ACCESSION: MSBNK-Metabolon-MT000116
RECORD_TITLE: Taurocholic acid; LC-ESI-IT; MS2; m/z: 514.3; [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$NAME: Taurocholic acid
CH$NAME: taurocholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Taurine conjugates
CH$FORMULA: C₂₆H₄₅NO₇S
CH$EXACT_MASS: 515.29167
CH$SMILES: [C@H](C1)(O)CC[C@]([C@H]24)(C)[C@@H]1C[C@H]([C@H]2[C@@H]([C@@](C)([C@H](C4)O)3)CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)3)O
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
CH$LINK: CAS 145-42-6
CH$LINK: HMDB HMDB00036
CH$LINK: KEGG C05122
CH$LINK: LIPIDMAPS LMST05040001
CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N
CH$LINK: COMPTOX DTXSID00883259

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$FOCUSED_ION: PRECURSOR_M/Z 514.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0gvk-0019610000-6cd348047dc06e3abb7e
PK$NUM_PEAK: 302
PK$PEAK: m/z int. rel.int.
  147.1 1.8 18
  148.2 0.4 4
  163.3 0.1 1
  165.0 0.6 6
  170.3 0.5 5
  175.2 0.2 2
  176.2 0.4 4
  177.2 2.9 29
  178.1 0.9 9
  179.3 0.4 4
  179.8 0.5 5
  181.4 0.3 3
  181.9 3.2 32
  182.4 0.4 4
  183.2 1.0 10
  189.1 0.7 7
  192.2 1.4 14
  195.2 0.4 4
  197.3 0.3 3
  199.2 0.6 6
  200.1 0.5 5
  201.2 0.5 5
  203.3 1.5 15
  205.2 0.7 7
  206.1 1.3 13
  207.2 0.2 2
  207.9 1.1 11
  209.2 0.7 7
  211.7 0.7 7
  213.4 0.7 7
  215.3 1.1 11
  216.4 0.2 2
  217.1 1.5 15
  218.4 0.5 5
  219.2 0.7 7
  220.1 1.0 10
  221.4 1.4 14
  223.4 0.3 3
  225.2 0.6 6
  226.2 0.2 2
  227.4 1.3 13
  228.4 0.6 6
  229.2 1.0 10
  230.2 0.5 5
  231.1 0.6 6
  232.2 0.3 3
  233.3 0.9 9
  234.4 0.3 3
  235.2 0.2 2
  236.0 0.2 2
  237.1 0.2 2
  238.4 0.4 4
  239.2 0.6 6
  241.2 0.7 7
  242.4 0.7 7
  243.3 2.4 24
  244.1 0.7 7
  245.2 1.2 12
  246.4 0.4 4
  247.0 0.4 4
  248.2 0.5 5
  250.1 0.3 3
  251.4 0.9 9
  253.4 1.0 10
  254.2 1.5 15
  255.2 0.4 4
  256.3 0.8 8
  256.9 1.5 15
  257.4 1.4 14
  258.4 0.9 9
  259.2 2.2 22
  260.2 0.4 4
  261.2 2.3 23
  262.2 0.8 8
  263.3 0.6 6
  264.2 0.8 8
  265.3 0.4 4
  267.4 0.5 5
  268.5 0.6 6
  269.3 1.3 13
  270.0 1.2 12
  271.2 0.7 7
  273.4 0.3 3
  274.3 2.0 20
  275.5 4.1 41
  276.2 1.2 12
  277.3 1.5 15
  278.4 0.8 8
  279.2 1.4 14
  280.0 0.4 4
  281.3 0.8 8
  282.2 0.4 4
  283.4 0.6 6
  284.2 0.6 6
  285.2 0.9 9
  286.2 2.4 24
  287.0 0.3 3
  288.3 1.5 15
  289.2 0.2 2
  289.9 1.2 12
  290.3 0.3 3
  291.2 0.7 7
  292.2 0.8 8
  293.3 0.4 4
  294.4 0.1 1
  295.0 0.9 9
  296.2 0.6 6
  296.7 1.2 12
  297.3 2.5 25
  298.2 1.4 14
  299.3 1.2 12
  300.4 1.5 15
  301.7 2.4 24
  302.2 0.7 7
  303.0 0.5 5
  303.9 0.6 6
  304.4 0.9 9
  305.3 0.3 3
  306.6 0.5 5
  307.4 0.7 7
  308.4 1.1 11
  309.1 0.3 3
  309.6 0.8 8
  310.2 0.2 2
  312.5 0.3 3
  313.4 1.5 15
  314.2 3.8 38
  314.6 0.4 4
  315.3 3.7 37
  316.4 1.3 13
  317.3 0.8 8
  318.2 1.0 10
  318.8 3.8 38
  319.3 2.3 23
  320.2 0.8 8
  321.4 1.0 10
  322.4 0.4 4
  322.9 0.6 6
  323.3 4.9 49
  324.3 1.7 17
  325.2 1.7 17
  326.2 0.9 9
  326.8 0.9 9
  327.2 1.2 12
  328.3 6.5 65
  329.3 4.3 43
  330.3 2.8 28
  331.2 0.4 4
  332.2 0.8 8
  333.3 6.6 66
  334.3 2.5 25
  335.3 10.8 108
  336.3 1.9 19
  337.4 1.8 18
  337.9 1.3 13
  339.1 1.5 15
  339.6 2.4 24
  340.3 1.7 17
  340.7 1.6 16
  341.6 1.6 16
  342.5 2.1 21
  343.2 3.4 34
  344.3 1.5 15
  345.3 1.8 18
  345.8 0.6 6
  346.3 0.6 6
  348.2 2.1 21
  349.3 1.2 12
  350.2 1.2 12
  350.8 0.7 7
  351.3 15.9 159
  352.2 3.5 35
  352.6 8.6 86
  353.2 87.8 877
  354.3 22.0 220
  355.3 0.9 9
  356.3 2.1 21
  356.7 0.3 3
  357.4 0.9 9
  358.3 1.0 10
  359.2 1.6 16
  360.3 0.5 5
  362.2 0.4 4
  364.4 0.8 8
  365.2 1.4 14
  366.2 1.5 15
  367.3 1.5 15
  368.3 6.1 61
  369.3 19.7 197
  370.3 18.4 184
  371.3 38.0 380
  372.3 8.7 87
  373.4 2.3 23
  373.8 0.9 9
  374.4 0.5 5
  376.3 1.4 14
  377.2 0.3 3
  378.4 1.5 15
  379.0 0.3 3
  380.1 3.3 33
  381.4 0.5 5
  382.1 2.1 21
  383.0 3.4 34
  384.3 0.9 9
  385.3 1.0 10
  386.3 2.4 24
  387.3 3.5 35
  388.3 5.3 53
  389.3 5.9 59
  390.2 1.3 13
  390.7 0.4 4
  391.2 2.5 25
  392.2 3.2 32
  393.6 3.0 30
  394.3 5.9 59
  395.2 5.4 54
  396.3 5.7 57
  397.3 2.2 22
  398.5 1.5 15
  399.4 1.9 19
  400.1 13.1 131
  401.5 1.7 17
  402.4 6.8 68
  403.4 1.1 11
  404.3 0.8 8
  405.8 1.3 13
  406.4 1.3 13
  407.4 0.6 6
  408.4 1.9 19
  410.3 4.9 49
  411.5 1.9 19
  412.3 26.8 268
  413.4 8.6 86
  414.4 11.5 115
  415.4 3.7 37
  418.4 0.5 5
  419.6 0.6 6
  420.3 0.6 6
  421.2 0.2 2
  424.3 3.0 30
  425.2 0.6 6
  426.5 0.6 6
  427.4 2.0 20
  428.3 1.6 16
  429.3 1.4 14
  430.3 13.2 132
  431.3 4.2 42
  431.7 4.8 48
  432.4 10.4 104
  433.0 0.3 3
  433.4 2.9 29
  434.5 0.3 3
  435.3 0.4 4
  438.6 0.2 2
  440.2 0.7 7
  441.9 1.0 10
  442.3 1.3 13
  443.4 0.2 2
  444.3 0.6 6
  445.9 0.8 8
  446.3 1.0 10
  448.2 0.8 8
  449.7 0.4 4
  450.4 5.7 57
  451.4 1.7 17
  452.1 0.5 5
  454.2 1.0 10
  455.3 3.2 32
  456.1 0.4 4
  460.4 1.0 10
  465.1 0.2 2
  466.3 0.5 5
  467.3 0.8 8
  468.3 0.8 8
  469.2 2.8 28
  470.3 2.3 23
  471.2 1.4 14
  472.3 0.6 6
  475.4 0.1 1
  477.4 0.3 3
  479.4 0.8 8
  480.8 0.2 2
  481.5 0.3 3
  482.2 2.6 26
  483.3 0.5 5
  484.4 0.3 3
  485.2 0.6 6
  486.4 2.0 20
  487.3 0.4 4
  493.3 7.8 78
  494.1 0.2 2
  494.8 0.3 3
  495.3 6.2 62
  496.3 100.0 999
  497.3 31.2 312
  498.3 1.3 13
  511.3 1.4 14
  512.3 7.2 72
  513.3 4.7 47
  514.3 59.6 595
  515.3 14.7 147
  833.4 0.4 4
//