MassBank Record: MSBNK-Washington_State_Univ-BML01717
ACCESSION: MSBNK-Washington_State_Univ-BML01717
RECORD_TITLE: 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin; 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 1.265
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 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$CHROMATOGRAPHY: RETENTION_TIME 9.324
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 349
MS$FOCUSED_ION: PRECURSOR_M/Z 349.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0049000000-b829f065cfdaf198c2bb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
181.0655 66 63
257.0979 40 38
258.0985 42 40
269.0938 46 44
270.1016 54 52
275.0594 21 20
286.0971 187 179
293.0731 176 168
313.0867 48 46
321.065 21 20
349.0614 1044 999
//