ACCESSION: MSBNK-RIKEN_NPDepo-NGA01762
RECORD_TITLE: Nitrarine; 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$NAME: Nitrarine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₅N₃
CH$EXACT_MASS: 307.4424
CH$SMILES: c1ccc2c3c([nH]c2c1)[C@@H]1C2CCC([C@H]4CCCN[C@@H]24)N1CC3
CH$IUPAC: InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15?,17?,18-,20+/m1/s1
CH$LINK: CAS 20069-03-8
CH$LINK: CHEMSPIDER 353526
CH$LINK: INCHIKEY SBGPASZOVGSOFJ-AFNOLGPFSA-N
CH$LINK: PUBCHEM CID:129895246

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$SPLASH: splash10-0a4i-0009000000-22fa8480282f3b83c8c0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  224.7 2.46 2
  224.8 4.19 4
  224.9 6.33 6
  225.0 8.25 8
  225.1 9.33 9
  225.2 9.37 9
  225.3 8.51 8
  225.4 6.8 6
  225.5 4.37 4
  225.6 1.82 1
  307.4 0.48 0
  307.5 2.68 2
  307.6 7.31 7
  307.7 14.98 14
  307.8 27.2 27
  307.9 45.57 45
  308.0 68.27 68
  308.1 88.7 88
  308.2 100.0 99
  308.3 99.6 99
  308.4 87.68 87
  308.5 65.06 64
  308.6 36.37 36
  308.7 11.43 11
  308.8 0.0 0
//