ACCESSION: MSBNK-Washington_State_Univ-BML01105
RECORD_TITLE: Lithocholic 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 1.575

CH$NAME: Lithocholic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.297745
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)
CH$LINK: CAS 434-13-9
CH$LINK: CHEMSPIDER 437560
CH$LINK: PUBCHEM CID:500165
CH$LINK: INCHIKEY SMEROWZSTRWXGI-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 11.556
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 375
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0009000000-422af30e7778e43f63d7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  100.3599 20 5
  154.9277 26 6
  189.917 24 6
  191.1284 22 5
  217.0011 192 44
  227.8859 24 6
  285.0581 26 6
  285.3436 31 7
  293.1778 51 12
  317.3261 20 5
  347.1956 22 5
  353.7115 25 6
  375.2892 4322 999
//