MassBank Record: FIO00280



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

ACCESSION: FIO00280
RECORD_TITLE: Quercetin; 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] CB109_Quercetin_neg_40eV_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
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 151.003400 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0uk9-0900000000-5be8620fbd47ec2d1052 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 93.034600 236.000000 78 107.014000 684.000000 226 109.029400 125.000000 41 121.029100 1731.000000 572 122.032300 187.000000 62 124.016300 185.000000 61 139.039800 595.000000 197 148.015900 105.000000 35 149.024000 568.000000 188 151.003400 3021.000000 999 152.008500 266.000000 88 159.044500 157.000000 52 161.024300 179.000000 59 163.038900 138.000000 46 164.010900 362.000000 120 169.014000 490.000000 162 178.997900 368.000000 122 187.040100 146.000000 48 193.013800 108.000000 36 201.056000 124.000000 41 211.039800 131.000000 43 227.035100 153.000000 51 243.029300 106.000000 35 245.045000 238.000000 79 256.038000 108.000000 36 301.034600 143.000000 47 //