ACCESSION: MSBNK-RIKEN_NPDepo-NGA01444
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0009000000-9d284934da314a8bede0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  308.8 2.02 2
  308.9 3.29 3
  309.0 4.8 4
  309.1 6.02 6
  309.2 6.39 6
  309.3 5.67 5
  309.4 4.04 4
  309.5 2.09 2
  338.3 0.71 0
  338.4 2.91 2
  338.5 6.83 6
  338.6 12.59 12
  338.7 21.83 21
  338.8 36.98 36
  338.9 57.73 57
  339.0 79.1 79
  339.1 94.56 94
  339.2 99.99 99
  339.3 93.35 93
  339.4 73.71 73
  339.5 44.72 44
  339.6 16.67 16
  339.7 0.92 0
  355.6 2.23 2
  355.7 3.57 3
  355.8 5.91 5
  355.9 9.56 9
  356.0 13.94 13
  356.1 17.74 17
  356.2 19.73 19
  356.3 19.19 19
  356.4 15.78 15
  356.5 10.08 10
  356.6 4.13 4
//