MassBank MassBank Search Contents Download

MassBank Record: MT000122

Hyodeoxycholic acid; LC-ESI-IT; MS2; m/z: 391.4; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000122
RECORD_TITLE: Hyodeoxycholic 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$NAME: Hyodeoxycholic acid
CH$NAME: hyodeoxycholate
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([H])4)([H])(O)CC(C1([H])2)(C(C3(C)CCC([H])(O)C4)([H])CCC(C([H])(CC2)C([H])(C)CCC(O)=O)1C)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CAS 83-49-8
CH$LINK: HMDB HMDB00733
CH$LINK: KEGG C15517
CH$LINK: INCHIKEY DGABKXLVXPYZII-SIBKNCMHSA-N

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$SPLASH: splash10-00di-0009000000-c3fdacd342e61e39bfc6
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  135.2 0.9 9
  143.2 1.6 16
  145.0 0.2 2
  175.5 2.0 20
  191.4 1.3 13
  196.2 0.5 5
  198.1 0.6 6
  207.9 0.1 1
  220.2 0.6 6
  225.2 0.3 3
  233.3 0.2 2
  243.4 1.5 15
  246.1 1.7 17
  251.4 0.1 1
  267.2 0.9 9
  273.5 1.6 16
  275.1 0.1 1
  285.4 0.6 6
  287.4 1.1 11
  288.4 0.5 5
  290.2 1.7 17
  311.3 1.3 13
  315.3 0.5 5
  316.2 0.4 4
  318.3 1.3 13
  319.3 0.4 4
  326.3 0.2 2
  327.3 2.1 21
  328.4 0.1 1
  328.8 4.3 43
  329.4 6.5 65
  330.5 2.4 24
  331.2 2.9 29
  337.3 0.2 2
  338.4 0.3 3
  339.1 0.3 3
  344.4 0.1 1
  345.3 0.7 7
  346.9 0.6 6
  347.4 0.5 5
  353.4 0.2 2
  353.9 0.8 8
  355.4 8.8 88
  356.3 3.0 30
  360.5 0.7 7
  363.0 0.6 6
  363.5 0.6 6
  364.2 1.7 17
  371.4 0.7 7
  372.2 0.6 6
  373.3 100.0 999
  374.3 23.1 231
  375.2 0.4 4
  379.1 0.1 1
  390.9 2.7 27
  391.4 1.5 15
  392.4 1.2 12
//

system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium