MassBank Record: RP026601



 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; 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: RP026601
RECORD_TITLE: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE; 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 266

CH$NAME: 5?-CHOLANIC ACID-3?-OL-7_12-DIONE CH$NAME: 3-Hydroxy-7,12-diketocholanoic acid CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H36O5 CH$EXACT_MASS: 404.2563 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 CH$LINK: CHEBI 138389 CH$LINK: LIPIDMAPS LMST04010192 CH$LINK: PUBCHEM CID:3080560 CH$LINK: INCHIKEY MAFJMPFLJJCSTB-FQBQTYDJSA-N CH$LINK: CHEMSPIDER 2338317
AC$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 4.147 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.2631 MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636 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-0009400000-fff3fc3f27035c102589 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 243.1361 312 1 305.2268 1096 3 309.1846 494 1 323.2368 3846 13 324.239 562 2 333.2208 570 2 341.2475 362 1 351.2316 23242 84 352.235 3798 13 353.2382 282 1 369.2422 47810 172 370.2452 9080 32 371.2469 922 3 387.2525 276258 999 388.2558 73180 264 389.2592 7864 28 390.2654 460 1 405.2633 239452 865 407.2699 7144 25 //