ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000999
RECORD_TITLE: PARA-CYANOBENZOIC ACID ISOBUTYL ESTER; 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$NAME: PARA-CYANOBENZOIC ACID ISOBUTYL ESTER
CH$NAME: ISOBUTYL PARA-CYANOBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.09463
CH$SMILES: N#Cc(c1)ccc(c1)C(=O)OCC(C)C
CH$IUPAC: InChI=1S/C12H13NO2/c1-9(2)8-15-12(14)11-5-3-10(7-13)4-6-11/h3-6,9H,8H2,1-2H3
CH$LINK: INCHIKEY RYFXHNFLVQQUPO-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$SPLASH: splash10-053r-8900000000-d71280c8ff88dd9363fd
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  27 4.36 44
  28 1.06 11
  29 4.79 48
  31 1.06 11
  39 4.31 43
  41 13.15 132
  42 2.45 25
  43 6.33 63
  50 3.19 32
  51 5.32 53
  52 1.06 11
  55 2.77 28
  56 80.95 810
  57 6.28 63
  73 2.24 22
  74 1.17 12
  75 8.04 80
  76 5.38 54
  101 1.01 10
  102 34.59 346
  103 5.85 59
  104 1.33 13
  130 99.99 999
  131 9.58 96
  135 1.06 11
  148 10.22 102
  149 1.54 15
//