MassBank Record: BS003450



 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003450
RECORD_TITLE: 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0f80-0094010000-eb03d3d214f0edb26d73 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 239.0358 13 13 283.0253 610 610 284.0284 68 68 285.0408 999 999 286.0440 125 125 287.0453 15 15 299.0191 16 16 301.0358 739 739 302.0388 90 90 303.0408 12 12 315.0133 12 12 317.0307 23 23 319.0462 25 25 569.0756 39 39 570.0795 12 12 571.0922 139 139 572.0949 34 34 585.0712 15 15 587.0887 38 38 603.0835 64 64 604.0850 19 19 621.0910 11 11 857.1465 20 20 //

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