ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006434
RECORD_TITLE: ISOBUTYL OCTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ISOBUTYL OCTANOATE
CH$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$LINK: INCHIKEY CFQRBRGFNFRMBD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3063916

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0a4i-9200000000-dc7d7eb133eff7e0564e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  27 15.34 153
  29 30.11 301
  31 1.66 17
  39 11.45 115
  41 50.22 502
  42 11.09 111
  43 32.31 323
  45 1.23 12
  53 1.58 16
  54 1.26 13
  55 20.29 203
  56 88.84 888
  57 99.99 999
  58 3.91 39
  59 1.07 11
  60 19.77 198
  61 5.03 50
  67 2.03 20
  69 3.47 35
  70 1.38 14
  71 1.29 13
  73 12.1 121
  74 1.21 12
  82 1.03 10
  83 3.68 37
  84 4.15 42
  85 1.83 18
  87 4.4 44
  89 1.28 13
  97 1.27 13
  98 1.57 16
  101 5.7 57
  109 1.76 18
  115 1.73 17
  116 2.89 29
  127 57.47 575
  128 4.29 43
  144 5.3 53
  145 22.89 229
  146 1.69 17
//