ACCESSION: MSBNK-RIKEN_NPDepo-CB000066
RECORD_TITLE: Komarovicine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Komarovicine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₁₇N₃
CH$EXACT_MASS: 299.3786
CH$SMILES: c1cnc2c(C3NCCc4c3[nH]c3ccccc43)cccc2c1
CH$IUPAC: InChI=1S/C20H17N3/c1-2-9-17-14(7-1)15-10-12-22-19(20(15)23-17)16-8-3-5-13-6-4-11-21-18(13)16/h1-9,11,19,22-23H,10,12H2
CH$LINK: CAS 85403-71-0
CH$LINK: INCHIKEY MFLKAHOBCOBBJX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3632369

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$SPLASH: splash10-0uka-0194000000-2f6c95745717c2bf5559
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  101.3000 440243.8125 185
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//