ACCESSION: MSBNK-RIKEN_NPDepo-CB000087
RECORD_TITLE: O-Methylcassyfiline; 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, Aporphine alkaloids
CH$NAME: O-Methylcassyfiline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H21NO5
CH$EXACT_MASS: 355.3941
CH$SMILES: COc1cc2c(cc1OC)-c1c3c(c(OC)c4c1C(C2)NCC4)OCO3
CH$IUPAC: InChI=1S/C20H21NO5/c1-22-14-7-10-6-13-16-11(4-5-21-13)18(24-3)20-19(25-9-26-20)17(16)12(10)8-15(14)23-2/h7-8,13,21H,4-6,9H2,1-3H3
CH$LINK: INCHIKEY
YYPGFVKLIUMIEL-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3698033
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-cac5213be0eab9242319
PK$NUM_PEAK: 268
PK$PEAK: m/z int. rel.int.
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