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MassBank Record: BML01542

3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01542
RECORD_TITLE: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-ESI-QTOF; MS2; CE 10 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 1.348

CH$NAME: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H13ClO2
CH$EXACT_MASS: 284.060407
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: PUBCHEM CID:688774
CH$LINK: INCHIKEY RGNMXSPMIDBLKW-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 POSITIVE
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 9.947
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 285
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0677
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090000000-9a2abb9a4fe4b00d9eb5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  137.0137 42 8
  137.0229 20 4
  149.0153 34 7
  178.0697 47 9
  179.0853 30 6
  193.103 24 5
  194.1037 40 8
  206.1074 28 5
  221.0961 58 11
  222.1062 136 27
  229.0788 74 15
  242.0467 29 6
  283.0495 39 8
  284.0582 29 6
  285.0672 5087 999
//

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