MassBank Record: RP026502



 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026502
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 12?-DIOL-7-ONE; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$SPLASH: splash10-0udi-0019000000-d4159e83918978a417be PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 83.0815 36 19 104.2349 38 20 112.2602 46 24 165.0877 44 23 172.2243 48 25 199.0607 38 20 199.147 42 22 206.1276 36 19 211.026 40 21 235.1404 46 24 243.1358 68 36 245.1535 140 75 253.1582 68 36 253.2184 72 38 254.1633 52 27 257.2572 42 22 268.1096 88 47 269.9955 36 19 271.1693 232 124 272.1751 76 40 274.2762 46 24 282.1588 38 20 287.1991 42 22 293.1856 40 21 293.2788 62 33 297.1846 46 24 307.2413 94 50 312.1925 48 25 315.0037 48 25 315.1878 36 19 317.2242 64 34 318.2115 36 19 318.2278 54 29 324.2924 36 19 325.255 108 58 328.0415 74 39 335.1386 58 31 335.2369 594 319 336.2435 162 87 340.2369 38 20 345.2153 84 45 350.1529 68 36 351.2265 44 23 353.2472 1860 999 354.2501 514 276 355.9884 42 22 369.2447 40 21 371.2593 878 471 372.2637 164 88 389.2684 562 301 390.2743 130 69 393.1354 38 20 //