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MassBank Record: BML01688

3,7-Dihydroxy-3',4'-dimethoxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01688
RECORD_TITLE: 3,7-Dihydroxy-3',4'-dimethoxyflavone; 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 1.132

CH$NAME: 3,7-Dihydroxy-3',4'-dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O6
CH$EXACT_MASS: 314.079038
CH$SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC
CH$IUPAC: InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3
CH$LINK: CHEMSPIDER 4527569
CH$LINK: PUBCHEM CID:5378832
CH$LINK: INCHIKEY LTSJJOKAWSCMBC-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 8.273
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 298
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000t-0091000000-4415e3283cfd1e942bbb
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  103.0182 23 4
  109.0274 42 8
  128.2086 21 4
  149.2699 20 4
  155.0514 27 5
  183.0348 32 6
  190.6923 25 5
  207.7632 55 11
  211.0388 46 9
  227.0324 56 11
  230.1451 21 4
  238.9606 39 7
  252.0505 24 5
  255.0303 554 106
  255.0608 34 7
  255.0909 30 6
  255.8246 25 5
  268.0371 54 10
  269.0441 635 122
  269.0796 33 6
  283.0251 3148 604
  283.0734 136 26
  283.1014 29 6
  283.1617 44 8
  283.342 36 7
  283.4841 20 4
  283.5515 29 6
  283.5732 28 5
  283.5968 22 4
  283.6517 20 4
  283.733 22 4
  283.8416 25 5
  284.0156 35 7
  284.2603 36 7
  297.0383 852 163
  297.078 22 4
  297.1077 56 11
  297.9916 37 7
  298.0472 5209 999
  298.1065 215 41
  298.1581 63 12
  298.212 64 12
  298.242 32 6
  298.2911 21 4
  298.4046 35 7
  298.4857 25 5
  298.5761 21 4
  298.6402 27 5
  298.669 26 5
  299.1875 22 4
  299.3783 21 4
  313.0695 2114 405
//

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