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MassBank Record: BML01692

3',7-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01692
RECORD_TITLE: 3',7-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 225
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0w5a-0090000000-3022f8847b4a1daea52a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  147.7369 21 59
  159.492 22 62
  160.6903 21 59
  171.2531 34 95
  210.0264 58 163
  211.0395 231 648
  214.8866 21 59
  225.0531 356 999
  226.0584 71 199
  226.3735 30 84
  233.9458 44 123
  239.0314 68 191
  246.0449 42 118
  253.0522 156 438
  254.0575 317 890
  266.7441 25 70
  269.0773 22 62
  282.0508 325 912
  282.0981 33 93
  297.0706 245 688
//

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