ACCESSION: MSBNK-RIKEN_NPDepo-NGA01387
RECORD_TITLE: Komarovicine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00di-0192000000-fe16d91f2738edd2d1a5
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  143.7 2.15 2
  143.8 3.53 3
  143.9 5.0 4
  144.0 6.09 6
  144.1 6.58 6
  144.2 6.51 6
  144.3 5.93 5
  144.4 4.68 4
  144.5 2.84 2
  156.7 1.81 1
  156.8 3.13 3
  156.9 4.59 4
  157.0 5.64 5
  157.1 5.99 5
  157.2 5.73 5
  157.3 4.99 4
  157.4 3.75 3
  270.3 1.48 1
  270.4 3.91 3
  270.5 7.59 7
  270.6 13.32 13
  270.7 23.74 23
  270.8 41.24 41
  270.9 63.95 63
  271.0 85.11 85
  271.1 97.95 97
  271.2 100.0 99
  271.3 91.17 91
  271.4 71.14 71
  271.5 42.86 42
  271.6 15.73 15
  271.7 0.31 0
  299.5 1.93 1
  299.6 3.62 3
  299.7 6.8 6
  299.8 12.31 12
  299.9 19.94 19
  300.0 28.05 28
  300.1 34.47 34
  300.2 37.59 37
  300.3 36.23 36
  300.4 29.57 29
  300.5 18.68 18
  300.6 7.5 7
  300.7 0.4 0
//