ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000210
RECORD_TITLE: META 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$NAME: META TOLUNITRILE
CH$NAME: 1-METHYL-3-CYANOBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₇N
CH$EXACT_MASS: 117.05785
CH$SMILES: N#Cc(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
CH$LINK: INCHIKEY BOHCMQZJWOGWTA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6026167

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$SPLASH: splash10-014i-9700000000-3a250e178c62c1307b3c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  26 1.57 16
  27 5.49 55
  37 4.48 45
  38 7.84 78
  39 24.19 242
  40 2.58 26
  41 1.57 16
  50 8.29 83
  51 9.63 96
  52 3.36 34
  57.5 2.13 21
  58 1.34 13
  58.5 3.36 34
  61 3.36 34
  62 7.39 74
  63 16.91 169
  64 7.73 77
  65 4.03 40
  74 1.34 13
  75 3.36 34
  76 3.02 30
  77 1.57 16
  88 2.46 25
  89 23.4 234
  90 41.21 412
  91 5.26 53
  116 62.93 629
  117 99.99 999
  118 8.96 90
//