ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005716
RECORD_TITLE: 4-NITROBENZONITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 4-NITROBENZONITRILE
CH$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$LINK: CAS 619-72-7
CH$LINK: COMPTOX DTXSID7060706
CH$LINK: INCHIKEY NKJIFDNZPGLLSH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12090

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0udi-9600000000-b42a04a0ac1bf67f754d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  18 3.73 37
  26 1.14 11
  27 3.5 35
  28 2.6 26
  30 51.72 517
  37 4.71 47
  38 4.32 43
  39 4.96 50
  46 4.06 41
  49 3.23 32
  50 21.28 213
  51 23.89 239
  52 5.58 56
  61 2.49 25
  62 3.79 38
  63 7.19 72
  64 5.83 58
  65 0.71 7
  73 2.48 25
  74 8.64 86
  75 38.79 388
  76 21.83 218
  77 1.58 16
  86 0.57 6
  87 0.81 8
  88 0.82 8
  89 1.06 11
  90 29.13 291
  91 2.31 23
  99 2.99 30
  100 2.06 21
  101 1.58 16
  102 99.99 999
  103 8.53 85
  104 0.47 5
  105 0.89 9
  118 9.89 99
  119 0.92 9
  132 2.38 24
  148 69.1 691
  149 6.48 65
  150 0.99 10
  151 0.34 3
//