MassBank Record: RP006202



 Tauroursodeoxycholic acid; 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: RP006202
RECORD_TITLE: Tauroursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.883 min AC$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$SPLASH: splash10-03di-0000900000-142b78b84f0d359ca604 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 126.022 260 1 149.1305 152 1 175.1475 798 5 189.1638 408 2 201.1634 1226 8 203.1782 178 1 208.0635 1352 8 213.1652 156 1 215.1784 518 3 229.1928 198 1 243.2084 232 1 257.1905 186 1 263.2701 164 1 276.1311 184 1 288.1262 688 4 290.1474 292 1 300.1271 154 1 302.142 730 4 314.1432 586 3 316.1582 416 2 321.2589 900 5 322.2571 250 1 328.1567 252 1 330.172 310 2 339.2676 4806 31 340.2712 1146 7 342.1718 326 2 354.173 504 3 355.1778 242 1 356.1883 298 1 368.1881 246 1 370.2089 170 1 382.2042 590 3 383.2067 278 1 463.2517 166 1 463.2747 160 1 463.3159 230 1 463.3389 202 1 464.2827 151016 999 465.2856 50398 333 466.2853 9194 60 467.2833 1226 8 482.2929 1430 9 483.2974 396 2 //