ACCESSION: MSBNK-Metabolon-MT000071
RECORD_TITLE: Taurodeoxycholic 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$NAME: Taurodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Taurine conjugates
CH$FORMULA: C₂₆H₄₅NO₆S
CH$EXACT_MASS: 499.29676
CH$SMILES: C(C(C([H])(C41C)CCC1(C(C(CC(O)4)([H])2)([H])CCC([H])(C3)C2(C)CCC3O)[H])C)CC(=O)NCCS(O)(=O)=O
CH$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$LINK: CAS 207737-97-1
CH$LINK: HMDB HMDB00896
CH$LINK: KEGG C05463
CH$LINK: LIPIDMAPS LMST05040004
CH$LINK: INCHIKEY AWDRATDZQPNJFN-VAYUFCLWSA-N
CH$LINK: COMPTOX DTXSID00873418

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$SPLASH: splash10-0a4i-0009500000-11f56619a58a7f9fe2df
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  154.1 1.5 15
  165.0 0.1 1
  179.1 0.1 1
  187.1 0.1 1
  206.4 0.1 1
  219.1 0.1 1
  232.3 0.8 8
  234.0 0.1 1
  242.2 0.1 1
  247.4 0.6 6
  276.4 1.1 11
  281.4 0.2 2
  289.4 0.2 2
  297.3 1.7 17
  299.4 0.1 1
  301.3 0.2 2
  309.4 0.1 1
  310.4 0.1 1
  311.4 0.4 4
  313.2 0.2 2
  314.0 0.1 1
  314.7 0.2 2
  317.3 0.3 3
  318.3 1.2 12
  322.5 0.2 2
  323.4 0.6 6
  325.3 3.0 30
  326.2 0.8 8
  327.2 0.6 6
  327.9 2.2 22
  328.4 0.1 1
  329.3 0.4 4
  330.7 0.1 1
  331.4 0.5 5
  334.1 0.2 2
  335.3 0.3 3
  337.3 0.5 5
  338.4 0.1 1
  339.3 0.6 6
  342.8 3.1 31
  343.5 0.8 8
  344.4 0.1 1
  345.4 1.8 18
  346.4 0.4 4
  347.4 0.4 4
  352.5 2.2 22
  353.3 4.6 46
  354.2 0.1 1
  355.2 100.0 999
  356.3 27.3 273
  358.4 0.1 1
  358.8 0.2 2
  365.1 0.1 1
  366.2 0.4 4
  368.0 1.8 18
  368.8 0.1 1
  369.4 0.3 3
  369.9 0.5 5
  370.4 2.4 24
  371.3 6.0 60
  372.3 3.8 38
  373.4 4.6 46
  374.4 1.5 15
  375.4 0.5 5
  376.4 0.5 5
  377.3 0.1 1
  378.4 1.0 10
  379.5 0.4 4
  380.3 0.5 5
  384.4 0.4 4
  385.4 0.4 4
  385.9 0.2 2
  386.4 1.6 16
  387.4 0.3 3
  388.4 1.9 19
  389.3 0.2 2
  390.4 1.9 19
  391.4 0.7 7
  393.6 0.2 2
  394.4 0.2 2
  395.4 0.2 2
  396.4 0.5 5
  397.3 0.3 3
  397.7 0.2 2
  398.4 2.9 29
  399.4 0.5 5
  400.4 0.1 1
  401.0 2.0 20
  401.4 0.1 1
  402.3 5.4 54
  403.4 2.0 20
  404.4 2.5 25
  405.4 0.4 4
  412.4 1.6 16
  413.4 2.5 25
  413.8 0.3 3
  414.3 18.0 180
  415.4 4.5 45
  416.4 7.1 71
  417.4 2.0 20
  432.3 1.0 10
  433.4 0.1 1
  434.3 2.2 22
  435.3 1.9 19
  436.5 0.1 1
  453.4 0.2 2
  465.4 0.2 2
  466.3 1.3 13
  467.5 0.8 8
  468.2 0.2 2
  470.4 0.1 1
  471.4 0.9 9
  477.2 0.2 2
  479.3 0.4 4
  480.3 12.2 122
  481.4 5.2 52
  483.3 0.1 1
  496.3 2.9 29
  497.3 1.2 12
  498.3 30.3 303
  499.4 6.2 62
//