MassBank Record: PB004084



 Quercetin; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004084
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3283
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: TSQ QUANTUM AM AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0972000000-03a26fc17df5ae92e2bc PK$NUM_PEAK: 128 PK$PEAK: m/z int. rel.int. 53.000 23.924 1 55.000 36.962 2 65.000 74.000 6 67.000 132.073 12 69.000 438.064 42 71.000 36.632 2 77.000 80.986 7 79.000 10.089 0 81.000 190.454 18 91.000 24.072 1 93.000 253.574 24 95.000 256.217 24 97.000 18.310 0 99.000 89.066 7 101.000 63.731 5 103.000 71.467 6 105.000 144.424 13 107.000 105.889 9 109.000 1046.814 103 110.000 84.832 7 111.000 936.263 92 115.000 158.013 14 117.000 260.279 25 118.000 19.699 0 119.000 56.534 4 120.000 16.815 0 121.000 1228.594 121 122.000 50.056 4 123.000 467.139 45 125.000 32.648 2 126.000 21.337 1 127.000 481.313 47 128.000 48.186 3 129.000 69.752 5 130.000 20.173 1 131.000 309.388 29 133.000 158.967 14 135.000 306.085 29 136.000 45.368 3 137.000 4203.310 419 138.000 24.823 1 139.000 110.580 10 140.000 15.355 0 143.000 36.021 2 144.000 57.617 4 145.000 664.815 65 147.000 86.509 7 149.000 780.901 77 151.000 95.273 8 152.000 20.824 1 153.000 6776.363 676 155.000 674.297 66 156.000 16.080 0 157.000 115.764 10 159.000 291.853 28 160.000 18.107 0 161.000 919.956 90 162.000 15.892 0 163.000 1315.859 130 165.000 4555.821 454 166.000 416.361 40 167.000 54.777 4 168.000 33.198 2 171.000 19.582 0 173.000 1457.940 144 174.000 99.537 8 175.000 57.488 4 176.000 19.665 0 177.000 393.774 38 178.000 23.702 1 179.000 379.881 36 181.000 17.160 0 183.000 1286.080 127 184.000 64.911 5 185.000 33.450 2 186.000 17.653 0 187.000 898.606 88 188.000 21.833 1 189.000 47.094 3 190.000 21.212 1 191.000 370.802 36 193.000 82.259 7 194.000 100.511 9 195.000 421.208 41 199.000 60.259 5 200.000 55.337 4 201.000 4263.311 425 202.000 44.112 3 203.000 68.799 5 205.000 329.635 31 207.000 161.873 15 211.000 387.720 37 213.000 365.792 35 215.000 290.138 28 216.000 26.520 1 217.000 74.536 6 219.000 686.482 67 221.000 191.014 18 225.000 11.608 0 228.000 573.228 56 229.000 10000.000 999 230.000 14.881 0 231.000 75.383 6 232.000 119.601 10 233.000 25.336 1 236.000 13.037 0 239.000 496.547 48 240.000 22.064 1 241.000 37.862 2 243.000 121.916 11 245.000 229.793 21 246.000 177.509 16 247.000 805.920 79 256.000 21.269 1 257.000 4583.329 457 258.000 110.964 10 259.000 14.731 0 261.000 23.861 1 267.000 84.902 7 269.000 49.769 3 273.000 39.034 2 274.000 1325.076 131 275.000 112.383 10 285.000 1608.889 159 286.000 81.659 7 301.000 18.499 0 302.000 17.201 0 303.000 9961.878 995 //