MassBank Record: BML80383

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3-Hydroxy-3',4'-Dimethoxyflavone; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML80383
RECORD_TITLE: 3-Hydroxy-3',4'-Dimethoxyflavone; 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 1.219

CH$NAME: 3-Hydroxy-3',4'-Dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.0841239999999743304215371608734130859375
CH$SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O)OC
CH$IUPAC: InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3
CH$LINK: CAS 6889-80-1
CH$LINK: CHEMSPIDER 87690
CH$LINK: COMPTOX DTXSID20218968
CH$LINK: INCHIKEY BXLAVJWSFYZDPF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:97143

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 9.010
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0090000000-4a6232679e7c0eaa1c0a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  297.0768235 20405 999
//