MassBank Record: NGA01441



 O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01441
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0079000000-d9acc36da92fadd778ae PK$NUM_PEAK: 145 PK$PEAK: m/z int. rel.int. 248.8 2.55 2 248.9 4.32 4 249.0 6.01 6 249.1 7.23 7 249.2 7.62 7 249.3 6.81 6 249.6 3.21 3 249.7 5.27 5 249.8 9.0 8 249.9 13.32 13 250.0 17.37 17 250.1 20.52 20 250.2 21.78 21 250.3 19.92 19 250.4 14.72 14 250.5 8.12 8 250.8 4.12 4 250.9 6.51 6 251.0 8.01 8 251.1 8.89 8 251.2 9.65 9 251.3 9.54 9 251.4 7.44 7 251.5 3.92 3 262.5 1.71 1 262.6 2.97 2 262.7 4.8 4 262.8 6.9 6 262.9 8.86 8 263.0 10.58 10 263.1 12.2 12 263.2 13.24 13 263.3 12.4 12 263.4 9.04 9 263.5 4.5 4 265.6 3.72 3 265.7 5.38 5 265.8 9.26 9 265.9 14.27 14 266.0 18.65 18 266.1 21.25 21 266.2 21.68 21 266.3 19.49 19 266.4 14.47 14 266.5 7.85 7 266.6 2.38 2 276.7 4.49 4 276.8 6.45 6 276.9 9.05 9 277.0 11.05 11 277.1 11.69 11 277.2 11.19 11 277.3 9.97 9 277.4 7.96 7 277.8 5.07 5 277.9 8.62 8 278.0 11.98 11 278.1 13.82 13 278.2 13.67 13 278.3 11.71 11 278.4 8.45 8 278.5 4.93 4 278.8 3.27 3 278.9 5.05 5 279.0 6.52 6 279.1 7.35 7 279.2 7.45 7 279.3 6.59 6 279.4 4.68 4 280.6 3.28 3 280.7 4.7 4 280.8 8.2 8 280.9 13.53 13 281.0 18.72 18 281.1 21.88 21 281.2 22.74 22 281.3 21.61 21 281.4 17.82 17 281.5 11.2 11 281.6 4.12 4 292.6 2.05 2 292.7 3.75 3 292.8 5.87 5 292.9 8.2 8 293.0 10.6 10 293.1 12.66 12 293.2 13.45 13 293.3 12.18 12 293.4 9.08 9 293.7 3.89 3 293.8 6.16 6 293.9 9.8 9 294.0 13.87 13 294.1 16.94 16 294.2 17.53 17 294.3 15.0 14 294.4 10.01 9 294.5 4.48 4 307.5 2.48 2 307.6 3.68 3 307.7 6.29 6 307.8 11.03 11 307.9 17.43 17 308.0 23.68 23 308.1 27.71 27 308.2 28.39 28 308.3 25.66 25 308.4 20.58 20 308.6 14.66 14 308.7 21.61 21 308.8 38.07 38 308.9 60.91 60 309.0 82.8 82 309.1 96.75 96 309.2 99.93 99 309.3 91.93 91 309.4 72.13 72 309.5 43.32 43 309.6 15.35 15 309.7 0.13 0 323.5 2.29 2 323.6 3.58 3 323.7 5.8 5 323.8 9.02 9 323.9 12.92 12 324.0 16.84 16 324.1 19.71 19 324.2 19.81 19 324.3 15.99 15 324.4 9.47 9 324.5 3.39 3 338.4 1.96 1 338.5 3.57 3 338.6 5.78 5 338.7 9.5 9 338.8 15.94 15 338.9 24.85 24 339.0 33.9 33 339.1 40.64 40 339.2 43.9 43 339.3 42.4 42 339.4 34.34 34 339.5 20.74 20 339.6 7.17 7 339.7 0.03 0 //