MassBank Record: RP030213



 3-Dehydrocholic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //