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MassBank Record: TY000087

Dimethylesculetin; LC-ESI-ITTOF; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
CH$LINK: INCHIKEY GUAFOGOEJLSQBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10152640

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$CHROMATOGRAPHY: RETENTION_TIME 864.800 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//

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