MassBank Record: BS003524



 3',4'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003524
RECORD_TITLE: 3',4'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: 3',4'-Dihydroxyflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.0579 CH$SMILES: C1(=C(C(=C2C(=C1[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])[H])[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H CH$LINK: INCHIKEY SRNPMQHYWVKBAV-UHFFFAOYSA-N CH$LINK: CAS 4143-64-0 CH$LINK: COMPTOX DTXSID70194349
AC$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 50 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 94.8821-1505.23 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 553.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 253.05 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0900000000-a2f2f4e5e22ef049d83a PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 104.0259 41 41 115.0198 128 128 132.0217 450 450 133.0294 999 999 134.0326 86 86 //

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