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MassBank Record: BML01206

Deoxycholic acid methyl ester; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-

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

ACCESSION: BML01206
RECORD_TITLE: Deoxycholic acid methyl ester; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-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 1.560

CH$NAME: Deoxycholic acid methyl ester
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H42O4
CH$EXACT_MASS: 406.30831
CH$SMILES: CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3
CH$LINK: CAS 3245-38-3
CH$LINK: CHEMSPIDER 86301
CH$LINK: PUBCHEM CID:95608
CH$LINK: INCHIKEY ZHUOOEGSSFNTNP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 11.515
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 465
MS$FOCUSED_ION: PRECURSOR_M/Z 465.3216
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0000900000-2b7255fee9d59fd980c3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  101.5153 31 17
  103.7478 21 11
  113.1331 33 18
  129.8693 37 20
  192.2444 22 12
  216.994 31 17
  218.9983 29 16
  219.0137 33 18
  219.5832 36 20
  220.391 31 17
  299.4981 36 20
  383.0064 20 11
  465.2294 34 19
  465.3188 1825 999
//

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