MassBank Record: BML80287

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3(2'-Chlorophenyl)-7-ethoxycoumarin; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80287
RECORD_TITLE: 3(2'-Chlorophenyl)-7-ethoxycoumarin; 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 1.294

CH$NAME: 3(2'-Chlorophenyl)-7-ethoxycoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H13ClO3
CH$EXACT_MASS: 300.05532199999998965722625143826007843017578125
CH$SMILES: CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C17H13ClO3/c1-2-20-12-8-7-11-9-14(17(19)21-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,2H2,1H3
CH$LINK: CHEMSPIDER 600391
CH$LINK: INCHIKEY GIFPGRLKDGPYAR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:689007

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 9.596
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0009000000-1dc36f3b9e187f390e5e
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  301.0625765 21511432 999
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