MassBank Record: BML80282

Home Search Record Index Data Privacy Imprint

3(2',4'-Dichlorophenyl)-4-phenylcoumarin; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80282
RECORD_TITLE: 3(2',4'-Dichlorophenyl)-4-phenylcoumarin; LC-APCI-QTOF; MS; POSITIVE
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 1.418

CH$NAME: 3(2',4'-Dichlorophenyl)-4-phenylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H12Cl2O2
CH$EXACT_MASS: 366.0214349999999967621988616883754730224609375
CH$SMILES: C1=CC=C(C=C1)C2=C(C(=O)OC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl
CH$IUPAC: InChI=1S/C21H12Cl2O2/c22-14-10-11-15(17(23)12-14)20-19(13-6-2-1-3-7-13)16-8-4-5-9-18(16)25-21(20)24/h1-12H
CH$LINK: CHEMSPIDER 3252106
CH$LINK: INCHIKEY VDYVENFAJIUXMK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4035504

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 10.512
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0009000000-e129ed03b8091626ba11
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  367.0286765 1721628 999
//