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MassBank Record: BML01749

3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01749
RECORD_TITLE: 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin; 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 1.268

CH$NAME: 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H13ClO3
CH$EXACT_MASS: 348.055322
CH$SMILES: C1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)O)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H
CH$LINK: CHEMSPIDER 4880412
CH$LINK: PUBCHEM CID:6312947
CH$LINK: INCHIKEY JBSCMIAEEWZQBR-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 NEGATIVE
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 9.299
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 267
MS$FOCUSED_ION: PRECURSOR_M/Z 347.0480
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0194000000-8112dfdf8eb84b0b9419
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  117.6395 24 49
  130.2938 31 63
  150.9994 116 237
  189.6655 22 45
  193.7892 20 41
  206.2221 20 41
  226.0786 23 47
  239.0923 42 86
  241.0621 54 111
  251.8861 42 86
  254.0686 35 72
  259.5376 34 70
  267.0458 31 63
  267.0822 488 999
  267.1037 26 53
  267.1278 20 41
  267.1451 21 43
  269.0517 44 90
  282.0663 24 49
  283.0747 26 53
  285.0497 30 61
  285.067 41 84
  311.0717 184 377
  311.0969 24 49
  328.8755 44 90
  347.0467 218 446
//

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