ACCESSION: MSBNK-Metabolon-MT000095
RECORD_TITLE: Taurochenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 498.3; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Taurochenodeoxycholic acid
CH$NAME: taurochenodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Taurine conjugates
CH$FORMULA: C₂₆H₄₅NO₆S
CH$EXACT_MASS: 499.29676
CH$SMILES: C(C(C(C1(C)4)([H])CCC1([H])C(C(O)3)(C(CC4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCCS(O)(=O)=O
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 6009-98-9
CH$LINK: HMDB HMDB00951
CH$LINK: KEGG C05465
CH$LINK: LIPIDMAPS LMST05040005
CH$LINK: INCHIKEY BHTRKEVKTKCXOH-BJLOMENOSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 498.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-02ar-0006900000-53366e607f8bd2e50783
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  165.2 0.3 3
  178.1 1.8 18
  208.3 1.1 11
  234.2 1.0 10
  245.3 1.0 10
  258.4 0.2 2
  259.3 0.1 1
  261.2 2.2 22
  263.3 0.2 2
  275.4 0.2 2
  276.3 1.9 19
  277.4 0.2 2
  278.4 1.2 12
  286.1 0.3 3
  288.4 0.1 1
  290.3 2.9 29
  291.2 0.8 8
  292.4 3.7 37
  293.3 0.7 7
  295.1 0.2 2
  298.3 0.2 2
  299.3 1.5 15
  300.4 1.0 10
  301.4 2.6 26
  302.7 5.1 51
  304.3 0.9 9
  311.6 1.2 12
  312.3 0.4 4
  314.2 5.5 55
  315.0 3.2 32
  316.3 5.4 54
  317.6 2.0 20
  325.5 0.3 3
  326.4 0.2 2
  328.4 0.4 4
  330.3 8.1 81
  331.3 1.2 12
  335.2 0.2 2
  337.3 1.8 18
  339.4 0.9 9
  342.3 4.9 49
  343.5 3.4 34
  344.4 1.5 15
  345.3 1.3 13
  347.3 1.4 14
  349.2 0.1 1
  350.3 0.1 1
  352.4 1.6 16
  353.3 8.1 81
  354.4 4.8 48
  355.3 24.4 244
  356.3 6.8 68
  357.3 7.5 75
  358.4 1.4 14
  360.5 0.2 2
  361.1 0.3 3
  362.4 0.2 2
  364.2 0.1 1
  366.3 2.3 23
  367.4 1.2 12
  368.3 5.5 55
  369.7 2.6 26
  370.3 6.7 67
  371.3 5.6 56
  372.3 48.5 485
  373.4 26.1 261
  374.4 8.4 84
  375.4 3.8 38
  376.4 1.5 15
  378.5 2.0 20
  380.3 0.3 3
  381.4 0.1 1
  382.2 1.6 16
  384.3 14.2 142
  385.4 6.1 61
  386.3 83.5 834
  387.4 26.5 265
  388.3 0.4 4
  389.3 0.7 7
  390.3 1.7 17
  391.4 8.0 80
  392.1 2.3 23
  392.7 0.3 3
  394.4 0.1 1
  395.4 0.2 2
  396.3 19.3 193
  397.4 6.0 60
  398.4 20.6 206
  399.4 7.9 79
  400.4 0.5 5
  402.3 2.4 24
  403.6 4.4 44
  404.4 4.0 40
  405.3 1.1 11
  406.5 3.0 30
  408.2 0.2 2
  411.7 0.3 3
  412.4 0.6 6
  413.2 0.7 7
  414.3 100.0 999
  415.4 28.1 281
  416.4 52.6 525
  417.4 19.7 197
  426.4 0.8 8
  430.4 1.2 12
  431.2 1.1 11
  432.3 77.2 771
  433.4 23.4 234
  434.3 25.6 256
  435.4 6.0 60
  438.2 0.6 6
  454.1 0.1 1
  456.4 0.1 1
  466.4 0.5 5
  467.3 0.5 5
  468.1 2.6 26
  470.3 0.2 2
  471.2 0.5 5
  480.3 79.6 795
  481.3 25.9 259
  482.3 0.3 3
  483.6 0.3 3
  496.3 0.1 1
  498.3 76.1 760
  499.4 17.2 172
//