ACCESSION: MSBNK-BGC_Munich-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
//