MassBank Record: TY000182



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

ACCESSION: TY000182
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$LINK: CAS 16851-21-1
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.580783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 555.103000
PK$SPLASH: splash10-0a4i-0000191000-4d708fd4f27a9025774b PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 401.068800 235900.000000 12 403.072800 181365.000000 9 429.061300 3025503.000000 149 430.057200 631906.000000 31 431.074100 183698.000000 9 553.067200 156166.000000 8 555.103000 20217322.000000 999 555.306800 340348.000000 17 555.578500 570748.000000 28 555.805000 319574.000000 16 556.099600 6858758.000000 339 556.303600 179076.000000 9 556.507600 165741.000000 8 557.097100 1754099.000000 87 558.095500 338060.000000 17 591.077200 183698.000000 9 592.058800 104448.000000 5 618.082300 872427.000000 43 619.086100 260614.000000 13 669.096600 2668256.000000 132 670.091300 1232914.000000 61 671.086700 206079.000000 10 1111.192900 1596371.000000 79 1112.186200 971617.000000 48 1113.211900 365063.000000 18 1166.119400 104448.000000 5 //