ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005311
RECORD_TITLE: OCTANOIC ACID BUTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: OCTANOIC ACID BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
CH$LINK: INCHIKEY PSXNDMJWRZYVTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0060432

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0a4l-9300000000-5e5c50a310e1dc15cdb1
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  27 13.04 130
  28 5.26 53
  29 31.59 316
  31 1.54 15
  39 7.13 71
  40 1.54 15
  41 38.67 387
  42 7.56 76
  43 22.85 229
  45 1.71 17
  53 1.75 18
  54 1.24 12
  55 18.81 188
  56 99.99 999
  57 62.62 626
  58 2.9 29
  59 1.32 13
  60 25.64 256
  61 10.69 107
  67 1.96 20
  69 3.8 38
  70 1.54 15
  71 1.19 12
  73 16.37 164
  74 2.09 21
  81 1 10
  82 1.45 15
  83 4.06 41
  84 2.9 29
  85 1.84 18
  87 5.51 55
  89 4.14 41
  97 1.79 18
  98 2.26 23
  101 10.04 100
  103 1.84 18
  109 1.53 15
  115 2.69 27
  116 10.99 110
  117 1.66 17
  125 1.28 13
  127 40.94 409
  128 3.93 39
  129 3.08 31
  143 5.64 56
  144 57.94 579
  145 5.34 53
  156 1.15 12
  200 1.75 18
//