MassBank Record: TY000087



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

ACCESSION: TY000087
RECORD_TITLE: Dimethylesculetin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Dimethylesculetin CH$NAME: 2H-1-Benzopyran-2-one, 6,7-dimethoxy- CH$NAME: Coumarin, 6,7-dimethoxy- CH$NAME: 6,7-Dimethoxycoumarin CH$NAME: 6,7-Dimethylesculetin CH$NAME: Aesculetin dimethyl ether CH$NAME: Escoparone CH$NAME: Esculetin 6,7-dimethyl ether CH$NAME: Esculetin dimethyl ether CH$NAME: O,O-Dimethylesculetin CH$NAME: O-Methylisoscopoletin CH$NAME: O-Methylscopoletin CH$NAME: Scoparon CH$NAME: Scoparone CH$NAME: Scopoletin methyl ether CH$NAME: Scopoletin monomethyl ether CH$COMPOUND_CLASS: Natural Product; Coumarin CH$FORMULA: C11H10O4 CH$EXACT_MASS: 206.05791 CH$SMILES: COc(c1)c(OC)cc(O2)c(C=CC(=O)2)1 CH$IUPAC: InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 CH$LINK: CAS 120-08-1 CH$LINK: NIKKAJI J5.319H CH$LINK: PUBCHEM CID:8417
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500 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$CHROMATOGRAPHY: RETENTION_TIME 864.800 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0090000000-54f01c8ca8f8a9361a4c PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 207.0650 20310879 999 208.0678 2790681 137 229.0450 1257462 62 //