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MassBank Record: BML01402

3-Hydroxy-3',4'-Dimethoxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01402
RECORD_TITLE: 3-Hydroxy-3',4'-Dimethoxyflavone; 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 1.224

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 POSITIVE
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 8.955
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ac0-0690000000-21ac22e0449d40bba632
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  105.033 122 389
  107.0491 30 96
  121.0279 278 887
  133.0269 60 192
  152.0603 30 96
  153.0694 31 99
  162.0286 27 86
  163.038 45 144
  165.0646 58 185
  181.0633 120 383
  196.0509 34 109
  197.0594 70 223
  199.0776 32 102
  209.0604 77 246
  210.0722 23 73
  211.0386 23 73
  213.0527 36 115
  225.0542 35 112
  226.0665 47 150
  227.0715 37 118
  237.0529 208 664
  238.0682 30 96
  239.07 28 89
  254.066 24 77
  255.0661 313 999
  255.1102 26 83
  265.0485 69 220
  267.0684 74 236
  283.0591 273 871
  283.084 42 134
//

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