ACCESSION: MSBNK-RIKEN_NPDepo-NGA00610
RECORD_TITLE: Skimmianine; 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: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Skimmianine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₄H₁₃NO₄
CH$EXACT_MASS: 259.264
CH$SMILES: COc1ccc2c(OC)c3ccoc3nc2c1OC
CH$IUPAC: InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
CH$LINK: CAS 83-95-4
CH$LINK: CHEMSPIDER 6502
CH$LINK: INCHIKEY SLSIBLKBHNKZTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90232116
CH$LINK: PUBCHEM CID:6760

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$SPLASH: splash10-03di-0090000000-56774b8b97f18b5c7640
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  226.5 1.62 1
  226.6 2.64 2
  226.7 4.69 4
  226.8 7.85 7
  226.9 11.2 11
  227.0 13.41 13
  227.1 13.87 13
  227.2 12.76 12
  227.3 10.37 10
  227.4 6.97 6
  227.5 3.38 3
  244.7 2.85 2
  244.8 4.58 4
  244.9 6.84 6
  245.0 8.85 8
  245.1 9.81 9
  245.2 9.36 9
  245.3 7.54 7
  245.4 4.78 4
  245.5 1.98 1
  259.2 0.87 0
  259.3 2.86 2
  259.4 6.22 6
  259.5 10.45 10
  259.6 16.36 16
  259.7 27.12 27
  259.8 45.5 45
  259.9 69.08 69
  260.0 89.91 89
  260.1 100.0 99
  260.2 96.45 96
  260.3 81.0 80
  260.4 57.53 57
  260.5 31.77 31
  260.6 10.87 10
  260.7 0.95 0
//