MassBank Record: RP026503



 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; 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: RP026503
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.389 min AC$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$SPLASH: splash10-0006-2693000000-4871e1be4ad1392199ce PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 55.0538 42 287 81.0692 64 437 83.0853 80 547 83.2937 58 396 93.0702 142 971 95.0858 96 656 105.0692 128 875 109.0255 68 465 109.1013 42 287 119.2217 56 383 143.085 88 602 148.0046 54 369 149.0258 48 328 151.0967 46 314 155.0829 40 273 162.2342 40 273 165.1277 40 273 171.104 44 301 177.0057 40 273 182.106 42 287 185.1308 44 301 187.1468 50 342 193.1184 44 301 195.1213 42 287 197.1327 76 520 198.1324 38 260 199.1458 98 670 201.162 68 465 209.1323 58 396 211.1443 36 246 213.1631 42 287 215.1509 72 492 225.1637 52 355 229.122 52 355 229.1587 76 520 235.1483 64 437 239.1603 40 273 239.1792 54 369 243.1368 146 999 244.1427 130 889 249.1603 52 355 251.1796 40 273 253.1551 38 260 253.1975 52 355 257.0452 38 260 261.1466 40 273 263.1794 102 697 267.1981 52 355 277.1935 42 287 285.1949 38 260 286.1887 42 287 287.1964 56 383 288.0312 54 369 293.2227 36 246 307.2423 70 478 317.2218 68 465 318.2324 66 451 325.222 50 342 352.9985 54 369 353.2476 110 752 354.2432 126 862 371.2478 38 260 //