ACCESSION: MSBNK-Metabolon-MT000012
RECORD_TITLE: Ursodeoxycholic acid; LC-ESI-IT; MS2; m/z: 391.3; [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$NAME: Ursodeoxycholic acid
CH$NAME: ursodeoxycholate
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 128-13-2
CH$LINK: HMDB HMDB00946
CH$LINK: KEGG C07880
CH$LINK: LIPIDMAPS LMST04010033
CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N
CH$LINK: COMPTOX DTXSID6023731

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$FOCUSED_ION: PRECURSOR_M/Z 391.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-0029000000-54929e08fef761ba2b28
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  127.2 1.7 17
  143.1 1.3 13
  182.2 1.8 18
  189.3 2.0 20
  205.3 2.3 23
  214.1 2.7 27
  219.3 2.2 22
  229.3 3.1 31
  233.4 4.1 41
  235.5 1.5 15
  236.4 0.9 9
  239.2 1.3 13
  243.1 1.8 18
  257.1 1.7 17
  259.0 0.3 3
  269.5 2.0 20
  273.3 1.1 11
  274.4 1.0 10
  276.3 0.9 9
  283.0 3.6 36
  286.2 2.7 27
  290.2 0.1 1
  293.2 7.9 79
  311.3 3.3 33
  317.5 0.5 5
  324.8 3.0 30
  326.4 1.2 12
  327.4 0.9 9
  328.5 0.1 1
  337.3 0.6 6
  343.4 1.6 16
  344.4 0.2 2
  345.5 0.3 3
  346.4 0.5 5
  347.0 0.3 3
  347.5 3.9 39
  353.4 0.6 6
  354.3 0.8 8
  355.4 10.4 104
  356.4 1.2 12
  360.1 0.1 1
  360.9 0.2 2
  363.3 1.4 14
  364.3 1.2 12
  365.1 0.3 3
  370.8 5.5 55
  371.3 2.0 20
  373.3 100.0 999
  374.3 28.3 283
  375.4 0.2 2
  391.3 2.3 23
  392.4 0.6 6
//