MassBank Record: FIO00274



 Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00274
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB109_Quercetin_pos_30eV_CB000041.txt

CH$NAME: Quercetin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.04265 CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: CHEBI 16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F CH$LINK: PUBCHEM 3679
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 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 303.050200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0119000000-240815bff9a5d73c6d37 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 137.023600 4488.000000 42 153.018400 7105.000000 67 163.039200 1155.000000 11 165.018400 4609.000000 43 183.028800 1362.000000 13 201.054600 2352.000000 22 229.049500 8141.000000 76 247.060100 2335.000000 22 257.044400 6395.000000 60 274.047200 1920.000000 18 285.039400 3904.000000 37 303.050200 106503.000000 999 304.053500 14743.000000 138 305.055400 2430.000000 23 //