ACCESSION: MSBNK-RIKEN_NPDepo-NGA01442
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids

CH$NAME: O-Methylcassyfiline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₁NO₅
CH$EXACT_MASS: 355.3941
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$LINK: INCHIKEY YYPGFVKLIUMIEL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3698033

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
//