ACCESSION: MSBNK-RIKEN_NPDepo-NGA01443
RECORD_TITLE: O-Methylcassyfiline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0009000000-569aff5e556285207421
PK$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
//