ACCESSION: MSBNK-Univ_Toyama-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
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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.
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  244.074000 6574.000000 6
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  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
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  1933.045000 3432.000000 3
//