ACCESSION: MSBNK-RIKEN_NPDepo-CB000128
RECORD_TITLE: Kopsinine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0009000000-67a89710f216fa765362
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  197.7000 210948.4063 21
  224.6000 289260.7188 29
  224.7000 306528.5313 31
  224.8000 363559.2813 37
  224.9000 434217.6875 44
  225.0000 424696.9688 43
  225.1000 393988.1875 40
  225.2000 396695.0000 40
  225.3000 294301.0625 29
  225.4000 329956.9063 33
  338.3000 657393.6250 67
  338.4000 4639091.5000 485
  338.5000 8060096.5000 844
  338.6000 8818950.0000 924
  338.7000 9452448.0000 990
  338.8000 9195109.0000 963
  338.9000 9190349.0000 963
  339.0000 9148253.0000 958
  339.1000 8929090.0000 935
  339.2000 9531042.0000 999
  339.3000 7511258.0000 787
  339.4000 7932687.5000 831
  339.5000 6359161.0000 666
  339.6000 4990703.0000 522
  339.7000 4700043.0000 492
  339.8000 4618462.5000 483
  339.9000 4529324.0000 474
  340.0000 4621357.0000 483
  340.1000 4747927.0000 497
  340.2000 4639745.0000 485
  340.3000 4323042.5000 452
  340.4000 3854382.2500 403
  340.5000 2829788.7500 295
  340.6000 1526202.2500 159
  340.7000 1210433.1250 125
  340.8000 1008445.3750 104
  340.9000 995471.1875 103
  341.0000 1975261.1250 206
  341.1000 1009378.8750 104
  341.2000 839873.3125 87
  341.3000 702756.8750 72
  341.4000 625564.7500 64
  341.5000 410136.0313 42
  352.5000 237456.9531 23
  352.6000 381480.6250 39
  352.7000 463433.0938 47
  352.8000 386240.9063 39
  352.9000 491901.8125 50
  353.0000 471553.6563 48
  353.1000 506276.1250 52
  353.2000 465673.2500 47
  353.3000 353291.9063 36
  353.4000 388201.0313 39
  713.0000 222895.9219 22
//