ACCESSION: MSBNK-RIKEN_NPDepo-NGA00611
RECORD_TITLE: Skimmianine; 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: 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$SPLASH: splash10-03fr-0090000000-49bcb82788f474ac5b88
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  198.7 2.55 2
  198.8 3.79 3
  198.9 4.91 4
  199.0 5.74 5
  199.1 6.11 6
  199.2 5.74 5
  199.3 4.49 4
  199.4 2.66 2
  215.6 2.2 2
  215.7 4.0 3
  215.8 6.57 6
  215.9 9.1 9
  216.0 10.67 10
  216.1 10.99 10
  216.2 10.4 10
  216.3 9.03 9
  216.4 6.7 6
  216.5 3.68 3
  226.2 1.86 1
  226.3 3.52 3
  226.4 5.76 5
  226.5 8.78 8
  226.6 14.66 14
  226.7 26.39 26
  226.8 43.77 43
  226.9 61.51 61
  227.0 73.14 73
  227.1 76.01 75
  227.2 71.1 71
  227.3 59.36 59
  227.4 41.64 41
  227.5 21.73 21
  227.6 6.08 6
  227.7 0.0 0
  244.5 5.46 5
  244.6 6.99 6
  244.7 9.94 9
  244.8 14.9 14
  244.9 21.32 21
  245.0 27.37 27
  245.1 30.94 30
  245.2 30.63 30
  245.3 26.02 25
  245.4 17.96 17
  245.5 8.92 8
  245.6 2.06 2
  259.2 1.13 1
  259.3 3.05 3
  259.4 6.15 6
  259.5 10.01 9
  259.6 15.76 15
  259.7 26.84 26
  259.8 45.61 45
  259.9 69.09 69
  260.0 89.59 89
  260.1 100.0 99
  260.2 97.58 97
  260.3 83.0 82
  260.4 59.06 59
  260.5 31.85 31
  260.6 9.94 9
  260.7 0.0 0
//