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MassBank Record: BML01408

3-Hydroxy-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: BML01408
RECORD_TITLE: 3-Hydroxy-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 1.218

CH$NAME: 3-Hydroxy-3',4'-Dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.084124
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$LINK: PUBCHEM CID:97143
CH$LINK: INCHIKEY BXLAVJWSFYZDPF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20218968

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 8.963
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$SPLASH: splash10-000t-0090000000-db49a912e3dded4455dd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  101.7669 38 22
  132.0755 32 18
  195.0393 30 17
  211.0459 60 35
  214.8871 29 17
  216.3743 30 17
  254.0652 31 18
  267.0276 384 221
  280.6439 35 20
  282.0503 1469 847
  282.1087 89 51
  282.1767 26 15
  282.825 21 12
  297.0764 1733 999
//

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