ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006436
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL OCTANOATE
CH$NAME: ISOPENTYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
CH$LINK: INCHIKEY XKWSWANXMRXDES-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7062114

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$SPLASH: splash10-00di-9100000000-6cbd60a7151403d7df2e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  27 7.98 80
  29 11.17 112
  39 4.99 50
  41 22.05 221
  42 9.09 91
  43 41.49 415
  44 1.08 11
  45 1.05 11
  53 1.06 11
  55 23.83 238
  56 2.83 28
  57 22.75 228
  60 3.7 37
  61 1.05 11
  67 1.07 11
  69 4.37 44
  70 99.99 999
  71 27.59 276
  72 1.17 12
  73 3.72 37
  83 1.38 14
  84 1.43 14
  87 1.35 14
  101 2.2 22
  115 1.68 17
  127 19.24 192
  128 1.44 14
  144 1.55 16
  145 7.28 73
  171 1.2 12
//