MassBank Record: BS003453



 3,6,2',3'-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: BS003453
RECORD_TITLE: 3,6,2',3'-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$NAME: 3,6,2',3'-Tetrahydroxyflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O6 CH$EXACT_MASS: 286.0477 CH$SMILES: C1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC(=C3O)O)O CH$IUPAC: InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H CH$LINK: INCHIKEY KQRPHHDERPYSPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90350980
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 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.19 AC$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$CHROMATOGRAPHY: RETENTION_TIME 475.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285.04 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0910000000-188e0e31124ef10c9450 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 108.0218 48 48 109.0283 41 41 119.0146 34 34 121.0295 196 196 122.0313 17 17 131.0130 17 17 135.0090 82 82 143.0498 22 22 147.0079 28 28 148.0158 18 18 149.0242 999 999 150.0271 64 64 155.0504 23 23 163.0027 45 45 164.0116 19 19 175.0026 22 22 182.0373 18 18 183.0447 38 38 199.0399 30 30 210.0322 16 16 211.0390 49 49 227.0346 95 95 229.0514 34 34 239.0330 43 43 255.0300 17 17 257.0468 20 20 267.0285 19 19 //

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