ACCESSION: MSBNK-RIKEN_NPDepo-NGA00609
RECORD_TITLE: Skimmianine; 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: 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$SPLASH: splash10-03di-0090000000-27189aa0bcf0d379de5e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  259.2 0.89 0
  259.3 2.69 2
  259.4 5.63 5
  259.5 9.48 9
  259.6 15.5 15
  259.7 27.18 27
  259.8 46.82 46
  259.9 70.97 70
  260.0 91.16 91
  260.1 100.0 99
  260.2 95.22 95
  260.3 78.44 78
  260.4 53.56 53
  260.5 27.32 27
  260.6 7.58 7
  260.7 0.07 0
//