ACCESSION: MSBNK-RIKEN_NPDepo-NGA02953
RECORD_TITLE: Iso-gamma-fagarine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-0490000000-aaec008190521dc19394
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  157.7 2.37 2
  157.8 3.57 3
  157.9 4.79 4
  158.0 5.69 5
  158.1 6.04 6
  158.2 5.75 5
  158.3 4.88 4
  158.8 3.49 3
  158.9 4.67 4
  159.0 5.67 5
  159.1 6.13 6
  159.2 5.81 5
  159.3 4.71 4
  159.4 3.17 3
  185.5 5.48 5
  185.6 7.07 7
  185.7 10.86 10
  185.8 16.62 16
  185.9 22.65 22
  186.0 26.78 26
  186.1 27.92 27
  186.2 26.51 26
  186.3 23.26 23
  186.4 18.39 18
  186.5 12.88 12
  186.7 9.94 9
  186.8 14.76 14
  186.9 20.99 20
  187.0 25.7 25
  187.1 27.53 27
  187.2 26.34 26
  187.3 22.05 22
  187.4 15.01 14
  187.5 7.18 7
  187.6 1.46 1
  213.4 1.46 1
  213.5 2.9 2
  213.6 5.4 5
  213.7 9.1 9
  213.8 13.39 13
  213.9 17.25 17
  214.0 19.88 19
  214.1 21.02 20
  214.2 20.72 20
  214.3 19.32 19
  214.4 18.25 18
  214.5 20.26 20
  214.6 27.98 27
  214.7 41.84 41
  214.8 59.88 59
  214.9 78.5 78
  215.0 93.18 93
  215.1 100.0 99
  215.2 96.8 96
  215.3 82.65 82
  215.4 58.44 58
  215.5 30.05 30
  215.6 7.49 7
  215.7 0.0 0
  229.5 1.78 1
  229.6 3.17 3
  229.7 5.4 5
  229.8 8.45 8
  229.9 11.78 11
  230.0 14.54 14
  230.1 16.02 16
  230.2 15.82 15
  230.3 13.65 13
  230.4 9.63 9
  230.5 4.88 4
  230.6 1.16 1
//