MassBank Record: NGA01443



 O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01443
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0009000000-569aff5e556285207421 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 308.6 2.97 2 308.7 4.61 4 308.8 7.74 7 308.9 12.08 12 309.0 16.49 16 309.1 19.71 19 309.2 20.82 20 309.3 19.15 19 309.4 14.49 14 309.5 8.1 8 309.6 2.49 2 338.3 0.96 0 338.4 3.22 3 338.5 6.97 6 338.6 12.05 12 338.7 20.12 20 338.8 34.06 34 338.9 54.07 54 339.0 75.55 75 339.1 92.32 92 339.2 99.99 99 339.3 95.07 94 339.4 75.39 75 339.5 45.14 45 339.6 16.13 16 339.7 0.48 0 //