ACCESSION: MSBNK-RIKEN_NPDepo-NGA00917
RECORD_TITLE: Pseudokopsinine; 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:Pseudocopsinine
COMMENT: PRIME Parent Name:Pseudocopsinine
COMMENT: PRIME in-house No.:V0356
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Aspidosperma alkaloids, Indole alkaloids

CH$NAME: methyl (4S,19S,1R,20R)-20-methyl-5,15-diazahexacyclo(10.6.1.1(1,4).0(4,12).0(6,11).0(5,19))icosa-6(11),7,9-triene-3-carboxylate
CH$NAME: Pseudokopsinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₂
CH$EXACT_MASS: 338.4536
CH$SMILES: COC(=O)C1C[C@]23CCCN4CCC5(c6ccccc6N[C@@]15C2C)[C@@H]43
CH$IUPAC: InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3/t13?,15?,18-,19+,20?,21-/m0/s1
CH$LINK: CAS 17172-16-6
CH$LINK: INCHIKEY CZLWGXKWXLVFJU-ZTNIHGJBSA-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$SPLASH: splash10-000i-2009000000-d03231fe397622c62656
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  95.5 2.56 2
  95.6 3.88 3
  95.7 6.48 6
  95.8 11.12 11
  95.9 17.0 16
  96.0 21.96 21
  96.1 24.21 24
  96.2 23.41 23
  96.3 20.04 20
  96.4 14.65 14
  96.5 8.28 8
  96.6 2.83 2
  338.4 1.44 1
  338.5 4.05 4
  338.6 7.76 7
  338.7 13.34 13
  338.8 23.67 23
  338.9 41.08 41
  339.0 63.27 63
  339.1 83.84 83
  339.2 97.1 97
  339.3 100.0 99
  339.4 89.94 89
  339.5 66.28 66
  339.6 35.51 35
  339.7 9.87 9
  339.8 0.0 0
//