MassBank Record: BS003807



 5,7-Dihydroxy-4'-methoxyflavone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003807
RECORD_TITLE: 5,7-Dihydroxy-4'-methoxyflavone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.01.07)
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$NAME: 5,7-Dihydroxy-4'-methoxyflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.0685 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 CH$LINK: INCHIKEY DANYIYRPLHHOCZ-UHFFFAOYSA-N CH$LINK: CAS 480-44-4 CH$LINK: COMPTOX DTXSID00197383
AC$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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.26 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 811.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0763 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0090000000-fbafd5ded7558cfda230 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 149.9977 2 2 151.0027 2 2 177.0190 3 3 226.0649 3 3 241.0867 13 13 242.0912 2 2 243.0660 28 28 244.0694 4 4 252.0450 2 2 255.0628 2 2 256.0729 2 2 257.0820 4 4 267.0659 21 21 268.0365 2 2 268.0699 3 3 269.0466 8 8 270.0517 5 5 283.0606 29 29 284.0662 25 25 285.0763 999 999 286.0796 120 120 287.0823 13 13 //

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