ACCESSION: MSBNK-RIKEN_NPDepo-NGA02956
RECORD_TITLE: Iso-gamma-fagarine; 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: Formula(Parent): C13H11NO3
COMMENT: Bottle Name:Iso-gamma-fagarine
COMMENT: PRIME Parent Name:Iso-gamma-fagarine
COMMENT: PRIME in-house No.:V0305
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: 8-methoxy-9-methyl-9-hydrofurano(2,3-b)quinolin-4-one
CH$NAME: 8-methoxy-9-methyl-iso-gamma-fagarine
CH$NAME: Iso-gamma-fagarine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₃H₁₁NO₃
CH$EXACT_MASS: 229.2375
CH$SMILES: COc1cccc2c(=O)c3ccoc3n(C)c12
CH$IUPAC: InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3
CH$LINK: CAS 569-02-8
CH$LINK: CHEMSPIDER 808960
CH$LINK: INCHIKEY VNBUMBNLPGLBML-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:927945

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$SPLASH: splash10-001i-0090000000-d6222cf89bda6f85c25a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  229.2 0.16 0
  229.3 1.37 1
  229.4 4.55 4
  229.5 10.47 10
  229.6 20.33 20
  229.7 35.58 35
  229.8 55.83 55
  229.9 76.95 76
  230.0 92.93 92
  230.1 100.0 99
  230.2 97.19 97
  230.3 83.61 83
  230.4 59.47 59
  230.5 30.73 30
  230.6 7.89 7
  230.7 0.0 0
//