MassBank Record: PB002411



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

ACCESSION: PB002411
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zmi-1900000000-9b0554a80fe8e8b94408 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 63.024 1232.387 122 65.003 1638.063 162 83.012 1187.312 117 93.034 928.214 91 95.014 120.534 11 96.022 110.751 10 107.016 6547.579 653 108.024 375.292 36 109.031 818.364 80 120.022 108.781 9 121.029 5202.003 519 124.016 235.960 22 125.024 183.539 17 133.030 104.741 9 135.042 155.927 14 136.017 139.332 12 139.042 719.533 70 145.032 144.908 13 147.042 158.865 14 148.019 144.140 13 149.025 955.259 94 151.004 10000.000 999 152.012 175.292 16 159.047 332.554 32 161.027 461.436 45 163.023 825.710 81 164.014 641.068 63 169.013 443.072 43 173.058 120.768 11 175.038 213.122 20 177.055 131.987 12 178.997 1031.719 102 183.045 207.446 19 185.057 129.316 11 187.038 327.312 31 193.010 220.134 21 199.035 148.247 13 201.051 359.599 34 203.031 171.052 16 205.046 145.576 13 211.038 311.619 30 227.037 437.396 42 229.051 267.346 25 243.035 318.865 30 245.050 454.090 44 255.032 191.419 18 273.043 131.786 12 301.040 208.748 19 //