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MassBank Record: BML01702

3',7-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01702
RECORD_TITLE: 3',7-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 211
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0390000000-729cdcf2fa16d312c6eb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  103.2939 53 94
  109.683 23 41
  117.6703 37 66
  121.0475 22 39
  150.7217 25 44
  155.8785 34 60
  167.0513 44 78
  168.0572 42 74
  182.0354 89 158
  183.0392 54 96
  195.0439 67 119
  197.0586 57 101
  199.796 36 64
  210.0327 492 871
  210.0569 24 43
  211.0404 564 999
  211.0882 31 55
  218.9278 31 55
  225.0517 197 349
  225.0625 44 78
  225.273 22 39
  238.0245 154 273
  239.0383 51 90
  253.051 54 96
  255.9614 21 37
//

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