MassBank Record: PB004103



 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: PB004103
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: 3301
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 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0910000000-ddd05c50a7b3c03051a4 PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 63.000 194.424 18 65.000 654.870 64 83.000 623.223 61 93.000 303.361 29 95.000 21.198 1 96.000 19.623 0 107.000 2738.974 272 108.000 92.800 8 109.000 316.772 30 111.000 32.323 2 115.000 24.241 1 117.000 13.200 0 119.000 12.358 0 120.000 52.654 4 121.000 2973.354 296 123.000 85.096 7 124.000 115.642 10 125.000 172.081 16 129.000 23.045 1 130.000 29.560 1 131.000 37.240 2 132.000 19.976 0 133.000 54.852 4 134.000 15.959 0 135.000 91.858 8 136.000 51.289 4 137.000 26.447 1 139.000 12.033 0 142.000 22.920 1 143.000 54.241 4 144.000 25.118 1 145.000 84.017 7 146.000 30.334 2 147.000 122.055 11 148.000 61.661 5 149.000 508.463 49 151.000 10000.000 999 152.000 73.556 6 155.000 25.797 1 157.000 36.582 2 158.000 86.933 7 159.000 313.879 30 161.000 357.727 34 162.000 44.904 3 163.000 730.517 72 164.000 386.718 37 165.000 92.587 8 167.000 60.579 5 168.000 28.625 1 169.000 40.598 3 170.000 40.804 3 171.000 61.160 5 172.000 14.994 0 173.000 112.930 10 174.000 10.565 0 175.000 238.522 22 177.000 119.115 10 179.000 1417.761 140 182.000 26.927 1 183.000 130.907 12 184.000 30.119 2 185.000 106.042 9 186.000 28.429 1 187.000 356.066 34 189.000 149.542 13 190.000 32.884 2 191.000 24.076 1 192.000 52.957 4 193.000 249.459 23 195.000 17.902 0 196.000 10.974 0 197.000 24.050 1 198.000 10.015 0 199.000 90.206 8 200.000 28.193 1 201.000 309.578 29 203.000 139.847 12 204.000 10.203 0 205.000 124.661 11 209.000 12.199 0 210.000 18.561 0 211.000 305.246 29 212.000 44.715 3 213.000 107.248 9 214.000 68.295 5 215.000 56.744 4 216.000 44.010 3 217.000 108.387 9 224.000 10.523 0 225.000 121.608 11 227.000 204.447 19 228.000 58.437 4 229.000 287.418 27 230.000 89.193 7 231.000 34.813 2 232.000 18.144 0 233.000 47.251 3 239.000 39.731 2 240.000 69.481 5 241.000 23.953 1 243.000 476.041 46 244.000 59.377 4 245.000 652.749 64 254.000 33.014 2 255.000 97.046 8 256.000 59.549 4 257.000 44.041 3 271.000 47.438 3 272.000 55.540 4 273.000 237.905 22 283.000 19.324 0 284.000 104.718 9 299.000 84.985 7 300.000 36.795 2 301.000 176.475 16 //