ACCESSION: MSBNK-Washington_State_Univ-BML01005
RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE 40 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 1.366

CH$NAME: Cholic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.287574
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)
CH$LINK: CAS 81-25-4
CH$LINK: CHEMSPIDER 297
CH$LINK: PUBCHEM CID:303
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 10.065
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 407
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0057900000-996b68cf9c64a56c394e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  195.1796 26 32
  201.1297 23 28
  205.1593 36 44
  215.5872 22 27
  223.1675 27 33
  231.1767 49 60
  233.1956 31 38
  249.1811 45 55
  251.1959 65 79
  271.2075 27 33
  287.1975 34 41
  289.2163 199 242
  325.2481 103 125
  327.2679 36 44
  335.247 27 33
  341.2449 53 64
  343.2621 257 313
  345.2672 32 39
  345.2866 99 120
  353.2491 99 120
  369.2315 25 30
  405.2739 51 62
  407.2531 22 27
  407.2772 821 999
//