MassBank Record: RP026701



 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; 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: RP026701
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; 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 267

CH$NAME: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL CH$NAME: Hyocholic acid CH$NAME: (4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.2876 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 CH$LINK: CAS 547-75-1 CH$LINK: CHEBI 81244 CH$LINK: KEGG C17649 CH$LINK: LIPIDMAPS LMST04010064 CH$LINK: PUBCHEM CID:92805 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N CH$LINK: CHEMSPIDER 83777
AC$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 4.512 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 817.5828 MS$FOCUSED_ION: PRECURSOR_M/Z 409.2949 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: splash10-00di-0009000000-5d3f513ad5dd31c77496 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 159.1143 306 1 309.2598 208 1 319.2432 528 2 337.252 4042 20 338.2574 508 2 343.2619 202 1 345.2813 220 1 355.2632 75454 384 356.2665 15134 77 373.2741 196020 999 374.2771 64648 329 375.2805 5396 27 376.283 276 1 391.2842 30522 155 392.2877 6672 34 393.2897 640 3 409.2945 37178 189 //