MassBank Record: NGA01388



 Komarovicine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01388
RECORD_TITLE: Komarovicine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 299.37859000000003 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
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 //