MassBank Record: FIO00275



 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: FIO00275
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 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 153.018400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0972000000-4c22f12734e1fc833e7a PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 95.049300 309.000000 15 109.028500 777.000000 38 111.007800 971.000000 47 117.069800 228.000000 11 121.028500 1486.000000 72 123.044200 870.000000 42 127.039400 252.000000 12 131.049300 377.000000 18 133.028100 279.000000 14 135.044400 613.000000 30 137.023500 9456.000000 461 138.026900 715.000000 35 145.064900 955.000000 47 149.023600 879.000000 43 151.038900 224.000000 11 153.018400 20493.000000 999 154.021600 1331.000000 65 155.049300 1745.000000 85 157.064700 273.000000 13 159.044000 391.000000 19 161.059700 811.000000 40 163.038900 1714.000000 84 165.018100 4706.000000 229 166.024600 766.000000 37 173.059700 2418.000000 118 174.062600 256.000000 12 177.054400 496.000000 24 179.033800 926.000000 45 183.043700 2009.000000 98 184.049100 302.000000 15 187.038800 1426.000000 70 191.033600 549.000000 27 195.028600 542.000000 26 200.046300 229.000000 11 201.054300 7374.000000 359 202.057800 810.000000 39 205.048800 689.000000 34 207.028900 462.000000 23 211.038500 863.000000 42 213.053900 251.000000 12 215.033500 294.000000 14 217.048800 249.000000 12 219.064500 863.000000 42 228.041400 1098.000000 54 229.049100 14462.000000 705 230.052600 1664.000000 81 232.036200 431.000000 21 233.043200 239.000000 12 239.033400 900.000000 44 245.044000 428.000000 21 246.051200 298.000000 15 247.059600 1437.000000 70 248.063300 241.000000 12 257.044000 6339.000000 309 258.048300 979.000000 48 274.046900 1998.000000 97 275.052600 500.000000 24 285.039000 2747.000000 134 286.044200 509.000000 25 303.049700 13813.000000 673 304.052800 2257.000000 110 305.054800 365.000000 18 //