MassBank Record: FIO00093



 Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00093
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 40 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 121.029200 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0079-0920000000-e90e3306aeee5a3a860c PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 91.019200 309.000000 147 93.034800 236.000000 113 109.030300 165.000000 79 121.029200 2095.000000 999 122.032100 169.000000 81 135.008800 1049.000000 500 139.039900 902.000000 430 140.043100 141.000000 67 148.016600 172.000000 82 149.024400 718.000000 342 153.019300 793.000000 378 163.003000 112.000000 53 183.045700 145.000000 69 184.052100 101.000000 48 185.061100 279.000000 133 195.045200 101.000000 48 201.055400 125.000000 60 211.040200 394.000000 188 227.034000 137.000000 65 229.050600 617.000000 294 230.053100 111.000000 53 239.035900 182.000000 87 240.042000 152.000000 72 285.040500 135.000000 64 //