MassBank Record: CB000128



 Kopsinine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000128
RECORD_TITLE: Kopsinine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 338.45357 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: PUBCHEM CID: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 //