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MassBank Record: BML01726

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: BML01726
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 1.265

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 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 9.324
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 181
MS$FOCUSED_ION: PRECURSOR_M/Z 349.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053i-0290000000-d8fd53f01e3fedcbb825
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  152.0617 52 201
  153.074 34 131
  165.0666 22 85
  181.0636 259 999
  199.0311 92 355
  215.0257 79 305
  215.0809 70 270
  216.0987 23 89
  226.0748 41 158
  228.0903 41 158
  229.098 33 127
  239.0838 195 752
  240.0986 42 162
  241.1003 96 370
  250.0755 61 235
  251.0858 48 185
  252.0921 63 243
  253.105 25 96
  255.0757 26 100
  257.0947 246 949
  258.1087 25 96
  268.0863 116 447
  269.096 82 316
  271.074 112 432
  275.0589 32 123
  284.0819 81 312
  285.0888 91 351
  286.0972 161 621
  293.0692 27 104
  313.0845 66 255
//

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