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MassBank Record: TY000183

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

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

ACCESSION: TY000183
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 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 15.658533 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 403.079500
MS$FOCUSED_ION: PRECURSOR_M/Z 557.560900

PK$SPLASH: splash10-0ue9-0000900000-aac404b00412a7ca7cd9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  171.064200 265016.000000 4
  173.055800 256221.000000 4
  203.064500 242497.000000 4
  213.043600 275052.000000 4
  214.054600 260282.000000 4
  223.032300 1832596.000000 28
  229.042400 328406.000000 5
  231.068300 1098561.000000 17
  235.029100 488009.000000 8
  241.048400 3184719.000000 49
  245.048400 617378.000000 9
  269.045500 1902334.000000 29
  271.051000 616173.000000 9
  285.054800 410397.000000 6
  311.045300 577447.000000 9
  314.035300 486501.000000 7
  325.028500 674953.000000 10
  327.041300 582660.000000 9
  347.081000 459283.000000 7
  357.070000 890126.000000 14
  375.087200 2978341.000000 46
  381.047700 278066.000000 4
  392.100400 326350.000000 5
  403.079500 64940732.000000 999
  403.253200 908460.000000 14
  403.426900 1537418.000000 24
  403.677900 1096344.000000 17
  404.083400 17512634.000000 269
  404.431200 603317.000000 9
  405.088500 11498057.000000 177
  405.494800 315001.000000 5
  406.094900 4671461.000000 72
  431.081000 44529814.000000 685
  431.420300 854202.000000 13
  431.719700 540370.000000 8
  432.079200 17009038.000000 262
  432.718700 279130.000000 4
  433.058600 411213.000000 6
  450.060500 445364.000000 7
  451.060000 1614178.000000 25
//

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