MassBank Record: PR040050



 Quercetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [2M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040050
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [2M-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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 603.1 MS$FOCUSED_ION: ION_TYPE [2M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0udi-0309000000-976a99c106ceca16d73b PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.0124 391 31 121.0281 469 37 151.0024 2548 205 178.9971 1214 98 273.0380 222 17 301.0325 12370 999 302.0365 554 44 603.0775 206 16 //