ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005312
RECORD_TITLE: OCTANOIC ACID ISOBUTYL 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$NAME: OCTANOIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H24O2
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
CH$LINK: COMPTOX DTXSID3063916
CH$LINK: INCHIKEY CFQRBRGFNFRMBD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:79582
AC$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: splash10-0a4i-9300000000-c43b65147276dc57d073
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  27 11.87 119
  28 4.14 41
  29 27.66 277
  31 1.74 17
  39 7.51 75
  40 1.8 18
  41 37.18 372
  42 7.78 78
  43 25.38 254
  45 1.25 13
  53 1.63 16
  54 1.14 11
  55 13.34 133
  56 99.83 998
  57 99.99 999
  58 4.46 45
  59 1.3 13
  60 20.42 204
  61 5.39 54
  67 2.12 21
  69 2.83 28
  70 1.25 13
  71 1.09 11
  73 9.86 99
  74 1.52 15
  82 1.47 15
  83 3.04 30
  84 3.21 32
  85 2.72 27
  86 1.2 12
  87 4.64 46
  89 1.58 16
  97 1.47 15
  98 2.34 23
  101 6.1 61
  109 2.12 21
  115 7.24 72
  116 7.24 72
  117 1.14 11
  125 1.09 11
  127 65.17 652
  128 6.21 62
  129 1.09 11
  144 8.57 86
  145 34.74 347
  146 3.15 32
  157 1 10
  170 1.57 16
  200 0.98 10
//
