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MassBank Record: BML01471

2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01471
RECORD_TITLE: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone; LC-ESI-QTOF; MS2; CE 10 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 1.080

CH$NAME: 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H11ClO4
CH$EXACT_MASS: 278.034587
CH$SMILES: C1=CC(=CC=C1CC(=O)C2=C(C=C(C=C2O)O)O)Cl
CH$IUPAC: InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2
CH$LINK: CHEMSPIDER 515267
CH$LINK: PUBCHEM CID:592738
CH$LINK: INCHIKEY POUZLUJYBWGJJO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90343857

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 7.978
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 279
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0419
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0690000000-436942fc735749a1dad9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  125.0141 44 225
  153.0074 21 108
  167.0293 33 169
  191.02 43 220
  195.0192 99 507
  233.0348 72 369
  237.0409 26 133
  261.0355 34 174
  279.04 195 999
//

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