ACCESSION: MSBNK-BGC_Munich-RP006002
RECORD_TITLE: Taurodeoxycholate; 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 60

CH$NAME: Taurodeoxycholate
CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
CH$LINK: CAS 516-50-7
CH$LINK: CHEBI 9410
CH$LINK: LIPIDMAPS LMST05040013
CH$LINK: PUBCHEM CID:2733768
CH$LINK: INCHIKEY AWDRATDZQPNJFN-VAYUFCLWSA-N
CH$LINK: CHEMSPIDER 2015539
CH$LINK: COMPTOX DTXSID00873418

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$CHROMATOGRAPHY: RETENTION_TIME 4.401 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 500.3041
MS$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$SPLASH: splash10-03di-0000900000-901ba21915ae4d363a70
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  126.0223 310 1
  161.1327 300 1
  208.0634 238 1
  215.1803 294 1
  229.1967 196 1
  297.2226 232 1
  302.1395 412 2
  321.257 518 2
  328.1577 494 2
  330.1787 204 1
  339.2682 4420 24
  340.2721 816 4
  342.1777 214 1
  354.1748 626 3
  356.189 216 1
  368.189 388 2
  382.2049 514 2
  463.3235 202 1
  463.3386 278 1
  464.283 182060 999
  465.2869 63042 345
  466.2863 12480 68
  467.2859 1408 7
  482.294 18286 100
  483.297 5514 30
  484.2985 1234 6
  500.3036 4008 21
  502.3056 396 2
//