ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001615
RECORD_TITLE: 4-METHYL-1,2-DINITROBENZENE; 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$NAME: 4-METHYL-1,2-DINITROBENZENE
CH$NAME: 3,4-DINITROTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆N₂O₄
CH$EXACT_MASS: 182.03276
CH$SMILES: Cc(c1)cc([N+1]([O-1])=O)c(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
CH$LINK: CAS 610-39-9
CH$LINK: INCHIKEY INYDMNPNDHRJQJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8027240

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$SPLASH: splash10-0udi-9000000000-67688fcaa838e0f6deef
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  40 23.52 235
  41 12.54 125
  42 2.53 25
  43 11.7 117
  44 21.71 217
  45 1.2 12
  46 11.45 115
  49 3.25 33
  50 45.71 457
  51 75.27 753
  52 99.99 999
  53 51.38 514
  54 6.63 66
  55 3.86 39
  56 1.68 17
  61 8.56 86
  62 30.03 300
  63 89.26 893
  64 41.97 420
  65 54.76 548
  66 52.11 521
  67 6.51 65
  68 2.41 24
  74 6.87 69
  75 7.72 77
  76 10.61 106
  77 45.23 452
  78 60.55 606
  79 6.51 65
  80 1.68 17
  85 1.56 16
  86 4.22 42
  87 3.98 40
  88 2.17 22
  89 47.76 478
  90 11.58 116
  91 7.59 76
  92 2.05 21
  94 32.32 323
  95 2.05 21
  105 6.99 70
  106 2.65 27
  108 3.98 40
  134 1.8 18
  135 2.77 28
  136 1.68 17
  152 1.8 18
  165 6.03 60
  166 1.68 17
  181 1.32 13
  182 50.54 505
  183 4.82 48
//