MassBank Record: PB004083



 Quercetin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004083
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0459000000-0d9988aa4ad6d4f3877f PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 69.000 34.957 2 81.000 12.262 0 93.000 58.637 4 95.000 19.505 0 99.000 17.092 0 101.000 22.250 1 107.000 20.448 1 109.000 93.856 8 111.000 248.246 23 117.000 23.572 1 121.000 217.983 20 123.000 36.919 2 127.000 43.215 3 131.000 41.694 3 133.000 15.235 0 135.000 39.770 2 137.000 778.675 76 145.000 57.962 4 149.000 170.769 16 151.000 11.158 0 153.000 981.828 97 155.000 63.085 5 157.000 25.790 1 159.000 26.069 1 161.000 113.662 10 163.000 195.063 18 165.000 1140.045 113 166.000 159.210 14 167.000 21.850 1 173.000 142.856 13 177.000 66.803 5 179.000 45.917 3 183.000 184.050 17 185.000 15.300 0 187.000 150.298 14 189.000 27.662 1 191.000 108.821 9 193.000 39.561 2 194.000 13.867 0 195.000 112.080 10 201.000 669.165 65 205.000 77.124 6 207.000 16.422 0 211.000 54.365 4 213.000 102.757 9 215.000 67.732 5 217.000 22.883 1 218.000 17.176 0 219.000 167.181 15 221.000 45.432 3 223.000 13.686 0 228.000 46.817 3 229.000 2143.804 213 231.000 17.844 0 232.000 14.272 0 233.000 17.201 0 235.000 18.599 0 239.000 51.120 4 241.000 14.594 0 243.000 15.988 0 245.000 16.189 0 247.000 307.287 29 257.000 1264.308 125 258.000 14.576 0 274.000 318.636 30 275.000 89.598 7 285.000 641.716 63 303.000 10000.000 999 //