ACCESSION: MSBNK-Univ_Toyama-TY000044
RECORD_TITLE: Coptisine; LC-ESI-ITTOF; MS; [M]+
DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
AUTHORS: Ken Tanaka
LICENSE: CC BY-SA

CH$NAME: Coptisine
CH$NAME: 6,7-Dihydrobis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium
CH$NAME: 2,3:9,10-Bismethylenedioxyprotoberberine
CH$NAME: Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-
CH$NAME: Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-
CH$NAME: Alkaloid A, from Coptis groenlandica
CH$NAME: Coptisin
CH$NAME: YHL II
CH$NAME: 7,8,13,13a-Tetradehydro-2,3-9,10-bis(methylenedioxy)berbinium
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₁₉H₁₄NO₄⁺
CH$EXACT_MASS: 320.09228
CH$SMILES: C(O1)Oc(c2)c1cc(C6)c2c(c3)[n+1](C6)cc(c54)c(ccc(OCO5)4)3
CH$IUPAC: InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
CH$LINK: CAS 3486-66-6
CH$LINK: NIKKAJI J8.657F
CH$LINK: PUBCHEM CID:72322
CH$LINK: INCHIKEY XYHOBCMEDLZUMP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10188404

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$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
AC$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 883.301 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M]+

PK$SPLASH: splash10-00di-0009000000-ae03ebb7c17e8bf26fba
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
320.0917 129716918 999
321.0953 25366158 195
//