MassBank Record: RP007201



 Isolithocholic acid; 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: RP007201
RECORD_TITLE: Isolithocholic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 72

CH$NAME: Isolithocholic acid CH$NAME: (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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: C24H40O3 CH$EXACT_MASS: 376.2977 CH$SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 CH$LINK: CAS 1534-35-6 CH$LINK: CHEBI 81253 CH$LINK: KEGG C17658 CH$LINK: LIPIDMAPS LMST04010004 CH$LINK: PUBCHEM CID:164853 CH$LINK: INCHIKEY SMEROWZSTRWXGI-WFVDQZAMSA-N CH$LINK: CHEMSPIDER 144522
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$CHROMATOGRAPHY: RETENTION_TIME 5.809 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 377.305 MS$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$SPLASH: splash10-0a4i-0129000000-688889e2ea2250672f99 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 149.1314 46 53 163.1476 62 71 173.133 66 76 176.2006 68 78 180.0223 36 41 183.1385 40 46 195.1369 38 44 218.2016 50 57 221.1636 36 41 227.1769 46 53 229.061 88 101 235.165 50 57 237.1858 40 46 245.2226 56 64 254.0817 40 46 261.1828 50 57 263.2014 52 60 277.218 60 69 318.3133 54 62 323.2721 176 203 341.2837 296 343 353.2936 50 57 355.2602 88 101 357.2745 50 57 357.2863 44 50 359.2945 862 999 360.2992 296 343 375.2799 64 74 376.2939 40 46 //