ACCESSION: MSBNK-RIKEN_NPDepo-CB000121
RECORD_TITLE: N-Methylisothebainium; 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: Isoquinoline alkaloids, Morphine alkaloids, Thebaine alkaloids

CH$NAME: N-Methylisothebainium
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₄NO₃⁺
CH$EXACT_MASS: 326.4192
CH$SMILES: COc1cc2c3c(c1O)-c1c(cccc1OC)CC3[N+](C)(C)CC2
CH$IUPAC: InChI=1S/C20H23NO3/c1-21(2)9-8-13-11-16(24-4)20(22)19-17(13)14(21)10-12-6-5-7-15(23-3)18(12)19/h5-7,11,14H,8-10H2,1-4H3/p+1
CH$LINK: INCHIKEY LIWPWIJZEAZVBL-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:3782610

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]+

PK$SPLASH: splash10-004i-0049000000-df87ab88de9e7ea67339
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
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//