MassBank Record: BML80427

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4'-Methoxyflavonol; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80427
RECORD_TITLE: 4'-Methoxyflavonol; LC-APCI-QTOF; MS; POSITIVE
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 1.247

CH$NAME: 4'-Methoxyflavonol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.07355899999998882776708342134952545166015625
CH$SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3
CH$LINK: CAS 6889-78-7
CH$LINK: CHEMSPIDER 87688
CH$LINK: COMPTOX DTXSID60218967
CH$LINK: INCHIKEY IIBBFGMVMNZMGA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:97141

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 POSITIVE
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 9.217
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0090000000-dd4da81b33c7670004cb
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  269.0808765 6089556 999
//