ACCESSION: MSBNK-BGC_Munich-RP005802
RECORD_TITLE: Taurochenodeoxycholate; 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 58

CH$NAME: Taurochenodeoxycholate
CH$NAME: TAUROCHENODEOXYCHOLIC ACID
CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₆S
CH$EXACT_MASS: 499.2968
CH$SMILES: C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$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$LINK: CAS 516-35-8
CH$LINK: CHEBI 16525
CH$LINK: KEGG C05465
CH$LINK: LIPIDMAPS LMST05040005
CH$LINK: PUBCHEM CID:387316
CH$LINK: INCHIKEY BHTRKEVKTKCXOH-BJLOMENOSA-N
CH$LINK: CHEMSPIDER 343282

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$CHROMATOGRAPHY: RETENTION_TIME 4.293 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$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$SPLASH: splash10-03di-0000900000-8d43b49971d776eb02e7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  126.0207 160 1
  161.132 202 1
  189.1629 238 1
  190.169 160 1
  200.3165 152 1
  201.1625 480 3
  208.0626 368 2
  215.1771 314 2
  274.1109 206 1
  276.1259 216 1
  287.2484 150 1
  288.1271 528 3
  300.1264 186 1
  302.1412 386 2
  314.1418 312 2
  316.1537 208 1
  321.2595 468 3
  328.1578 238 1
  339.2679 2496 17
  340.2734 502 3
  341.2683 148 1
  342.1789 246 1
  354.1765 416 2
  368.1871 272 1
  382.2071 536 3
  463.035 148 1
  463.2777 156 1
  463.2927 154 1
  463.3362 190 1
  464.2825 140398 999
  465.2859 47860 340
  466.2854 9990 71
  467.2827 1158 8
  482.2927 5886 41
  483.2966 1880 13
  484.2937 396 2
//