MassBank Record: TY000164



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

ACCESSION: TY000164
RECORD_TITLE: Quercetin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Quercetin CH$NAME: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one CH$NAME: 3,3',4',5,7-Pentahydroxy-flavone CH$NAME: 3,4',5,5',7-Pentahydroxy-flavone CH$NAME: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one CH$NAME: 3,3',4',5,7-Pentahydroxyflavone CH$NAME: 3,5,7,3',4'-Pentahydroxyflavone CH$NAME: 3'-Hydroxykaempferol CH$NAME: Corvitin CH$NAME: Cyanidelonon 1522 CH$NAME: Korvitin CH$NAME: Meletin CH$NAME: Quercetine CH$NAME: Quercetol CH$NAME: Quertin CH$NAME: Quertine CH$NAME: Sophoretin CH$NAME: Xanthaurine CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$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 117-39-5
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.618333 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 303.052300
PK$SPLASH: splash10-0udi-0009000000-4416f39adf6c9b919bfa PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 217.429200 3432.000000 3 242.604900 3432.000000 3 244.074000 6574.000000 6 252.141800 8241.000000 7 257.048500 3432.000000 3 264.075400 3432.000000 3 272.575700 3432.000000 3 285.042900 8241.000000 7 287.042000 6574.000000 6 292.062200 21170.000000 19 293.064800 6574.000000 6 301.014700 6574.000000 6 303.052300 1134212.000000 999 303.202800 21026.000000 19 303.353500 23590.000000 21 303.571100 11383.000000 10 304.056800 174569.000000 154 305.063100 36164.000000 32 317.062500 8241.000000 7 323.010700 13023.000000 11 344.086800 3432.000000 3 359.114300 8241.000000 7 444.178700 9767.000000 9 468.357500 3432.000000 3 471.085900 6574.000000 6 487.071200 6574.000000 6 577.378000 3432.000000 3 658.017400 37720.000000 33 659.003800 8241.000000 7 699.016300 3432.000000 3 703.903100 3432.000000 3 904.989500 3432.000000 3 982.017800 3432.000000 3 1287.640100 3432.000000 3 1305.078600 3432.000000 3 1470.841800 3432.000000 3 1477.040200 3432.000000 3 1503.752400 3432.000000 3 1576.041400 3432.000000 3 1700.176900 3432.000000 3 1757.718700 3432.000000 3 1801.626000 3432.000000 3 1933.045000 3432.000000 3 //