ACCESSION: MSBNK-Univ_Toyama-TY000181
RECORD_TITLE: Fukugetin; LC-ESI-ITTOF; MS; [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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 15.593333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 557.107400

PK$SPLASH: splash10-0a4i-0000090000-29d51b52dd4d91368ae5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  211.098400 20806.000000 4
  403.079500 130530.000000 25
  405.088500 106757.000000 20
  431.081000 156313.000000 30
  432.079200 26238.000000 5
  457.244700 20806.000000 4
  557.107400 5259135.000000 999
  557.334300 73133.000000 14
  557.583800 109495.000000 21
  557.810800 62327.000000 12
  558.105900 1890555.000000 359
  558.582700 36181.000000 7
  559.105200 453584.000000 86
  560.105400 42180.000000 8
  587.100300 20806.000000 4
  1113.201100 68680.000000 13
  1114.195300 58737.000000 11
//