MassBank Record: BML80307

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3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80307
RECORD_TITLE: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin; 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 1.346

CH$NAME: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H13ClO2
CH$EXACT_MASS: 284.06040699999999787905835546553134918212890625
CH$SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C17H13ClO2/c1-10-3-8-15-14(9-10)11(2)16(17(19)20-15)12-4-6-13(18)7-5-12/h3-9H,1-2H3
CH$LINK: CHEMSPIDER 600178
CH$LINK: INCHIKEY RGNMXSPMIDBLKW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:688774

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 9.984
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-000i-0090000000-a6e0c7992a8a2bc5021c
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  285.0676765 44889358 999
//