ACCESSION: MSBNK-BGC_Munich-RP005801
RECORD_TITLE: Taurochenodeoxycholate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.293 min
AC$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$SPLASH: splash10-01q9-0000920000-d8880367bcc18bd75b07
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  126.2012 82 1
  150.1379 118 1
  157.3316 74 1
  158.2541 84 1
  168.1289 74 1
  184.0885 84 1
  193.9546 72 1
  212.9869 88 1
  226.2552 94 1
  238.0319 84 1
  242.2337 96 1
  246.0815 86 1
  247.1368 110 1
  248.0366 92 1
  256.9938 72 1
  258.2322 76 1
  260.2025 130 1
  262.1844 80 1
  266.2628 78 1
  268.3079 94 1
  270.0295 86 1
  270.2801 78 1
  274.0792 82 1
  274.2095 98 1
  274.247 74 1
  278.1644 98 1
  283.0504 74 1
  287.1945 94 1
  288.0249 74 1
  288.1257 110 1
  288.2992 86 1
  298.9976 94 1
  302.2121 90 1
  303.1495 94 1
  303.2834 82 1
  304.9558 112 1
  310.3439 80 1
  311.1314 108 1
  311.2163 72 1
  312.9745 94 1
  318.0288 104 1
  322.0954 106 1
  325.0811 90 1
  331.0737 102 1
  331.9401 84 1
  335.161 114 1
  337.0425 128 1
  339.2671 128 1
  343.0617 76 1
  343.1922 84 1
  344.2918 84 1
  347.9449 74 1
  348.1878 98 1
  349.0177 80 1
  349.0266 76 1
  350.2715 98 1
  352.0343 98 1
  361.2151 80 1
  363.2857 76 1
  365.1582 76 1
  365.337 82 1
  367.152 72 1
  367.9758 98 1
  368.1968 82 1
  371.1321 116 1
  379.1032 76 1
  382.2045 72 1
  382.3211 82 1
  383.1399 80 1
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  391.127 112 1
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  435.244 84 1
  436.2105 106 1
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  463.3061 92 1
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  465.286 16000 225
  466.2862 3256 45
  467.2918 422 5
  468.2837 86 1
  472.116 78 1
  473.1315 130 1
  478.0527 144 2
  480.2332 78 1
  481.1812 110 1
  481.24 104 1
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  481.3067 122 1
  482.2932 70828 999
  483.2962 21616 304
  484.2961 4154 58
  485.2327 74 1
  485.2929 688 9
  488.9783 80 1
  499.1724 98 1
  499.2342 146 2
  499.2511 142 2
  500.3034 44648 629
  502.3053 2386 33
  503.3055 474 6
//