ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000211
RECORD_TITLE: PARA TOLUNITRILE; 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$NAME: PARA TOLUNITRILE
CH$NAME: 1-METHYL-4-CYANOBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₇N
CH$EXACT_MASS: 117.05785
CH$SMILES: N#Cc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
CH$LINK: INCHIKEY VCZNNAKNUVJVGX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6026169

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$SPLASH: splash10-014i-9800000000-1f738088d9fd52d483d9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  27 2.89 29
  37 1.97 20
  38 3.15 32
  39 10.64 106
  41 1.77 18
  43 1.51 15
  50 5.25 53
  51 5.91 59
  52 1.51 15
  55 1.12 11
  57 1.18 12
  61 2.63 26
  62 5.38 54
  63 13.66 137
  64 5.98 60
  65 3.15 32
  74 1.31 13
  75 3.22 32
  76 2.36 24
  77 1.25 13
  86 1.12 11
  87 1.71 17
  88 2.82 28
  89 34.34 343
  90 61 610
  91 7.88 79
  114 1.31 13
  115 1.77 18
  116 71.18 712
  117 99.99 999
  118 8.86 89
//