MassBank Record: TY000128



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

ACCESSION: TY000128
RECORD_TITLE: Cirsimarin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (2010.07.15, 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cirsimarin CH$NAME: 2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one CH$NAME: 5,4'-Dihydroxy-6,7-dimethoxyflavone 4'-O-beta-D-glucoside CH$NAME: Cirsimaretin CH$NAME: Cirsimarine CH$NAME: Cirsimaritin 4'-glucoside CH$NAME: Cirsimartin CH$NAME: Cirsitakaoside CH$NAME: Cismaritin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C23H24O11 CH$EXACT_MASS: 476.13186 CH$SMILES: OCC(O1)C(O)C(O)C(O)C(Oc(c4)ccc(c4)C(=C3)Oc(c2)c(C(=O)3)c(O)c(OC)c(OC)2)1 CH$IUPAC: InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 CH$LINK: CAS 13020-19-4 CH$LINK: INCHIKEY RETJLKUBHXTIGH-FZFRBNDOSA-N CH$LINK: COMPTOX DTXSID80926633
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.176667 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 477.143400
PK$SPLASH: splash10-004i-0001900000-903eb38a380c291fa56b PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 254.051200 81625.000000 6 271.084000 75305.000000 6 282.046400 81625.000000 6 299.063600 81625.000000 6 300.061500 177199.000000 13 315.076400 1664722.000000 123 316.083600 397622.000000 29 477.143400 13477909.000000 999 477.332300 192603.000000 14 477.521300 254848.000000 19 477.815300 176058.000000 13 478.130400 3898428.000000 289 478.529800 91278.000000 7 479.139600 702070.000000 52 480.149800 98454.000000 7 1925.848100 53055.000000 4 //

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