MassBank Record: PB002412



 Quercetin; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002412
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]-
DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1761
COMMENT: CONFIDENCE: confident structure

CH$NAME: Quercetin CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CH$COMPOUND_CLASS: Natural Product; Flavonol CH$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$LINK: KEGG C00389 CH$LINK: PUBCHEM CID:5280343
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0829-8900000000-d5a528d6e21b618ea2b1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 63.024 7137.554 712 65.003 10000.000 999 67.019 174.250 16 83.012 3144.554 313 93.033 4522.219 451 95.014 359.847 34 96.021 423.905 41 107.016 5295.365 528 108.024 1454.025 144 109.031 1544.172 153 115.057 159.084 14 117.034 392.937 38 119.015 252.095 24 120.023 258.034 24 121.030 5329.303 531 124.016 247.958 23 130.042 166.720 15 131.050 225.899 21 132.022 252.413 24 133.029 1100.859 109 134.037 153.251 14 135.045 519.673 50 137.025 193.340 18 139.041 1316.152 130 143.052 196.203 18 145.032 364.089 35 146.038 150.811 14 147.044 264.609 25 148.019 325.909 31 149.026 545.127 53 151.005 2414.890 240 155.053 176.371 16 157.034 155.054 14 158.040 369.817 35 159.048 573.231 56 161.027 906.777 89 162.035 149.857 13 163.009 459.964 44 164.014 228.020 21 169.019 211.793 20 171.046 184.855 17 175.038 195.885 18 177.056 180.295 17 182.036 174.992 16 183.043 361.650 35 187.038 191.643 18 199.036 288.154 27 211.039 241.065 23 227.035 439.389 42 243.034 173.931 16 //