ACCESSION: MSBNK-Univ_Toyama-TY000106
RECORD_TITLE: Coptisine; LC-ESI-ITTOF; MS; [M]+
DATE: 2016.01.19 (Created 2010.06.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Coptisine
CH$NAME: 6,7-Dihydro-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium
CH$NAME: 7,8,13,13a-Tetradehydro-2,3:9,10-bis(methylenedioxy)-berbinium
CH$NAME: Alkaloid A from Coptis groenlandica
CH$NAME: Coptisin
CH$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: PUBCHEM CID:72322
CH$LINK: INCHIKEY XYHOBCMEDLZUMP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10188404

AC$INSTRUMENT: LCMS-IT-TOF
AC$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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$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 15.301667 min

MS$FOCUSED_ION: BASE_PEAK 320.094000

PK$SPLASH: splash10-00di-0009000000-a2935cf0eeab228992d9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  249.067300 118852.000000 3
  263.090400 118852.000000 3
  277.081600 207285.000000 5
  290.075200 238870.000000 6
  291.090800 210471.000000 5
  292.091800 578795.000000 14
  293.078000 118852.000000 3
  318.085700 150488.000000 4
  320.094000 40586134.000000 999
  320.248800 626156.000000 15
  320.403600 840433.000000 21
  320.644400 534970.000000 13
  320.868200 239313.000000 6
  321.092000 10113002.000000 249
  321.402000 210110.000000 5
  321.643300 159872.000000 4
  322.091500 844547.000000 21
  336.124400 207285.000000 5
//