MassBank Record: TY000167



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

ACCESSION: TY000167
RECORD_TITLE: Quercetin acetate; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (2010.10.14, 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$LINK: INCHIKEY JQUHMSXLZZWRHU-UHFFFAOYSA-N
AC$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, (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. 200.757300 24781.000000 4 217.046800 24781.000000 4 291.028400 24781.000000 4 291.553300 24781.000000 4 303.052300 1268825.000000 200 303.386900 24781.000000 4 304.056800 154659.000000 24 304.559800 24781.000000 4 327.047500 24781.000000 4 345.050100 989568.000000 156 345.425000 24781.000000 4 346.068300 82655.000000 13 346.336500 24781.000000 4 370.975000 24781.000000 4 387.063900 862941.000000 136 388.066600 133988.000000 21 389.051700 47462.000000 7 423.819800 24781.000000 4 429.078800 1464867.000000 231 430.074700 296097.000000 47 431.071700 47462.000000 7 471.085900 2903664.000000 458 471.273700 47462.000000 7 471.524000 47462.000000 7 471.732700 57543.000000 9 472.087600 678700.000000 107 473.090400 170220.000000 27 488.535700 24781.000000 4 495.014200 24781.000000 4 502.224400 24781.000000 4 513.093700 6328731.000000 999 513.485600 97735.000000 15 513.790600 75294.000000 12 514.095600 1799958.000000 284 514.880300 24781.000000 4 515.098400 448966.000000 71 516.102100 99036.000000 16 535.070500 130118.000000 21 536.093600 24781.000000 4 551.060100 82655.000000 13 563.127000 24781.000000 4 573.505100 24781.000000 4 581.055500 24781.000000 4 616.752700 24781.000000 4 666.921900 24781.000000 4 714.267000 24781.000000 4 723.620500 24781.000000 4 763.872500 24781.000000 4 822.761200 24781.000000 4 876.680200 24781.000000 4 906.377700 24781.000000 4 929.026800 24781.000000 4 1008.057500 24781.000000 4 1025.216800 59974.000000 9 1042.210600 641098.000000 101 1043.203600 342520.000000 54 1044.197100 155430.000000 25 1045.253200 24781.000000 4 1047.180400 106376.000000 17 1048.175800 86525.000000 14 1049.171700 24781.000000 4 1063.163500 47462.000000 7 1329.353300 24781.000000 4 1346.119100 24781.000000 4 1385.147100 24781.000000 4 1490.960000 24781.000000 4 1519.707400 24781.000000 4 1689.850000 24781.000000 4 1745.932900 24781.000000 4 1929.792900 24781.000000 4 1957.587100 24781.000000 4 1968.828700 24781.000000 4 1972.796500 24781.000000 4 //