ACCESSION: MSBNK-RIKEN_NPDepo-NGA01386
RECORD_TITLE: Komarovicine; 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 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$SPLASH: splash10-00di-0290000000-20a24f1402ee543c63f9
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  143.5 1.95 1
  143.6 3.29 3
  143.7 5.74 5
  143.8 9.46 9
  143.9 13.41 13
  144.0 16.17 16
  144.1 17.2 17
  144.2 16.82 16
  144.3 15.08 15
  144.4 11.63 11
  144.5 6.87 6
  144.6 2.42 2
  156.6 1.77 1
  156.7 3.26 3
  156.8 5.56 5
  156.9 8.27 8
  157.0 10.59 10
  157.1 11.83 11
  157.2 11.78 11
  157.3 10.43 10
  157.4 7.81 7
  157.5 4.47 4
  157.6 1.57 1
  255.5 1.94 1
  255.6 3.22 3
  255.7 5.32 5
  255.8 8.44 8
  255.9 12.07 12
  256.0 15.21 15
  256.1 17.07 17
  256.2 17.24 17
  256.3 15.41 15
  256.4 11.5 11
  256.5 6.45 6
  256.6 2.19 2
  270.3 0.91 0
  270.4 2.57 2
  270.5 5.75 5
  270.6 11.25 11
  270.7 20.94 20
  270.8 37.03 36
  270.9 58.89 58
  271.0 81.05 80
  271.1 96.23 96
  271.2 100.0 99
  271.3 91.09 90
  271.4 69.95 69
  271.5 41.11 41
  271.6 14.56 14
  271.7 0.31 0
  299.8 2.37 2
  299.9 3.86 3
  300.0 5.42 5
  300.1 6.55 6
  300.2 6.92 6
  300.3 6.43 6
  300.4 5.1 5
  300.5 3.18 3
//