ACCESSION: MSBNK-Washington_State_Univ-BML80293
RECORD_TITLE: 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin; LC-APCI-QTOF; MS; NEGATIVE
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 1.266

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-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 9.364
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0009000000-0c0d25fe7a1c06318dde
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
347.0480235 20453985 999
//