ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004276
RECORD_TITLE: 3-TOLYL ISOCYANATE; 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$NAME: 3-TOLYL ISOCYANATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7NO
CH$EXACT_MASS: 133.05276
CH$SMILES: O=C=Nc(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
CH$LINK: CAS 621-29-4
CH$LINK: INCHIKEY CPPGZWWUPFWALU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060732
AC$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: splash10-001i-6900000000-0f4e6950922482613cd9
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  26 1.73 17
  27 5.67 57
  28 4.33 43
  37 3.15 32
  38 5.67 57
  39 14.72 147
  41 3.15 32
  44 10 100
  50 7.64 76
  51 11.97 120
  52 9.06 91
  53 2.99 30
  62 3.23 32
  63 7.72 77
  64 4.33 43
  65 6.93 69
  75 3.07 31
  76 5.12 51
  77 17.87 179
  78 24.88 249
  79 7.72 77
  80 1.65 17
  89 3.54 35
  90 3.39 34
  91 19.53 195
  92 1.5 15
  103 3.07 31
  104 60.55 606
  105 22.6 226
  106 15.51 155
  107 13.39 134
  132 36.69 367
  133 99.99 999
  134 8.19 82
//
