ACCESSION: MSBNK-RIKEN_NPDepo-NGA00612
RECORD_TITLE: Skimmianine; 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: 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$SPLASH: splash10-004i-0390000000-e0c6700da3179c131882
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  183.5 2.01 2
  183.6 3.83 3
  183.7 6.81 6
  183.8 10.48 10
  183.9 13.69 13
  184.0 15.45 15
  184.1 15.58 15
  184.2 14.25 14
  184.3 11.41 11
  184.4 7.28 7
  184.5 3.09 3
  198.3 3.48 3
  198.4 4.73 4
  198.5 6.95 6
  198.6 10.89 10
  198.7 17.24 17
  198.8 25.71 25
  198.9 34.48 34
  199.0 41.13 41
  199.1 44.2 44
  199.2 43.03 42
  199.3 36.96 36
  199.4 26.18 26
  199.5 13.53 13
  199.6 3.62 3
  215.5 3.17 3
  215.6 5.26 5
  215.7 8.73 8
  215.8 13.15 13
  215.9 17.52 17
  216.0 20.77 20
  216.1 22.27 22
  216.2 21.61 21
  216.3 18.33 18
  216.4 12.63 12
  216.5 6.16 6
  216.6 1.31 1
  226.1 2.5 2
  226.2 3.54 3
  226.3 5.57 5
  226.4 8.91 8
  226.5 13.83 13
  226.6 21.5 21
  226.7 34.39 34
  226.8 53.77 53
  226.9 76.19 76
  227.0 93.81 93
  227.1 100.0 99
  227.2 93.48 93
  227.3 76.59 76
  227.4 52.65 52
  227.5 27.13 27
  227.6 7.61 7
  227.7 0.01 0
  229.7 2.89 2
  229.8 4.31 4
  229.9 5.77 5
  230.0 6.96 6
  230.1 7.55 7
  230.2 7.18 7
  230.3 5.64 5
  230.4 3.33 3
  243.6 1.48 1
  243.7 2.69 2
  243.8 4.39 4
  243.9 6.17 6
  244.0 7.53 7
  244.1 8.15 8
  244.2 7.93 7
  244.3 6.8 6
  244.4 4.92 4
  244.8 4.04 4
  244.9 6.16 6
  245.0 7.77 7
  245.1 8.36 8
  245.2 7.97 7
  245.3 6.77 6
  245.4 4.84 4
  245.5 2.56 2
//