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MassBank Record: TY000184

Fukugetin; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000184
RECORD_TITLE: Fukugetin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Fukugetin
CH$NAME: (2R,3S)-2'-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)- [3,8'-bi-4H-1-benzopyran]-4,4'-dione
CH$NAME: 3-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-4',5,7-trihydroxy-flavanone
CH$NAME: (+)-Morelloflavone
CH$NAME: Morelloflavone
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C30H20O11
CH$EXACT_MASS: 556.10056
CH$SMILES: c(O)(c1)cc(O)c(C3=O)c1OC(C3c(c54)c(O)cc(O)c4C(C=C(c(c6)ccc(O)c6O)O5)=O)c(c2)ccc(c2)O
CH$IUPAC: InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1
CH$LINK: CAS 16851-21-1
CH$LINK: INCHIKEY GFWPWSNIXRDQJC-PXJZQJOASA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 15.637033 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 429.061300
MS$FOCUSED_ION: PRECURSOR_M/Z 555.092700

PK$SPLASH: splash10-004i-0000900000-c42edebf81b12db5c2d9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  295.015300 251733.000000 15
  357.081700 105753.000000 6
  383.069500 69661.000000 4
  401.068800 529476.000000 31
  402.070100 137045.000000 8
  403.072800 672082.000000 39
  404.076600 152580.000000 9
  429.061300 17234372.000000 999
  429.260400 266556.000000 15
  429.479500 387126.000000 22
  429.698600 234923.000000 14
  430.057200 5256580.000000 305
  430.475800 121719.000000 7
  431.054200 423906.000000 25
  449.054900 61366.000000 4
//

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