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MassBank Record: TY000072

Gomisin N; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000072
RECORD_TITLE: Gomisin N; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.12, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Gomisin N
CH$NAME: Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13aS)-
CH$NAME: Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer
CH$NAME: (-)-Gomisin N
CH$COMPOUND_CLASS: Natural Product; Lignan
CH$FORMULA: C23H28O6
CH$EXACT_MASS: 400.18859
CH$SMILES: COc(c4)c(OC)c(OC)c(c34)c(c(CC(C)C(C)C3)1)c(OC)c(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
CH$LINK: CAS 69176-52-9
CH$LINK: NIKKAJI J475.145K
CH$LINK: PUBCHEM CID:108130
CH$LINK: INCHIKEY RTZKSTLPRTWFEV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60976772

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$CHROMATOGRAPHY: RETENTION_TIME 1811.800 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0uxr-0000900000-49dedf96c83f4f1a0bac
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  401.1971 110865228 999
  402.2002 28331029 255
  418.2218 88550641 798
  419.2241 26692553 241
//

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