ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001623
RECORD_TITLE: 1,8-DINITRONAPHTHALENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 1,8-DINITRONAPHTHALENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₆N₂O₄
CH$EXACT_MASS: 218.03276
CH$SMILES: [O-1][N+1](=O)c(c2)c(c1cc2)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
CH$LINK: CAS 602-38-0
CH$LINK: INCHIKEY AVCSMMMOCOTIHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9025166

AC$INSTRUMENT: VARIAN MAT-44
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03xr-5910000000-82f1ddf0bc95d89aed28
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  43 1.13 11
  46 2.58 26
  50 15.27 153
  51 10.56 106
  52 4.25 43
  53 1.08 11
  55 1.36 14
  61 3.11 31
  62 12.31 123
  63 20.66 207
  64 6.3 63
  65 1.13 11
  73 1.13 11
  74 21.2 212
  75 23.1 231
  76 13.6 136
  77 5.01 50
  78 1.06 11
  85 1.06 11
  86 5.16 52
  87 10.1 101
  88 24.01 240
  89 18.84 188
  90 5.16 52
  91 4.86 49
  98 5.39 54
  99 6.3 63
  100 6.76 68
  101 6.83 68
  102 16.48 165
  103 2.2 22
  104 6.83 68
  105 3.11 31
  113 25.6 256
  114 99.99 999
  115 8.58 86
  116 20.44 204
  117 3.34 33
  118 1.97 20
  119 12.08 121
  120 2.88 29
  122 1.13 11
  125 5.24 52
  126 32.29 323
  128 3.03 30
  129 2.5 25
  130 8.05 81
  132 5.24 52
  142 16.71 167
  143 2.27 23
  144 3.57 36
  146 1.13 11
  156 1.29 13
  158 6.76 68
  159 1.51 15
  160 1.29 13
  171 2.12 21
  172 51.82 518
  173 4.4 44
  188 2.05 21
  217 2.73 27
  218 59.11 591
  219 7.21 72
//