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MassBank Record: BML01566

3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01566
RECORD_TITLE: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 179
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0677
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00b9-0930000000-ae9f6f4a7e4ed8a67c6f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  101.0376 91 173
  102.0465 180 342
  103.0581 23 44
  105.0693 33 63
  111.001 69 131
  115.0534 110 209
  116.0605 67 127
  117.0705 116 220
  121.065 33 63
  125.0134 125 237
  127.0564 29 55
  128.0615 29 55
  130.0406 86 163
  131.0471 20 38
  137.0154 199 378
  138.9979 43 82
  145.0629 161 306
  149.0168 81 154
  152.0664 43 82
  165.0679 67 127
  166.0758 21 40
  177.0649 34 65
  178.076 386 733
  179.0847 526 999
  180.0903 20 38
  189.0686 96 182
  190.0781 96 182
  191.0838 231 439
  192.0938 37 70
  193.0987 98 186
  194.1062 45 85
  199.0334 23 44
  202.0794 22 42
  203.0867 90 171
  205.1015 50 95
  206.076 22 42
  207.0793 344 653
  221.0953 359 682
  222.1032 137 260
  225.038 30 57
  226.0531 34 65
  241.0388 139 264
  242.0487 120 228
  249.0865 36 68
//

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