MassBank Record: FIO00276



 Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00276
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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-0930000000-fc811aa14c3f21dd2d87 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 95.049100 349.000000 17 105.033900 631.000000 31 107.049700 283.000000 14 109.028600 833.000000 40 111.008000 678.000000 33 115.054600 873.000000 42 117.069900 796.000000 39 121.028700 1852.000000 90 123.044300 938.000000 45 127.054400 790.000000 38 128.061500 393.000000 19 131.049300 983.000000 48 133.028700 483.000000 23 135.044200 577.000000 28 136.015500 342.000000 17 137.023600 7422.000000 360 138.027100 530.000000 26 139.054100 231.000000 11 143.049300 328.000000 16 145.064900 1906.000000 92 149.023500 607.000000 29 151.038900 252.000000 12 153.018400 20606.000000 999 154.021700 1285.000000 62 155.049500 5652.000000 274 156.053100 576.000000 28 157.064800 262.000000 13 159.043900 620.000000 30 160.051200 274.000000 13 161.059700 806.000000 39 163.038900 1156.000000 56 165.018200 1520.000000 74 166.024900 421.000000 20 173.059700 3272.000000 159 174.063200 388.000000 19 177.054500 385.000000 19 179.033800 1200.000000 58 183.044000 2586.000000 125 184.050300 748.000000 36 187.039000 1561.000000 76 191.033800 299.000000 14 200.046500 664.000000 32 201.054500 4695.000000 228 202.058300 537.000000 26 203.034000 664.000000 32 205.049200 316.000000 15 211.039000 1202.000000 58 212.043900 230.000000 11 215.033600 227.000000 11 217.049700 378.000000 18 219.028700 252.000000 12 228.041500 1059.000000 51 229.049500 6718.000000 326 230.052700 859.000000 42 232.036700 361.000000 18 239.033800 627.000000 30 245.044300 474.000000 23 256.036400 284.000000 14 257.044500 1546.000000 75 258.049700 320.000000 16 274.047100 370.000000 18 285.039700 715.000000 35 303.049900 684.000000 33 //