MassBank Record: PR040053



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

ACCESSION: PR040053
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (2007.12.14, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,7-pentahydroxyflavone CH$NAME: Quercetin CH$NAME: Quer CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.04265 CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1 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: CAS 6151-25-3 CH$LINK: KAPPAVIEW KPC00937 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: PUBCHEM CID:5280343 SID:3679 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 303.1 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0udi-0940000000-08108f5a3b41c8cbfaa4 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 68.9872 852 118 69.0282 237 33 81.0260 385 53 93.0280 323 44 95.0438 451 62 105.0294 241 33 109.0246 1306 181 111.0042 745 103 115.0511 261 36 117.0668 416 57 121.0261 1201 167 123.0413 419 58 127.0524 649 90 131.0479 431 60 135.0430 370 51 137.0221 4160 579 137.0833 564 78 145.0277 231 32 145.0642 738 102 149.0232 331 46 153.0177 7173 999 153.0819 806 112 155.0487 1524 212 159.0434 254 35 161.0596 531 73 163.0389 698 97 165.0184 1875 261 165.0844 231 32 166.0256 316 44 173.0598 1456 202 179.0338 407 56 183.0444 1484 206 187.0394 986 137 201.0551 3096 431 201.1284 315 43 211.0400 472 65 219.0666 245 34 228.0422 684 95 229.0500 5778 804 229.1272 496 69 239.0343 411 57 245.0452 282 39 247.0602 276 38 257.0448 1865 259 274.0472 573 79 285.0401 714 99 303.0505 1576 219 //