ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003279
RECORD_TITLE: N-METHYL-2,4-DINITROBENZENAMINE; 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$NAME: N-METHYL-2,4-DINITROBENZENAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇N₃O₄
CH$EXACT_MASS: 197.04366
CH$SMILES: CNc(c1)c([N+1]([O-1])=O)cc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3
CH$LINK: INCHIKEY IQEJEZOCXWJNKR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80942616

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0kdj-9800000000-69f3e74d6398836429ed
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  41 5 50
  42 5.5 55
  43 3.6 36
  44 14.5 145
  45 2.9 29
  46 2.5 25
  50 16.4 164
  51 24.2 242
  52 16.8 168
  53 6.1 61
  54 5.3 53
  55 5.2 52
  57 2.8 28
  61 3.4 34
  62 9.4 94
  63 24.2 242
  64 9.4 94
  65 9.7 97
  66 21.9 219
  67 8 80
  74 8.9 89
  75 12.6 126
  76 33.2 332
  77 23.5 235
  78 59.7 597
  79 16.5 165
  80 7.4 74
  81 2.8 28
  88 2.8 28
  89 2.3 23
  90 6.3 63
  91 5.2 52
  92 13.2 132
  93 18.7 187
  94 6.9 69
  102 2.6 26
  103 7.7 77
  104 49.2 492
  105 99.99 999
  106 13.7 137
  107 2.6 26
  118 6.3 63
  119 2.9 29
  120 6.4 64
  121 12.9 129
  122 2.9 29
  133 12.1 121
  134 8.8 88
  135 2.6 26
  137 2.6 26
  149 6.1 61
  150 9.3 93
  151 2.6 26
  152 3.3 33
  163 2.6 26
  167 2.6 26
  179 5 50
  180 5 50
  181 4.4 44
  197 89.1 891
  198 10 100
  199 2.6 26
//