ACCESSION: MSBNK-BGC_Munich-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
//