ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005314
RECORD_TITLE: OCTANOIC ACID ISOPENTYL 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$NAME: OCTANOIC ACID ISOPENTYL ESTER
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-00di-9100000000-2e391c2db5cea0812e66
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  27 6.17 62
  28 2.2 22
  29 10.78 108
  39 3.31 33
  41 16 160
  42 7.19 72
  43 34.55 346
  44 1.24 12
  45 1.1 11
  53 1.05 11
  55 17.3 173
  56 2.45 25
  57 20.89 209
  58 1.05 11
  60 3.69 37
  61 1.15 12
  67 1.15 12
  69 3.59 36
  70 99.99 999
  71 25.06 251
  72 1.44 14
  73 3.03 30
  83 1.33 13
  84 1.34 13
  87 1.44 14
  98 1.01 10
  101 1.96 20
  109 1 10
  115 1.72 17
  127 19.45 195
  128 1.82 18
  130 1.82 18
  144 2.64 26
  145 7.28 73
  171 1.29 13
  214 0.67 7
//