ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010306
RECORD_TITLE: META-CYANONITROBENZENE; 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$NAME: META-CYANONITROBENZENE
CH$NAME: 3-NITROBENZONITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₄N₂O₂
CH$EXACT_MASS: 148.02728
CH$SMILES: N#Cc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
CH$LINK: INCHIKEY RUSAWEHOGCWOPG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060697

AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-0udi-9500000000-def0a453940f9db2e345
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  14 1.23 12
  16 1.23 12
  18 1.45 15
  26 2.14 21
  27 7.55 76
  30 77.18 772
  37 6.65 67
  38 8.12 81
  39 9.57 96
  46 6.51 65
  49 3.99 40
  50 25.89 259
  51 32.89 329
  52 7.54 75
  61 2.43 24
  62 4.33 43
  63 8.04 80
  64 5.21 52
  73 2.4 24
  74 9.65 97
  75 44.8 448
  76 24.93 249
  77 1.56 16
  90 21.48 215
  91 1.74 17
  99 2.95 30
  100 1.83 18
  101 1.39 14
  102 99.99 999
  103 8.73 87
  116 1.2 12
  118 4.68 47
  122 1.02 10
  132 6.95 70
  148 62.31 623
  149 11.47 115
  150 1.66 17
  152 1.35 14
//