MassBank Record: TY000090

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

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

ACCESSION: TY000090
RECORD_TITLE: Osthole; 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$NAME: Osthole
CH$NAME: 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-buten-1-yl)-
CH$NAME: 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-
CH$NAME: Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-
CH$NAME: 7-Methoxy-8-(3-methyl-2-butenyl)coumarin
CH$NAME: 7-Methoxy-8-isopentenylcoumarin
CH$NAME: 8-(3-Methyl-2-butenyl)herniarin
CH$NAME: Osthol
CH$NAME: Ostol
CH$NAME: Ostole
CH$COMPOUND_CLASS: Natural Product; Coumarin
CH$FORMULA: C15H16O3
CH$EXACT_MASS: 244.10993999999999459760147146880626678466796875
CH$SMILES: CC(C)=CCc(c(OC)1)c(O2)c(C=CC(=O)2)cc1
CH$IUPAC: InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
CH$LINK: CAS 484-12-8
CH$LINK: COMPTOX DTXSID20197507
CH$LINK: INCHIKEY MBRLOUHOWLUMFF-UHFFFAOYSA-N
CH$LINK: NIKKAJI J12.542C
CH$LINK: PUBCHEM CID:10228

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$CHROMATOGRAPHY: RETENTION_TIME 1493.000
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0002-0290000000-190c9b695e2c448050fb
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  189.0554 13551819 276
  245.1174 49098531 999
  246.1207 7091456 144
//