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MassBank Record: BML01552

3(2'-Chlorophenyl)-7-ethoxycoumarin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01552
RECORD_TITLE: 3(2'-Chlorophenyl)-7-ethoxycoumarin; 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 1.292

CH$NAME: 3(2'-Chlorophenyl)-7-ethoxycoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H13ClO3
CH$EXACT_MASS: 300.055322
CH$SMILES: CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C17H13ClO3/c1-2-20-12-8-7-11-9-14(17(19)21-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,2H2,1H3
CH$LINK: CHEMSPIDER 600391
CH$LINK: PUBCHEM CID:689007
CH$LINK: INCHIKEY GIFPGRLKDGPYAR-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 9.534
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 273
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0g4i-0192000000-c4a320b1feecc7ac656b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  153.0682 25 36
  166.075 46 67
  181.0623 84 122
  182.0715 107 156
  194.0701 35 51
  210.0673 247 360
  217.0402 433 631
  237.0603 41 60
  238.0635 49 71
  238.0939 20 29
  245.0349 21 31
  245.0669 45 66
  266.0826 28 41
  266.098 24 35
  273.0303 686 999
  273.0677 60 87
  301.0619 550 801
//

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