MassBank Record: FIO00091



 Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00091
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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 20 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 285.040700 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0590000000-d5ae2c650c208f2280a1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 121.029700 646.000000 116 135.008700 744.000000 134 149.024500 458.000000 82 153.019500 1348.000000 242 154.022600 141.000000 25 163.003800 1694.000000 304 164.007500 134.000000 24 213.056300 128.000000 23 229.051000 234.000000 42 241.051000 262.000000 47 257.045900 581.000000 104 258.049400 114.000000 20 285.040700 5565.000000 999 286.044600 977.000000 175 287.046300 144.000000 26 //