ACCESSION: MSBNK-RIKEN_NPDepo-NGA01764
RECORD_TITLE: Nitrarine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-056r-0921000000-876d966018fded502b3e
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  55.7 1.92 1
  55.8 3.77 3
  55.9 6.35 6
  56.0 8.45 8
  56.1 8.8 8
  56.2 7.18 7
  56.3 4.54 4
  56.4 2.14 2
  81.6 3.46 3
  81.7 4.64 4
  81.8 7.04 7
  81.9 9.96 9
  82.0 11.98 11
  82.1 12.32 12
  82.2 11.13 11
  82.3 8.81 8
  82.4 5.64 5
  82.5 2.39 2
  121.9 1.83 1
  122.0 3.41 3
  122.1 4.65 4
  122.2 4.71 4
  122.3 3.55 3
  143.2 0.84 0
  143.3 2.57 2
  143.4 4.73 4
  143.5 6.53 6
  143.6 9.58 9
  143.7 17.15 17
  143.8 29.92 29
  143.9 43.65 43
  144.0 52.55 52
  144.1 54.14 54
  144.2 49.69 49
  144.3 40.81 40
  144.4 28.33 28
  144.5 14.49 14
  144.6 3.56 3
  155.8 3.87 3
  155.9 5.73 5
  156.0 7.84 7
  156.1 8.87 8
  156.2 8.11 8
  156.3 6.06 6
  156.4 3.71 3
  157.3 0.4 0
  157.4 1.66 1
  157.5 5.61 5
  157.6 13.88 13
  157.7 27.16 27
  157.8 43.59 43
  157.9 59.47 59
  158.0 71.7 71
  158.1 79.29 79
  158.2 81.78 81
  158.3 76.81 76
  158.4 61.49 61
  158.5 37.85 37
  158.6 14.56 14
  158.7 1.76 1
  169.3 2.15 2
  169.4 4.33 4
  169.5 6.57 6
  169.6 9.47 9
  169.7 15.73 15
  169.8 28.19 28
  169.9 46.16 46
  170.0 63.26 63
  170.1 71.85 71
  170.2 70.22 70
  170.3 62.52 62
  170.4 51.51 51
  170.5 37.36 37
  170.8 23.62 23
  170.9 35.86 35
  171.0 47.44 47
  171.1 54.43 54
  171.2 55.94 55
  171.3 50.99 50
  171.4 38.48 38
  171.5 21.0 20
  171.6 5.73 5
  171.7 0.0 0
  181.3 2.1 2
  181.4 3.89 3
  181.5 5.98 5
  181.6 8.53 8
  181.7 13.06 13
  181.8 21.06 21
  181.9 31.48 31
  182.0 40.77 40
  182.1 45.83 45
  182.2 45.72 45
  182.3 40.53 40
  182.4 30.59 30
  182.5 17.84 17
  182.6 6.42 6
  182.7 0.45 0
  183.7 1.5 1
  183.8 2.85 2
  183.9 4.54 4
  184.0 5.68 5
  184.1 5.43 5
  184.2 3.88 3
  195.6 2.49 2
  195.7 4.38 4
  195.8 7.76 7
  195.9 11.98 11
  196.0 15.52 15
  196.1 17.07 17
  196.2 16.38 16
  196.3 13.85 13
  196.4 9.94 9
  196.5 5.48 5
  207.7 1.9 1
  207.8 3.39 3
  207.9 5.09 5
  208.0 6.27 6
  208.1 6.5 6
  208.2 5.77 5
  208.3 4.23 4
  208.4 2.3 2
  224.3 2.29 2
  224.4 4.37 4
  224.5 8.48 8
  224.6 15.08 15
  224.7 25.76 25
  224.8 42.9 42
  224.9 65.74 65
  225.0 87.52 87
  225.1 99.86 99
  225.2 100.0 99
  225.3 90.48 90
  225.4 73.06 72
  225.5 48.49 48
  225.6 22.15 22
  225.7 3.53 3
  307.4 1.4 1
  307.5 2.79 2
  307.6 5.04 5
  307.7 8.8 8
  307.8 15.15 15
  307.9 25.44 25
  308.0 38.88 38
  308.1 51.89 51
  308.2 60.27 60
  308.3 61.18 61
  308.4 53.1 53
  308.5 36.88 36
  308.6 17.73 17
  308.7 3.52 3
//