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) \n

ACCESSION: MT000122
RECORD_TITLE: Hyodeoxycholic acid; LC-ESI-IT; MS2; m/z: 391.4; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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 //