ACCESSION: MSBNK-RIKEN_NPDepo-NGA01763
RECORD_TITLE: Nitrarine; 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$NAME: Nitrarine
CH$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$SPLASH: splash10-0a4i-0029000000-75a2dd57bee977dfdcad
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  157.6 1.26 1
  157.7 2.33 2
  157.8 3.8 3
  157.9 5.34 5
  158.0 6.59 6
  158.1 7.29 7
  158.2 7.17 7
  158.3 6.02 6
  158.4 3.97 3
  158.5 1.76 1
  224.5 1.26 1
  224.6 2.79 2
  224.7 5.21 5
  224.8 9.73 9
  224.9 16.8 16
  225.0 24.51 24
  225.1 29.68 29
  225.2 30.76 30
  225.3 28.14 28
  225.4 22.4 22
  225.5 14.26 14
  225.6 5.96 5
  225.7 0.48 0
  307.4 1.04 1
  307.5 3.63 3
  307.6 8.18 8
  307.7 15.86 15
  307.8 27.98 27
  307.9 44.41 44
  308.0 63.05 62
  308.1 80.81 80
  308.2 94.41 94
  308.3 100.0 99
  308.4 93.18 93
  308.5 72.0 71
  308.6 41.66 41
  308.7 13.93 13
  308.8 0.06 0
//