MassBank Record: PB006206



 Quercetin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006206
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1981
COMMENT: CONFIDENCE: confident structure

CH$NAME: Quercetin CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CH$COMPOUND_CLASS: Natural Product; Flavonoids CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.04265 CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 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: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5280343
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0029000000-1e32d3a4d88d86d283a2 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 121.028 10.010 0 137.022 110.110 10 149.022 30.030 2 153.017 210.210 20 154.021 10.010 0 161.059 10.010 0 163.038 20.020 1 165.016 170.170 16 166.022 20.020 1 183.029 50.050 4 187.036 10.010 0 195.026 30.030 2 201.051 100.100 9 202.055 10.010 0 205.045 20.020 1 207.027 10.010 0 211.036 10.010 0 213.051 20.020 1 215.030 20.020 1 219.054 70.070 6 228.040 30.030 2 229.046 790.791 78 230.050 80.080 7 233.037 20.020 1 239.029 30.030 2 245.045 10.010 0 246.049 10.010 0 247.056 220.220 21 248.059 20.020 1 257.041 720.721 71 258.044 90.090 8 267.019 10.010 0 274.043 200.200 19 275.049 100.100 9 285.036 380.380 37 286.038 70.070 6 302.763 10.010 0 303.046 10000.000 999 303.423 10.010 0 303.633 10.010 0 304.049 1211.211 120 304.157 10.010 0 305.050 40.040 3 //