MassBank Record: NGA01442



 O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01442
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0009000000-258ba6fd26ebf8750ebf PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 280.8 2.66 2 280.9 4.11 4 281.0 5.67 5 281.1 6.76 6 281.2 6.9 6 281.3 6.05 6 281.4 4.54 4 281.5 2.75 2 307.7 1.59 1 307.8 2.81 2 307.9 4.63 4 308.0 6.7 6 308.1 8.32 8 308.2 8.76 8 308.3 8.01 8 308.4 6.95 6 308.5 6.6 6 308.6 7.84 7 308.7 12.07 12 308.8 20.93 20 308.9 34.23 34 309.0 48.73 48 309.1 59.97 59 309.2 64.61 64 309.3 60.56 60 309.4 47.26 47 309.5 27.92 27 309.6 9.85 9 309.7 0.13 0 338.3 1.05 1 338.4 2.94 2 338.5 6.3 6 338.6 11.36 11 338.7 19.84 19 338.8 34.45 34 338.9 55.35 55 339.0 77.66 77 339.1 94.21 94 339.2 99.97 99 339.3 92.55 92 339.4 71.59 71 339.5 41.9 41 339.6 14.38 14 339.7 0.14 0 //