MassBank Record: FIO00279



 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: FIO00279
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (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] CB109_Quercetin_neg_30eV_000027.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 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 151.003500 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0911000000-26d2681925e713dea7c4 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 107.014400 508.000000 88 121.029300 1343.000000 232 139.040300 126.000000 22 149.024000 456.000000 79 151.003500 5786.000000 999 152.007200 599.000000 103 163.039800 187.000000 32 164.011300 218.000000 38 169.014300 710.000000 123 178.998600 1950.000000 337 180.001400 193.000000 33 187.039500 126.000000 22 193.013300 160.000000 28 201.055100 123.000000 21 205.050200 152.000000 26 229.050900 318.000000 55 245.045800 434.000000 75 257.044900 142.000000 25 273.040700 746.000000 129 274.044000 102.000000 18 299.020500 144.000000 25 301.035500 1378.000000 238 302.039000 220.000000 38 //