ACCESSION: MSBNK-Metabolon-MT000010
RECORD_TITLE: Cholic acid; LC-ESI-IT; MS2; m/z: 407.4; [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$NAME: Cholic acid
CH$NAME: cholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Bile acids and derivatives; C24 bile acids, alcohols, and derivatives
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: OC(=O)CC[C@@H](C)[C@@H](C4)[C@](C)([C@@H](O)3)[C@@H](C4)[C@H]([C@H](O)1)[C@H](C3)[C@](C)(C2)[C@@H](C[C@H](O)C2)C1
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 81-25-4
CH$LINK: HMDB HMDB00619
CH$LINK: KEGG C00695 C01558
CH$LINK: LIPIDMAPS LMST04010001
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: COMPTOX DTXSID6040660

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$FOCUSED_ION: PRECURSOR_M/Z 407.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0007-0019000000-fb9a5b5952cf65eb7988
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  179.2 0.1 1
  193.3 1.1 11
  194.2 0.2 2
  195.3 0.5 5
  196.3 0.2 2
  203.2 0.3 3
  205.3 1.1 11
  206.3 0.2 2
  207.3 0.5 5
  208.4 0.2 2
  215.3 0.3 3
  217.2 0.4 4
  219.2 0.3 3
  221.3 0.2 2
  223.3 0.3 3
  225.4 0.3 3
  229.3 0.3 3
  231.3 0.5 5
  232.2 0.2 2
  233.3 1.5 15
  234.3 0.4 4
  241.2 0.3 3
  243.2 0.3 3
  244.3 0.3 3
  245.3 0.2 2
  249.3 1.1 11
  250.4 0.2 2
  251.3 9.8 98
  252.3 1.3 13
  253.4 0.1 1
  255.3 0.2 2
  257.4 0.1 1
  259.3 0.2 2
  261.4 0.3 3
  269.3 0.6 6
  271.3 0.4 4
  273.4 0.1 1
  277.3 0.1 1
  283.4 0.2 2
  284.4 0.2 2
  285.4 0.2 2
  286.3 0.1 1
  287.3 0.5 5
  289.3 25.1 251
  290.3 4.7 47
  291.3 0.2 2
  297.4 0.3 3
  299.3 0.5 5
  300.4 0.3 3
  301.3 0.2 2
  307.4 0.2 2
  309.3 0.7 7
  310.3 0.1 1
  311.3 0.2 2
  313.3 0.4 4
  314.4 0.1 1
  315.4 0.9 9
  316.4 0.2 2
  317.4 0.3 3
  318.3 0.3 3
  319.3 0.2 2
  320.3 0.2 2
  323.3 2.3 23
  324.4 0.6 6
  325.3 13.0 130
  326.4 3.5 35
  327.3 15.7 157
  328.3 3.7 37
  333.3 1.3 13
  334.6 0.9 9
  335.3 1.3 13
  336.4 0.4 4
  337.3 0.2 2
  341.3 5.3 53
  343.3 100.0 999
  344.3 25.3 253
  345.3 81.2 811
  346.4 19.4 194
  351.3 2.0 20
  352.4 0.8 8
  353.3 22.9 229
  354.3 6.0 60
  359.2 0.2 2
  360.1 0.2 2
  361.3 1.6 16
  363.0 4.4 44
  364.1 0.6 6
  369.3 1.2 12
  370.4 0.6 6
  371.3 13.1 131
  372.3 3.1 31
  376.7 0.2 2
  377.1 0.2 2
  385.4 0.1 1
  387.3 2.0 20
  388.4 1.0 10
  389.3 6.5 65
  390.3 1.7 17
  407.3 0.2 2
//