MassBank Record: BS003751



 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003751
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8807-1505.26 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$FOCUSED_ION: PRECURSOR_M/Z 311.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-f7b5e6971d118fadf6bd PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 149.0257 13 13 225.0566 35 35 237.0561 11 11 253.0515 999 999 254.0546 109 109 255.0568 10 10 265.0509 16 16 266.0582 13 13 267.0667 171 171 268.0699 24 24 279.0670 18 18 281.0459 109 109 282.0490 13 13 293.0465 10 10 295.0621 233 233 296.0659 39 39 //

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