MassBank Record: BS003854



 3,7,3',4'-Tetrahydroxyflavanone (Fustin); 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: BS003854
RECORD_TITLE: 3,7,3',4'-Tetrahydroxyflavanone (Fustin); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.01.09)
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$NAME: Fustin CH$NAME: 2,3-Dihydrofisetin CH$NAME: (2R,3R)-Rel-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one CH$NAME: 3,7,3',4'-Tetrahydroxyflavanone CH$NAME: Dihydrofisetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O6 CH$EXACT_MASS: 288.06339 CH$SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O CH$IUPAC: InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1 CH$LINK: CAS 20725-03-5 CH$LINK: INCHIKEY FNUPUYFWZXZMIE-LSDHHAIUSA-N CH$LINK: PUBCHEM CID:5317435
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8788-1505.19 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 228 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 287.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0abi-0910000000-faeedcab9c6fde6871a7 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 108.0229 63 63 109.0297 999 999 110.0332 74 74 121.0295 313 313 122.0348 76 76 123.0450 350 350 135.0094 451 451 136.0148 94 94 137.0260 142 142 139.0414 73 73 149.0245 195 195 150.0306 65 65 151.0416 131 131 153.0219 53 53 160.0167 62 62 163.0070 102 102 211.0433 126 126 224.0496 103 103 225.0552 173 173 239.0354 74 74 241.0522 60 60 //

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