MassBank Record: RP026501



 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //