MassBank Record: PB000202



 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: PB000202
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ufr-0961000000-fb42c6414c6952f1e4b0 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 55.017 115.258 10 68.997 355.712 34 81.034 133.255 12 93.034 279.499 26 95.052 311.033 30 105.045 169.875 15 107.056 162.207 15 109.028 800.470 79 110.035 114.867 10 111.009 1353.678 134 115.054 163.302 15 117.066 288.498 27 121.028 1878.717 186 123.043 631.299 62 127.042 393.427 38 129.066 106.182 9 131.047 273.944 26 133.045 256.416 24 135.044 458.842 44 137.024 6027.387 601 138.029 155.712 14 139.048 119.405 10 143.050 106.495 9 145.061 672.692 66 149.026 708.059 69 151.042 101.565 9 153.018 9139.280 912 154.023 202.973 19 155.050 1052.426 104 157.066 168.153 15 159.045 242.332 23 161.060 649.139 63 163.043 1215.180 120 165.020 3715.962 370 166.028 555.790 54 173.058 1428.013 141 177.041 419.562 40 179.037 378.404 36 183.042 1637.715 162 184.052 130.829 12 185.062 95.383 8 187.042 833.333 82 191.051 445.462 43 195.033 362.363 35 200.048 117.762 10 201.056 3853.678 384 202.059 155.164 14 203.038 116.588 10 205.047 410.407 40 207.033 214.789 20 211.042 441.862 43 213.057 216.041 20 215.038 208.842 19 217.051 130.282 12 219.056 777.699 76 228.043 791.862 78 229.050 10000.000 999 230.054 419.092 40 232.038 238.889 22 233.046 154.695 14 239.035 645.618 63 245.046 270.579 26 246.055 200.861 19 247.063 1023.474 101 257.050 4154.147 414 258.055 263.302 25 274.049 1035.211 102 275.056 176.682 16 285.038 1323.161 131 286.043 124.804 11 303.050 6905.321 689 304.054 323.787 31 //