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MassBank Record: BML01682

3',7-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01682
RECORD_TITLE: 3',7-Dimethoxy-3-hydroxyflavone; 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 1.301

CH$NAME: 3',7-Dimethoxy-3-hydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.084124
CH$SMILES: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=CC=C3)OC)O
CH$IUPAC: InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3
CH$LINK: CHEMSPIDER 600236
CH$LINK: PUBCHEM CID:688836
CH$LINK: INCHIKEY PFMGWOVPHHEHAL-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 NEGATIVE
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 9.510
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 297
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090000000-c651a83e9967a1359282
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  147.5736 25 22
  156.4859 21 19
  210.0327 21 19
  211.0411 23 21
  225.0574 31 28
  226.0684 56 50
  239.03 31 28
  253.0673 37 33
  254.0546 132 118
  276.4034 37 33
  282.0522 215 193
  297.0732 1115 999
//

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