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MassBank Record: BML01645

3,7-Dihydroxy-3',4'-dimethoxyflavone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01645
RECORD_TITLE: 3,7-Dihydroxy-3',4'-dimethoxyflavone; LC-ESI-QTOF; MS2; CE 10 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 1.126

CH$NAME: 3,7-Dihydroxy-3',4'-dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O6
CH$EXACT_MASS: 314.079038
CH$SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC
CH$IUPAC: InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3
CH$LINK: CHEMSPIDER 4527569
CH$LINK: PUBCHEM CID:5378832
CH$LINK: INCHIKEY LTSJJOKAWSCMBC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.305
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 315
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-7d87098541a75b6ab1fe
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.0435 22 29
  299.0463 25 33
  315.086 765 999
//

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