ACCESSION: MSBNK-Metabolon-MT000137
RECORD_TITLE: Deoxycholic 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$NAME: Deoxycholic acid
CH$NAME: deoxycholate
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(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 83-44-3
CH$LINK: HMDB HMDB00626
CH$LINK: KEGG C04483
CH$LINK: LIPIDMAPS LMST04010040
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: COMPTOX DTXSID0042662

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$SPLASH: splash10-0002-0009000000-8078ef73008efc65c713
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  243.3 0.5 5
  299.5 0.5 5
  310.2 0.2 2
  311.4 0.4 4
  312.3 0.2 2
  314.2 0.7 7
  317.4 0.7 7
  318.4 0.2 2
  319.4 0.5 5
  325.4 0.8 8
  326.3 1.4 14
  326.7 1.4 14
  327.3 28.5 285
  328.4 8.9 89
  329.3 26.7 267
  330.4 6.1 61
  337.4 0.4 4
  342.4 0.1 1
  343.4 5.4 54
  344.4 1.6 16
  345.3 100.0 999
  346.3 26.6 266
  347.3 47.5 475
  348.4 11.8 118
  353.3 0.4 4
  354.3 1.9 19
  355.3 31.7 317
  356.3 7.4 74
  362.4 0.3 3
  363.5 0.2 2
  364.4 0.8 8
  364.9 1.9 19
  365.5 0.2 2
  366.0 0.1 1
  371.3 0.4 4
  372.3 0.2 2
  373.3 2.0 20
  374.3 0.4 4
//