ACCESSION: MSBNK-Metabolon-MT000031
RECORD_TITLE: Chenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 391.4; [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$NAME: Chenodeoxycholic acid
CH$NAME: chenodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Bile acids and derivatives; C24 bile acids, alcohols, and derivatives
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: CAS 474-25-9
CH$LINK: HMDB HMDB00518
CH$LINK: KEGG C02528
CH$LINK: LIPIDMAPS LMST04010032
CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N
CH$LINK: COMPTOX DTXSID2020260

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$FOCUSED_ION: PRECURSOR_M/Z 391.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0002-0009000000-ad2d2440db7f3f1c8a2e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  243.3 0.2 2
  299.4 0.2 2
  311.3 0.8 8
  314.2 0.3 3
  317.4 1.5 15
  318.4 0.4 4
  319.4 0.3 3
  325.4 1.5 15
  326.3 0.1 1
  327.4 9.6 96
  328.4 8.6 86
  329.4 13.8 138
  330.5 6.1 61
  337.5 0.3 3
  343.3 10.8 108
  345.3 100.0 999
  346.3 17.7 177
  347.4 48.7 487
  348.3 8.3 83
  353.3 0.2 2
  355.3 9.5 95
  356.4 2.5 25
  362.3 0.3 3
  364.7 2.2 22
  366.2 0.2 2
  371.2 0.7 7
  373.3 10.2 102
  374.3 2.6 26
  391.3 0.1 1
//