MassBank Record: BS003752



 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003752
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.04)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY MEDOAKSPIIOKFU-UHFFFAOYSA-N CH$LINK: CAS 33513-36-9 CH$LINK: COMPTOX DTXSID50187153
AC$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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)