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MassBank Record: BML01554

3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01554
RECORD_TITLE: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-000i-0290000000-7425cdc19d8392b800bc
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0506 22 12
  117.0682 55 29
  125.0128 26 14
  137.0147 168 89
  145.064 32 17
  149.0139 60 32
  165.0177 20 11
  165.0663 31 16
  178.0759 70 37
  179.0862 82 43
  191.0787 28 15
  191.0887 62 33
  192.0936 21 11
  193.0986 143 76
  194.1093 188 99
  205.0966 38 20
  206.1087 107 57
  207.0773 21 11
  221.0969 108 57
  222.1037 517 274
  222.1534 23 12
  226.0522 65 34
  229.0765 228 121
  242.0518 69 37
  249.0868 48 25
  255.0516 21 11
  257.0727 87 46
  283.0535 20 11
  285.067 1888 999
//

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