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MassBank Record: TY000232

Fustin; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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: 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; Flavonoid
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$INSTRUMENT: LCMS-IT-TOF
AC$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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//

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