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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00122

Isomajdine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00122
RECORD_TITLE: Isomajdine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C23H28N2O6
COMMENT: Bottle Name:Isomajdine
COMMENT: PRIME Parent Name:Isomajdine
COMMENT: PRIME in-house No.:V0302
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Secologanin typtamine alkaloids, Indole alkaloids

CH$NAME: methyl (10S,15S,16S,18S,22S)-6,7-dimethoxy-22-methyl-2-oxo-21-oxa-12-azaspiro(indoline-3,6'-tricyclo(7.4.0.0(3,7))tridecane)-19-ene-19-carboxylate
CH$NAME: Isomajdine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C23H28N2O6
CH$EXACT_MASS: 428.4894
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(O)=Nc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12
CH$IUPAC: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23-/m0/s1
CH$LINK: CAS 20497-41-0
CH$LINK: INCHIKEY TTZWEOINXHJHCY-AYEVVIACSA-N
CH$LINK: PUBCHEM CID:12309438

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$SPLASH: splash10-004i-0000900000-a8d6b70b42f3050a7fa2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  428.3 1.34 1
  428.4 3.47 3
  428.5 6.42 6
  428.6 10.27 10
  428.7 16.95 16
  428.8 29.8 29
  428.9 49.83 49
  429.0 72.75 72
  429.1 91.25 91
  429.2 100.0 99
  429.3 97.11 97
  429.4 82.13 82
  429.5 56.93 56
  429.6 28.6 28
  429.7 7.09 7
  429.8 0.0 0
//

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