ACCESSION: MSBNK-RIKEN_NPDepo-NGA00441
RECORD_TITLE: Kopsinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C21H26N2O2
COMMENT: Bottle Name:Kopsinine
COMMENT: PRIME Parent Name:Kopsinine
COMMENT: PRIME in-house No.:V0259
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Aspidosperma alkaloids, Indole alkaloids

CH$NAME: methyl(2|A,3|A,5|A)-aspidofractinine-3-carboxylate
CH$NAME: Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)-
CH$NAME: Kopsinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₂
CH$EXACT_MASS: 338.4536
CH$SMILES: COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15CC2)[C@@H]43
CH$IUPAC: InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15?,18-,19?,20?,21?/m0/s1
CH$LINK: CAS 559-51-3
CH$LINK: CHEMSPIDER 10254846
CH$LINK: INCHIKEY IYLRRIUNGGQRTN-GNONBNCHSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0009000000-710e81d97b27fd3a192d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  224.8 2.69 2
  224.9 4.35 4
  225.0 6.02 6
  225.1 7.1 7
  225.2 7.3 7
  225.3 6.63 6
  225.4 5.15 5
  225.5 3.14 3
  338.3 1.42 1
  338.4 3.59 3
  338.5 6.65 6
  338.6 9.97 9
  338.7 14.77 14
  338.8 24.77 24
  338.9 42.73 42
  339.0 65.98 65
  339.1 87.06 86
  339.2 99.31 99
  339.3 100.0 99
  339.4 88.37 88
  339.5 65.17 65
  339.6 36.07 36
  339.7 11.38 11
  339.8 0.0 0
//