ACCESSION: MSBNK-MPC-RPSTD00000408
RECORD_TITLE: deoxycholic acid; LC-ESI-QTOF; MS2; [M+FA-H]-, EAD
DATE: 2022.09.14
AUTHORS: Artati A, MPC-HMGU [dtc]; Witting M, MPC-HMGU [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2022
CH$NAME: deoxycholic acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CHEBI CHEBI:28834
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: KEGG C04483
CH$LINK: LIPIDMAPS LMST04010040
AC$INSTRUMENT: ZenoTOF 7600, Sciex
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 12 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE EAD
AC$MASS_SPECTROMETRY: KINETIC_ENERGY 15 eV
AC$MASS_SPECTROMETRY: ELECTRON_CURRENT 6500 nA
AC$MASS_SPECTROMETRY: REACTION_TIME 65 ms
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18, 2.1 x 100 mm, 1.7um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/100 at 0 min, 5/95 at 1.5 min, 0.1/99.9 at 10.0 min, 0.1/99.9 at 12.0 min, 5/95 at 12.1 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: NAPS_RTI 1308
AC$CHROMATOGRAPHY: RETENTION_TIME 7.056 min
AC$CHROMATOGRAPHY: SOLVENT A 100% H2O + 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B 100% ACN + 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_INTENSITY 100
MS$FOCUSED_ION: PRECURSOR_M/Z 437.29086
MS$FOCUSED_ION: PRECURSOR_TYPE [M+FA-H]-
MS$DATA_PROCESSING: COMMENT Retention time indexing has been performed using linear interpolation.
MS$DATA_PROCESSING: COMMENT Additional two point correction has been performed.
MS$DATA_PROCESSING: COMMENT Uncorrected RI: 1307
MS$DATA_PROCESSING: COMMENT NAPS RT: 100:0.432min; 200:0.458min; 300:0.5295min; 400:0.816min; 500:2.1445min; 600:3.61min; 700:4.311min; 800:4.8565min; 900:5.3325min; 1000:5.7745min; 1100:6.1965min; 1200:6.6145min; 1300:7.025min; 1400:7.4315min; 1500:7.839min; 1600:8.242min; 1700:8.6405min; 1800:9.026min; 1900:9.394min; 2000:9.7405min
MS$DATA_PROCESSING: COMMENT Internal ID: MPCSTD000004
PK$SPLASH: splash10-000f-3009800000-aff498dfe007a40f3ef1
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  75.9628 523 14
  76.9696 387 10
  77.9675 1140 30
  78.9603 2178 58
  79.9602 4217 113
  80.9213 99 2
  80.9628 229 6
  81.9543 667 17
  83.9295 103 2
  85.9351 113 3
  87.9262 416 11
  88.9339 108 2
  90.0105 418 11
  92.0258 132 3
  93.9574 104 2
  94.9709 345 9
  95.9621 1670 44
  95.9746 904 24
  96.9623 436 11
  97.972 96 2
  98.9608 157 4
  99.9255 268 7
  103.9216 169 4
  104.9274 118 3
  109.9387 119 3
  113.9301 139 3
  116.9372 99 2
  126.9063 300 8
  130.9307 100 2
  138.9076 120 3
  147.8971 103 2
  156.9182 383 10
  267.353 104 2
  283.8093 135 3
  284.7081 102 2
  287.2852 93 2
  288.0118 184 4
  288.4956 97 2
  288.7973 116 3
  288.9392 97 2
  290.579 93 2
  290.7035 123 3
  291.3742 134 3
  291.4992 98 2
  291.5713 120 3
  291.6301 126 3
  292.8364 110 2
  292.9141 130 3
  293.4011 122 3
  293.9125 213 5
  294.1216 109 2
  295.0609 103 2
  295.29 103 2
  297.8337 107 2
  300.9663 98 2
  305.0238 105 2
  305.7976 97 2
  309.5664 116 3
  310.9836 101 2
  315.9405 109 2
  318.1922 132 3
  319.8654 179 4
  322.3326 95 2
  345.8081 105 2
  348.0775 103 2
  354.8419 128 3
  359.4729 108 2
  390.2746 93 2
  391.2965 37198 999
  392.3391 123 3
  392.3599 147 3
  392.5235 92 2
  392.5402 396 10
  392.5626 192 5
  392.5918 523 14
  392.6149 342 9
  392.6364 256 6
  406.4781 109 2
  417.0072 168 4
  435.8287 172 4
  435.8455 166 4
  437.0083 419 11
  437.2985 30875 829
  438.633 315 8
  438.6449 177 4
  438.6849 790 21
  438.7067 936 25
  438.7723 2617 70
  438.8289 1049 28
  467.4609 111 2
//