ACCESSION: MSBNK-Washington_State_Univ-BML01341
RECORD_TITLE: Dehydrocholic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.109

CH$NAME: Dehydrocholic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₄O₅
CH$EXACT_MASS: 402.240624
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)
CH$LINK: CAS 81-23-2
CH$LINK: CHEMSPIDER 2869
CH$LINK: PUBCHEM CID:2975
CH$LINK: INCHIKEY OHXPGWPVLFPUSM-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.153
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 401
MS$FOCUSED_ION: PRECURSOR_M/Z 401.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0022900000-e8d1227e6a01bb070ddc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  215.1474 22 18
  218.6532 20 17
  249.1529 92 77
  263.1678 21 18
  264.6473 22 18
  287.1946 31 26
  289.17 26 22
  291.1595 52 44
  313.1833 60 50
  331.1898 219 183
  383.2229 43 36
  401.2307 1194 999
//