ACCESSION: MSBNK-BGC_Munich-RP026501
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 265

CH$NAME: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE
CH$NAME: 7-Ketodeoxycholic acid
CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₅
CH$EXACT_MASS: 406.2719
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 911-40-0
CH$LINK: CHEBI 16390
CH$LINK: LIPIDMAPS LMST04010184
CH$LINK: PUBCHEM CID:188292
CH$LINK: INCHIKEY RHCPKKNRWFXMAT-RRWYKFPJSA-N
CH$LINK: CHEMSPIDER 163659

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.389 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 389.2686
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-052r-0019200000-ec32d90342a7ccf346d0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  97.0643 76 34
  131.2952 46 20
  135.0044 48 21
  141.0297 70 31
  147.0447 38 17
  155.065 62 27
  199.1314 56 25
  205.9705 68 30
  207.0646 46 20
  207.099 68 30
  212.055 36 16
  221.0213 40 17
  222.1488 36 16
  224.1153 64 28
  246.1233 36 16
  246.1605 38 17
  256.1758 48 21
  257.1911 38 17
  271.1675 70 31
  272.1725 72 32
  313.0945 56 25
  324.0702 36 16
  326.1326 46 20
  329.2809 68 30
  335.2347 182 81
  336.2386 64 28
  348.1381 68 30
  349.0718 44 19
  353.2176 42 18
  353.2461 806 361
  354.2515 152 68
  354.2812 54 24
  365.0928 42 18
  370.0137 64 28
  371.2589 580 260
  372.2618 282 126
  373.1687 64 28
  374.2652 72 32
  381.2161 54 24
  389.2687 2228 999
  390.2706 454 203
  391.2708 116 52
  407.2805 1800 807
  409.2804 40 17
//