ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008189
RECORD_TITLE: BENZYL CYANIDE; 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$NAME: BENZYL CYANIDE
CH$NAME: PHENYLACETONITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₇N
CH$EXACT_MASS: 117.05785
CH$SMILES: N#CCc(c1)cccc1
CH$IUPAC: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
CH$LINK: CAS 140-29-4
CH$LINK: INCHIKEY SUSQOBVLVYHIEX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021492

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$SPLASH: splash10-014i-9700000000-44dc07c52f713661d49d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  18 1.07 11
  26 2.14 21
  27 3.34 33
  28 3.04 30
  29 2.05 21
  31 3.52 35
  32 2.63 26
  37 2.39 24
  38 4.87 49
  39 9.68 97
  40 2.33 23
  41 1.12 11
  49 1.03 10
  50 8.98 90
  51 12.06 121
  52 2.88 29
  59 1.27 13
  61 2.74 27
  62 5.92 59
  63 12.73 127
  64 4.42 44
  65 4.44 44
  74 2.85 29
  75 2.47 25
  76 2.33 23
  77 6.18 62
  78 1.69 17
  86 1.22 12
  87 1.69 17
  88 2.37 24
  89 21.1 211
  90 36.73 367
  91 8.47 85
  116 34.61 346
  117 99.99 999
  118 9.23 92
//