ACCESSION: MSBNK-BS-BS003752
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3',4'-Dimethoxy-7-hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₄O₅
CH$EXACT_MASS: 298.0841
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])OC([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3
CH$LINK: CAS 33513-36-9
CH$LINK: COMPTOX DTXSID50187153
CH$LINK: INCHIKEY MEDOAKSPIIOKFU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5378518

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-1505.27
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 744 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0049000000-086b7c88177974446417
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  149.0254 9 9
  225.0559 19 19
  253.0512 198 198
  254.0546 26 26
  267.0666 43 43
  281.0460 51 51
  282.0493 8 8
  295.0616 63 63
  296.0695 206 206
  297.0729 31 31
  311.0934 999 999
  312.0968 173 173
  313.0988 20 20
  623.1940 70 70
  624.1981 23 23
  645.1752 26 26
  646.1769 9 9
  935.3007 8 8
//