ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000944
RECORD_TITLE: 2,4-DINITROTOLUENE; 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$NAME: 2,4-DINITROTOLUENE
CH$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: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020529

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-02ti-9500000000-e27e94d7a75e2a92b2b6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  40 3 30
  46 2.2 22
  50 10.1 101
  51 1.71 17
  52 14.5 145
  53 4.1 41
  61 3.9 39
  62 1.41 14
  63 55 550
  64 17.1 171
  65 5.2 52
  66 0.39 4
  74 4.1 41
  75 4.8 48
  76 3 30
  77 1.28 13
  78 19.4 194
  79 6.3 63
  80 4.7 47
  86 0.22 2
  87 1.9 19
  89 63.3 633
  90 22.1 221
  91 0.72 7
  92 1.8 18
  105 4.6 46
  106 4.8 48
  107 0.53 5
  108 2.2 22
  118 8.9 89
  119 19.5 195
  148 0.22 2
  165 99.99 999
  166 8.9 89
  182 7.8 78
//