ACCESSION: MSBNK-Univ_Toyama-TY000167
RECORD_TITLE: Quercetin acetate; 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$NAME: Quercetin acetate
CH$NAME: 3,5,7-Tris(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,7-Pentahydroxy-flavone pentaacetate
CH$NAME: Quercetin pentaacetate
CH$NAME: 3,3',4',5,7-Pentaacetoxyflavone
CH$NAME: Pentaacetylquercetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₅H₂₀O₁₂
CH$EXACT_MASS: 512.09548
CH$SMILES: CC(=O)Oc(c3)cc(O1)c(c(OC(C)=O)3)C(=O)C(OC(C)=O)=C1c(c2)cc(OC(C)=O)c(OC(C)=O)c2
CH$IUPAC: InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
CH$LINK: CAS 1064-06-8
CH$LINK: INCHIKEY JQUHMSXLZZWRHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30147593

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 21.893333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 513.093700

PK$SPLASH: splash10-03di-1003590000-c0a86e0f4bfdc2ac3ab4
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
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//