ACCESSION: MSBNK-Washington_State_Univ-BML01678
RECORD_TITLE: 3,7-Dihydroxy-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 1.132

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.273
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 313
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0029000000-cd752355300a6fb4364a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  117.018 20 3
  127.0567 43 6
  129.1838 68 10
  171.0393 41 6
  183.0378 28 4
  199.0418 45 6
  235.7827 32 5
  253.1109 49 7
  255.0292 156 22
  255.0479 35 5
  269.0474 54 8
  283.0206 308 43
  287.2351 22 3
  297.0417 189 27
  297.5851 25 4
  298.0476 1006 142
  298.1076 24 3
  298.1232 27 4
  298.1479 22 3
  298.6395 34 5
  313.0214 27 4
  313.0711 7076 999
//