ACCESSION: MSBNK-BGC_Munich-RP030113
RECORD_TITLE: 3-Cholic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 301

CH$NAME: 3-Cholic acid
CH$NAME: 3-Epicholic acid
CH$NAME: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.2876
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CHEBI 88105
CH$LINK: LIPIDMAPS LMST04010086
CH$LINK: PUBCHEM CID:5283870
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UXWVVXDJSA-N
CH$LINK: CHEMSPIDER 4446958

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.263 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 815.5671
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803
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$SPLASH: splash10-0a4i-0001900000-349d2715b3acc0958903
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.0351 130 11
  95.05 120 10
  169.159 28 2
  205.1568 34 3
  215.1453 32 2
  251.2031 62 5
  252.2063 36 3
  289.2172 224 19
  290.2223 70 6
  322.1322 34 3
  325.2538 52 4
  343.2644 776 69
  344.2655 100 8
  345.2818 62 5
  353.2486 52 4
  363.292 404 35
  387.2686 28 2
  389.2688 178 15
  390.2787 44 3
  405.2686 40 3
  407.2805 11230 999
//