ACCESSION: MSBNK-RIKEN_NPDepo-NGA01385
RECORD_TITLE: Komarovicine; 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 tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Komarovicine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₁₇N₃
CH$EXACT_MASS: 299.3786
CH$SMILES: c1cnc2c(C3NCCc4c3[nH]c3ccccc43)cccc2c1
CH$IUPAC: InChI=1S/C20H17N3/c1-2-9-17-14(7-1)15-10-12-22-19(20(15)23-17)16-8-3-5-13-6-4-11-21-18(13)16/h1-9,11,19,22-23H,10,12H2
CH$LINK: CAS 85403-71-0
CH$LINK: INCHIKEY MFLKAHOBCOBBJX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3632369

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$SPLASH: splash10-0a4l-0690000000-3a5e5ef0f8533041e4f7
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  143.2 2.45 2
  143.3 3.67 3
  143.4 5.7 5
  143.5 8.63 8
  143.6 14.43 14
  143.7 26.37 26
  143.8 45.05 45
  143.9 65.59 65
  144.0 80.67 80
  144.1 86.38 86
  144.2 83.3 83
  144.3 72.56 72
  144.4 54.14 54
  144.5 30.9 30
  144.6 10.35 10
  144.7 0.14 0
  156.4 1.99 1
  156.5 3.6 3
  156.6 6.26 6
  156.7 10.96 10
  156.8 18.24 18
  156.9 26.69 26
  157.0 33.38 33
  157.1 36.3 36
  157.2 35.58 35
  157.3 31.63 31
  157.4 24.05 24
  157.5 13.84 13
  157.6 4.71 4
  255.3 3.51 3
  255.4 5.79 5
  255.5 9.59 9
  255.6 16.0 15
  255.7 27.12 27
  255.8 44.42 44
  255.9 66.02 65
  256.0 86.26 86
  256.1 98.79 98
  256.2 100.0 99
  256.3 88.65 88
  256.4 65.6 65
  256.5 36.54 36
  256.6 11.78 11
  256.7 0.4 0
  268.6 2.18 2
  268.7 3.39 3
  268.8 5.44 5
  268.9 8.54 8
  269.0 11.95 11
  269.1 14.2 14
  269.2 14.27 14
  269.3 12.25 12
  269.4 8.91 8
  269.5 5.14 5
  269.6 1.94 1
  270.4 2.8 2
  270.5 4.22 4
  270.6 6.7 6
  270.7 11.87 11
  270.8 21.04 21
  270.9 33.02 32
  271.0 44.15 44
  271.1 51.04 50
  271.2 52.71 52
  271.3 49.2 49
  271.4 39.9 39
  271.5 25.54 25
  271.6 10.63 10
  271.7 0.86 0
//