MassBank Record: PB004101



 Quercetin; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004101
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0915000000-7a3fb3aa5f4be69956d8 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 65.000 16.071 0 83.000 41.736 3 93.000 30.916 2 107.000 501.807 49 109.000 71.719 6 121.000 911.125 90 124.000 14.208 0 125.000 75.565 6 141.000 13.768 0 149.000 129.313 11 151.000 8360.817 835 152.000 15.381 0 159.000 32.867 2 161.000 21.355 1 162.000 14.697 0 163.000 145.831 13 164.000 87.745 7 171.000 20.880 1 173.000 15.169 0 175.000 55.376 4 177.000 14.821 0 179.000 6181.735 617 183.000 18.468 0 184.000 12.866 0 185.000 21.149 1 186.000 19.129 0 187.000 96.285 8 189.000 73.437 6 190.000 15.459 0 191.000 15.050 0 192.000 79.332 6 193.000 352.890 34 195.000 11.214 0 201.000 107.174 9 203.000 46.867 3 205.000 69.813 5 211.000 123.802 11 213.000 45.723 3 214.000 30.854 2 215.000 45.253 3 217.000 22.883 1 219.000 23.365 1 225.000 71.862 6 227.000 68.105 5 228.000 38.125 2 229.000 467.737 45 230.000 14.845 0 231.000 63.173 5 233.000 18.247 0 239.000 106.482 9 240.000 28.489 1 241.000 36.367 2 243.000 35.942 2 245.000 248.630 23 255.000 51.827 4 256.000 32.552 2 257.000 313.278 30 271.000 31.740 2 272.000 15.719 0 273.000 1161.434 115 283.000 14.696 0 284.000 42.843 3 299.000 151.125 14 300.000 23.392 1 301.000 10000.000 999 //