MassBank Record: BML80398

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4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML80398
RECORD_TITLE: 4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin; 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 1.142

CH$NAME: 4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O3
CH$EXACT_MASS: 266.09429399999999077408574521541595458984375
CH$SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C17H14O3/c1-10-3-8-15-14(9-10)11(2)16(17(19)20-15)12-4-6-13(18)7-5-12/h3-9,18H,1-2H3
CH$LINK: CHEMSPIDER 600193
CH$LINK: INCHIKEY VHDNSQUTVWULEW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:688791

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 8.444
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0090000000-deab9e369081ba567fb8
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  265.0870235 25277 999
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