MassBank Record: FIO00094



 Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00094
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB035_Fisetin_neg_50eV_000011.txt

CH$NAME: Fisetin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H10O6 CH$EXACT_MASS: 286.04774 CH$SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2 CH$IUPAC: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H CH$LINK: CAS 528-48-3 CH$LINK: CHEBI 42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I CH$LINK: PUBCHEM 12227
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 121.029300 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00du-2910000000-290829e57b6f173be8a6 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 91.019500 334.000000 293 93.035000 376.000000 329 121.029300 1140.000000 999 122.032500 163.000000 143 135.008800 329.000000 288 139.039700 491.000000 430 149.023700 164.000000 144 153.019200 214.000000 188 167.051100 109.000000 96 182.037500 119.000000 104 183.045100 168.000000 147 185.061400 137.000000 120 211.039500 246.000000 216 239.034900 150.000000 131 //