MassBank Record: PB000221



 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: PB000221
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: 161
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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zi0-1910000000-86be3c6959d182874340 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 53.036 221.580 21 55.016 618.382 60 65.037 538.565 52 67.017 691.078 68 67.055 394.518 38 68.996 3052.943 304 77.038 517.065 50 79.053 149.557 13 81.034 1064.096 105 83.014 122.319 11 89.037 117.764 10 91.051 368.852 35 93.032 358.103 34 95.049 612.470 60 97.028 305.294 29 103.053 415.614 40 105.042 957.807 94 107.048 480.382 47 108.021 260.414 25 109.028 1324.778 131 110.035 194.571 18 111.013 745.499 73 113.036 140.150 13 115.053 1736.092 172 116.060 182.881 17 117.067 1443.160 143 119.045 235.421 22 121.029 2567.858 255 122.034 155.603 14 123.043 949.610 93 124.020 127.627 11 125.023 150.766 14 126.040 269.686 25 127.049 2195.646 218 128.060 614.485 60 129.060 236.092 22 131.047 1252.083 124 133.025 234.883 22 135.042 553.615 54 136.017 255.845 24 137.025 5318.463 530 138.030 154.260 14 139.051 325.585 31 141.036 130.073 12 143.050 198.065 18 144.056 194.034 18 145.062 2058.586 204 147.042 233.271 22 149.029 413.061 40 150.031 116.111 10 151.039 109.567 9 153.018 10000.000 999 154.025 285.004 27 155.051 5959.419 594 156.055 260.414 25 157.063 170.250 16 159.044 500.806 49 160.054 207.471 19 161.053 739.586 72 163.043 694.975 68 165.021 674.953 66 166.028 151.572 14 171.046 200.484 19 172.053 110.750 10 173.061 1874.496 186 176.049 119.887 10 177.036 365.359 35 179.037 562.886 55 183.047 1699.812 168 184.055 474.335 46 187.044 1112.738 110 191.049 169.712 15 200.049 481.188 47 201.058 1811.341 180 203.037 511.825 50 211.043 714.055 70 217.053 247.648 23 219.044 179.656 16 227.036 143.375 13 228.045 735.152 72 229.053 3732.867 372 230.056 176.969 16 232.040 155.335 14 239.036 333.378 32 245.049 416.823 40 257.053 488.847 47 285.041 267.670 25 //