MassBank Record: BS003819



 3',4',7,8-Tetrahydroxyflavanone; 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: BS003819
RECORD_TITLE: 3',4',7,8-Tetrahydroxyflavanone; LC-ESI-QTOF; MS2; CE:30 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$NAME: 3',4',7,8-Tetrahydroxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O6 CH$EXACT_MASS: 288.0634 CH$SMILES: C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O CH$IUPAC: InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1 CH$LINK: INCHIKEY ZPVNWCMRCGXRJD-ZDUSSCGKSA-N CH$LINK: PUBCHEM CID:91196552
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 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8823-1505.25 AC$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$CHROMATOGRAPHY: RETENTION_TIME 262.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0900000000-7b369de66246e89ea107 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 107.0130 12 12 123.0090 69 69 133.0303 28 28 134.0375 26 26 135.0453 999 999 136.0486 41 41 151.0037 82 82 //

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