MassBank Record: TY000232



 Fustin; LC-ESI-ITTOF; MS; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000232
RECORD_TITLE: Fustin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Fustin CH$NAME: (2R,3R)-Rel-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one CH$NAME: trans-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one CH$NAME: 3,3',4',7-Tetrahydroxy-flavanone CH$NAME: (+-)-Fustin CH$NAME: 2,3-Dihydrofisetin CH$NAME: Dihydrofisetin CH$NAME: trans-(+-)-3,3',4',7-Tetrahydroxyflavanone CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H12O6 CH$EXACT_MASS: 288.06339 CH$SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)C1c(c2)cc(O)c(O)c2 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
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.580783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 575.113100
PK$SPLASH: splash10-004i-0040190000-60a131b2c456302deb61 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 225.055400 210182.000000 20 259.062400 191907.000000 18 269.040000 1678380.000000 161 269.181900 70003.000000 7 270.049800 225038.000000 22 285.032900 175180.000000 17 287.048200 3816041.000000 365 287.357600 115524.000000 11 288.058500 610282.000000 58 288.548000 36550.000000 3 289.054300 104331.000000 10 333.777500 36550.000000 3 350.034800 70003.000000 7 363.428900 36550.000000 3 399.050600 36550.000000 3 401.049500 2729811.000000 261 401.222700 70003.000000 7 402.050900 574083.000000 55 403.053500 87926.000000 8 430.994300 36550.000000 3 496.962600 36550.000000 3 520.960000 36550.000000 3 555.737100 36550.000000 3 573.109900 300605.000000 29 574.122600 87926.000000 8 575.113100 10432415.000000 999 575.343500 139655.000000 13 575.551000 213375.000000 20 575.850700 106202.000000 10 576.127500 3628029.000000 347 576.542700 144420.000000 14 577.119700 811625.000000 78 578.135900 106202.000000 10 594.094800 87926.000000 8 776.069900 36550.000000 3 827.077100 36550.000000 3 850.034500 36550.000000 3 953.176600 36550.000000 3 961.025000 36550.000000 3 963.081600 36550.000000 3 1066.642200 36550.000000 3 1222.706900 36550.000000 3 1660.000200 36550.000000 3 1807.006800 36550.000000 3 1982.652900 36550.000000 3 //