ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001671
RECORD_TITLE: PARA-NITROBENZONITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: PARA-NITROBENZONITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H4N2O2
CH$EXACT_MASS: 148.02728
CH$SMILES: N#Cc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
CH$LINK: INCHIKEY NKJIFDNZPGLLSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7060706
AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0udi-9700000000-8aa8029bcd60db9a3b18
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  27 3.9 39
  30 32.99 330
  37 3.09 31
  38 2.95 30
  39 3.68 37
  49 1.84 18
  50 16.13 161
  51 22.83 228
  52 5.15 52
  62 2.21 22
  63 5.15 52
  64 3.09 31
  73 1.4 14
  74 6.11 61
  75 38.59 386
  76 18.04 180
  90 22.97 230
  91 1.4 14
  98 1.84 18
  102 99.99 999
  103 7.66 77
  118 7.73 77
  132 1.55 16
  148 48.9 489
  149 4.34 43
//
