MassBank Record: BS003449



 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003449
RECORD_TITLE: 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS2; CE:30 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$NAME: 3,6,3',4'-Tetrahydroxyflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O6 CH$EXACT_MASS: 286.0477 CH$SMILES: C1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C(=C3)O)O)O CH$IUPAC: InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H CH$LINK: INCHIKEY BXPBSBBFPNTFFT-UHFFFAOYSA-N
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8814-1505.25 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 406.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0394 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0950000000-e1fdc98d1f0a1d16dfff PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 107.0152 52 52 119.0143 75 75 121.0299 999 999 122.0350 107 107 135.0093 386 386 149.0253 170 170 163.0048 127 127 182.0348 56 56 183.0441 185 185 199.0397 58 58 210.0308 88 88 211.0401 101 101 213.0528 59 59 226.0287 84 84 227.0348 173 173 228.0405 68 68 229.0499 273 273 239.0337 138 138 240.0426 79 79 241.0513 61 61 255.0291 61 61 257.0464 66 66 285.0394 71 71 //

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