ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000002
RECORD_TITLE: 2,4-DINITROPHENOL; 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$NAME: 2,4-DINITROPHENOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₄N₂O₅
CH$EXACT_MASS: 184.01202
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020523

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$SPLASH: splash10-0w33-9300000000-b1719d21caddddc047cb
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  51 27.22 272
  52 19.9 199
  53 61.8 618
  54 6.76 68
  55 13.95 140
  56 3.86 39
  57 11.52 115
  60 6.43 64
  61 13.38 134
  62 36.19 362
  63 61.37 614
  64 26.2 262
  65 6.74 67
  66 5.1 51
  67 7.43 74
  68 10.32 103
  69 29.16 292
  70 5.53 55
  71 6.11 61
  73 4.14 41
  74 3.92 39
  75 3.49 35
  76 4.33 43
  77 6.21 62
  78 5.1 51
  79 35.07 351
  80 9.85 99
  81 16 160
  82 5.37 54
  83 6.13 61
  84 2.96 30
  85 3 30
  90 12.01 120
  91 53.25 533
  92 28.32 283
  93 18.25 183
  94 3.51 35
  95 6.41 64
  96 5.43 54
  97 5.12 51
  98 2.43 24
  105 3.76 38
  106 6.35 64
  107 38.97 390
  108 7.11 71
  109 3.98 40
  111 2.63 26
  120 2.12 21
  121 4.45 45
  122 4 40
  123 3.14 31
  126 2.12 21
  136 2.77 28
  137 3.14 31
  138 3.55 36
  149 4.12 41
  153 4.02 40
  154 39.3 393
  155 3.16 32
  168 3.29 33
  183 3.26 33
  184 99.99 999
  185 8.17 82
  186 1.34 13
//