MassBank Record: RP006201



 Tauroursodeoxycholic 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: RP006201
RECORD_TITLE: Tauroursodeoxycholic 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 62

CH$NAME: Tauroursodeoxycholic acid CH$NAME: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H45NO6S CH$EXACT_MASS: 499.2968 CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 CH$LINK: CAS 14605-22-2 CH$LINK: CHEBI 80774 CH$LINK: KEGG C16868 CH$LINK: LIPIDMAPS LMST05040015 CH$LINK: PUBCHEM CID:9848818 CH$LINK: INCHIKEY BHTRKEVKTKCXOH-LBSADWJPSA-N CH$LINK: CHEMSPIDER 8024531
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$CHROMATOGRAPHY: RETENTION_TIME 3.883 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 500.304 MS$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$SPLASH: splash10-03e9-0000910000-a650c93a58d1e1ecb21a PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 201.3403 112 1 246.3283 114 1 253.2978 116 1 336.3263 128 1 339.2695 184 1 385.0802 122 1 394.2509 110 1 397.091 130 1 417.9842 138 1 424.1778 110 1 459.2166 112 1 463.0821 120 1 463.2834 118 1 463.3012 126 1 463.3204 130 1 463.3439 144 1 464.2823 109334 999 465.2856 30396 277 466.2849 6902 63 467.2877 540 4 468.2768 142 1 481.2607 142 1 482.2928 48520 443 483.2964 13224 120 484.2946 2110 19 486.2989 146 1 500.3031 25416 232 502.2362 114 1 502.3047 1480 13 //