ACCESSION: MSBNK-BGC_Munich-RP030213
RECORD_TITLE: 3-Dehydrocholic 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 302

CH$NAME: 3-Dehydrocholic acid
CH$NAME: (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-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]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C
CH$IUPAC: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 2304-89-4
CH$LINK: PUBCHEM CID:159655
CH$LINK: INCHIKEY OEKUSRBIIZNLHZ-YXRVOZSUSA-N
CH$LINK: CHEMSPIDER 140376

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$CHROMATOGRAPHY: RETENTION_TIME 4.643 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 811.5365
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2646
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$SPLASH: splash10-0a4i-0012900000-bbd92942e1e8b70d6525
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  83.0503 38 2
  215.1783 40 2
  245.1923 38 2
  259.1764 34 2
  261.2209 68 4
  271.2067 120 7
  272.2085 38 2
  273.223 84 5
  289.2173 2348 152
  290.2211 288 18
  291.2323 200 13
  315.2356 28 1
  325.255 130 8
  327.2324 28 1
  341.2494 106 6
  343.2269 54 3
  343.2645 694 45
  344.2651 118 7
  359.2589 174 11
  361.2748 2048 133
  363.2775 36 2
  367.2276 38 2
  369.244 144 9
  387.2563 58 3
  405.2642 15366 999
//