ACCESSION: MSBNK-RIKEN_NPDepo-NGA01388
RECORD_TITLE: Komarovicine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0089000000-b37cb6a5637df72820ca
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  270.4 1.67 1
  270.5 3.43 3
  270.6 6.63 6
  270.7 12.59 12
  270.8 22.07 22
  270.9 33.92 33
  271.0 45.01 44
  271.1 51.98 51
  271.2 53.1 53
  271.3 47.92 47
  271.4 36.67 36
  271.5 21.57 21
  271.6 7.64 7
  271.7 0.15 0
  299.3 0.94 0
  299.4 2.87 2
  299.5 5.83 5
  299.6 9.76 9
  299.7 16.56 16
  299.8 29.91 29
  299.9 51.02 50
  300.0 75.04 74
  300.1 93.51 93
  300.2 100.0 99
  300.3 92.11 92
  300.4 71.03 70
  300.5 42.51 42
  300.6 16.41 16
  300.7 1.66 1
//