ACCESSION: MSBNK-RIKEN_NPDepo-NGA02954
RECORD_TITLE: Iso-gamma-fagarine; 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: 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$SPLASH: splash10-001i-0090000000-e6372a35fcdcc9a6262f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  214.3 3.26 3
  214.4 5.17 5
  214.5 8.93 8
  214.6 15.18 15
  214.7 24.38 24
  214.8 36.05 36
  214.9 48.12 48
  215.0 57.56 57
  215.1 61.72 61
  215.2 58.86 58
  215.3 48.3 48
  215.4 31.8 31
  215.5 14.6 14
  215.6 2.66 2
  229.2 0.29 0
  229.3 1.58 1
  229.4 4.69 4
  229.5 10.64 10
  229.6 20.92 20
  229.7 36.3 36
  229.8 55.47 55
  229.9 75.07 74
  230.0 91.09 90
  230.1 100.0 99
  230.2 98.95 98
  230.3 85.78 85
  230.4 61.25 61
  230.5 32.07 32
  230.6 8.73 8
  230.7 0.0 0
//