ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001791
RECORD_TITLE: ISOBUTYL 3-CYANOBENZOATE; 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$NAME: ISOBUTYL 3-CYANOBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.09463
CH$SMILES: N#Cc(c1)cc(cc1)C(=O)OCC(C)C
CH$IUPAC: InChI=1S/C12H13NO2/c1-9(2)8-15-12(14)11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3
CH$LINK: INCHIKEY WYLBZEVZADZBKE-UHFFFAOYSA-N

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$SPLASH: splash10-053r-7900000000-e206beb3bd4fa27fd6ff
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39 4.34 43
  40 1.31 13
  41 14.46 145
  42 3.81 38
  43 8.68 87
  50 2.63 26
  51 4.54 45
  55 2.96 30
  56 77.32 773
  57 5.59 56
  73 2.1 21
  74 1.12 11
  75 6.64 66
  76 4.4 44
  101 1 10
  102 29.52 295
  103 5.65 57
  104 1.12 11
  130 99.99 999
  131 9.2 92
  148 17.82 178
  149 1.91 19
  160 1.12 11
  161 1 10
//