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MassBank Record: BML01698

3,7-Dihydroxy-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: BML01698
RECORD_TITLE: 3,7-Dihydroxy-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 1.132

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.273
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0290000000-f41c628d10092a4396ea
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  100.029 52 15
  102.3237 73 21
  119.0174 62 18
  121.0272 25 7
  133.0305 62 18
  135.0092 359 102
  139.0587 35 10
  143.0537 40 11
  145.0287 44 12
  147.0066 75 21
  155.0481 135 38
  167.0479 60 17
  171.0438 113 32
  173.0274 28 8
  176.0075 136 39
  180.0444 67 19
  181.0185 21 6
  182.0339 31 9
  182.0598 36 10
  183.0438 197 56
  185.0272 62 18
  185.0588 22 6
  197.0674 40 11
  198.0289 69 20
  199.041 143 41
  199.6587 21 6
  211.038 320 91
  211.074 23 7
  211.4234 24 7
  213.0447 41 12
  213.0614 112 32
  214.0301 35 10
  215.0376 41 12
  216.0983 22 6
  223.0422 100 28
  224.0481 60 17
  224.1563 21 6
  226.0259 60 17
  227.0329 1292 366
  227.0785 69 20
  227.1179 20 6
  227.1751 22 6
  227.973 22 6
  233.6934 34 10
  237.0143 30 9
  237.0567 32 9
  238.0335 85 24
  239.0352 231 65
  241.0462 49 14
  241.0635 65 18
  255.0291 3524 999
  255.0764 188 53
  255.1011 32 9
  255.1353 38 11
  255.1679 42 12
  255.214 25 7
  255.5381 24 7
  266.0156 20 6
  267.037 28 8
  268.039 54 15
  268.063 49 14
  269.0466 497 141
  270.0518 30 9
  281.0349 23 7
  281.0515 21 6
  283.0215 589 167
  283.0655 88 25
  283.0828 38 11
  283.8419 21 6
  284.1886 23 7
  295.0125 41 12
  295.6072 26 7
  297.0401 689 195
  297.1099 21 6
//

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