ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001613
RECORD_TITLE: 1-METHYL-2,4-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$NAME: 1-METHYL-2,4-DINITROBENZENE
CH$NAME: 2,4-DINITROTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆N₂O₄
CH$EXACT_MASS: 182.03276
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(C)c1
CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
CH$LINK: CAS 121-14-2
CH$LINK: COMPTOX DTXSID0020529
CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8461

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$SPLASH: splash10-0j4r-9200000000-e01f15265175513e4134
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  40 11.2 112
  41 5.2 52
  42 1.5 15
  43 6.8 68
  44 17.3 173
  46 5.8 58
  49 2.1 21
  50 25.4 254
  51 48.7 487
  52 37.2 372
  53 10 100
  54 2 20
  55 2.5 25
  61 6.4 64
  62 23.4 234
  63 99.99 999
  64 32.9 329
  65 10.4 104
  66 7.4 74
  67 1.4 14
  68 1.3 13
  69 2.3 23
  73 1.1 11
  74 6.1 61
  75 6.4 64
  76 4.9 49
  77 21.4 214
  78 26.7 267
  79 9.7 97
  80 5.4 54
  81 1.1 11
  85 1.4 14
  86 3.4 34
  87 3.3 33
  88 2.5 25
  89 91 910
  90 35.3 353
  91 10.6 106
  92 3.5 35
  94 1.2 12
  105 4.4 44
  106 5.6 56
  107 5.5 55
  108 2.3 23
  118 9.7 97
  119 24.7 247
  120 2.4 24
  148 2.3 23
  149 1.5 15
  164 1.5 15
  165 77.9 779
  166 7.3 73
  182 8.9 89
  183 0.87 9
//