MassBank Record: NGA01444



 O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01444
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids

CH$NAME: O-Methylcassyfiline CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H21NO5 CH$EXACT_MASS: 355.39407000000006 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$LINK: INCHIKEY YYPGFVKLIUMIEL-UHFFFAOYSA-N
AC$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$SPLASH: splash10-000i-0009000000-9d284934da314a8bede0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 308.8 2.02 2 308.9 3.29 3 309.0 4.8 4 309.1 6.02 6 309.2 6.39 6 309.3 5.67 5 309.4 4.04 4 309.5 2.09 2 338.3 0.71 0 338.4 2.91 2 338.5 6.83 6 338.6 12.59 12 338.7 21.83 21 338.8 36.98 36 338.9 57.73 57 339.0 79.1 79 339.1 94.56 94 339.2 99.99 99 339.3 93.35 93 339.4 73.71 73 339.5 44.72 44 339.6 16.67 16 339.7 0.92 0 355.6 2.23 2 355.7 3.57 3 355.8 5.91 5 355.9 9.56 9 356.0 13.94 13 356.1 17.74 17 356.2 19.73 19 356.3 19.19 19 356.4 15.78 15 356.5 10.08 10 356.6 4.13 4 //