ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008167
RECORD_TITLE: 4-NITROPHENYLACETONITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: 4-NITROPHENYLACETONITRILE
CH$NAME: 4-NITROBENZYL CYANIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆N₂O₂
CH$EXACT_MASS: 162.04293
CH$SMILES: N#CCc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
CH$LINK: CAS 555-21-5
CH$LINK: INCHIKEY PXNJGLAVKOXITN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3060297

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$SPLASH: splash10-03xr-5900000000-37a4869a061935c99c44
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  27 1.14 11
  30 22.82 228
  37 1.32 13
  38 2.48 25
  39 8.51 85
  40 1.03 10
  46 4.1 41
  50 7.07 71
  51 5.1 51
  52 1.92 19
  61 2.07 21
  62 6.37 64
  63 18.52 185
  64 4.27 43
  65 3.87 39
  74 3.57 36
  75 3.35 34
  76 4.44 44
  77 14.03 140
  78 3.37 34
  86 1.36 14
  87 2.74 27
  88 5.31 53
  89 74.9 749
  90 13.58 136
  91 1.42 14
  92 0.87 9
  102 1.45 15
  103 2.36 24
  104 31.31 313
  105 3.12 31
  106 1.18 12
  114 2.94 29
  115 3.76 38
  116 85.75 858
  117 10.25 103
  118 0.96 10
  130 1.97 20
  131 1.34 13
  132 40.04 400
  133 4.53 45
  136 5.6 56
  146 20.41 204
  147 4.29 43
  162 99.99 999
  163 39.66 397
  164 3.75 38
//