MassBank Record: BS003856



 3,7,3',4'-Tetrahydroxyflavanone (Fustin); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003856
RECORD_TITLE: 3,7,3',4'-Tetrahydroxyflavanone (Fustin); LC-ESI-QTOF; MS2; CE:20 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 20 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 94.8834-1505.26 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 226.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0385 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0960000000-19057cfec7c79b016a55 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 109.0287 999 999 121.0282 202 202 123.0309 303 303 135.0080 490 490 136.0156 89 89 137.0230 249 249 149.0244 613 613 150.0315 77 77 151.0392 213 213 153.0181 116 116 160.0153 78 78 163.0029 642 642 164.0082 73 73 165.0194 84 84 177.0193 65 65 224.0495 83 83 225.0550 707 707 227.0347 72 72 239.0335 140 140 241.0506 120 120 243.0597 62 62 257.0459 98 98 259.0616 697 697 260.0623 93 93 267.0317 81 81 269.0447 662 662 270.0445 79 79 285.0385 132 132 287.0540 202 202 //

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