ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011900
RECORD_TITLE: 1-CHLORO-2,4-DINITROBENZENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 1-CHLORO-2,4-DINITROBENZENE
CH$NAME: 2,4-DINITROCHLOROBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₃ClN₂O₄
CH$EXACT_MASS: 201.97813
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(Cl)c1
CH$IUPAC: InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
CH$LINK: CAS 97-00-7
CH$LINK: NIKKAJI J3.974H
CH$LINK: INCHIKEY VYZAHLCBVHPDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020278

AC$INSTRUMENT: HITACHI M-2500
AC$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$SPLASH: splash10-0w59-9530000000-7ea2caea63400fe591c1
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  30 76.23 762
  37 4.42 44
  38 4.07 41
  46 4.6 46
  49 2.46 25
  50 9.58 96
  51 2.45 25
  52 1.13 11
  53 2.15 22
  60 1.41 14
  61 4.85 49
  62 6.84 68
  63 27.9 279
  64 3.03 30
  72 2.24 22
  73 10.06 101
  74 44.54 445
  75 63.46 635
  76 9.96 100
  79 5.2 52
  84 12.91 129
  85 3.32 33
  86 6.06 61
  87 2.26 23
  88 1.67 17
  89 2.04 20
  91 1.21 12
  97 1.64 16
  98 6.15 62
  99 1.27 13
  100 2.03 20
  107 11.61 116
  108 2.27 23
  109 32.19 322
  110 50.77 508
  111 14.49 145
  112 16.15 162
  113 2.06 21
  126 15.37 154
  127 2.84 28
  128 5.27 53
  140 1.11 11
  141 1.3 13
  156 8.11 81
  158 2.54 25
  172 10.48 105
  173 1 10
  174 3.48 35
  186 3.84 38
  188 1.19 12
  202 99.99 999
  203 7.79 78
  204 34.19 342
  205 2.44 24
//