MassBank Record: CB000087



 O-Methylcassyfiline; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000087
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS; [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: 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. 249.5000 163786.1406 21 249.6000 208587.0156 27 249.7000 243183.1875 32 249.8000 251367.8906 33 249.9000 229751.0313 30 250.0000 224457.1563 29 250.1000 223934.7031 29 250.2000 229530.4688 30 250.3000 204442.4531 26 250.4000 211489.3594 27 250.6000 165492.7500 21 250.8000 162532.2969 21 254.4000 182140.6875 23 254.5000 286056.8750 38 254.6000 318215.0625 42 254.7000 281598.8750 37 254.8000 319190.2500 42 254.9000 306640.5000 40 255.0000 328628.8125 43 255.1000 324530.6250 43 255.2000 283468.0000 37 255.3000 266135.0313 35 255.4000 299280.0938 39 263.1000 170357.0781 22 263.2000 169590.8750 22 265.5000 226848.7031 30 265.6000 247118.8281 32 265.7000 260086.5781 34 265.8000 271951.4063 36 265.9000 268538.1875 35 266.0000 296853.6250 39 266.1000 295147.0938 39 266.2000 270256.4375 35 266.3000 210572.2031 27 266.4000 192461.5156 25 268.2000 161104.3438 21 268.4000 194760.1719 25 268.5000 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