ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005300
RECORD_TITLE: ISOBUTYL ISOVALERATE; 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$NAME: ISOBUTYL ISOVALERATE
CH$NAME: 3-METHYLBUTANOIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.13068
CH$SMILES: CC(C)COC(=O)CC(C)C
CH$IUPAC: InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
CH$LINK: INCHIKEY KEBDNKNVCHQIJU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060431

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$SPLASH: splash10-0a4r-9000000000-1e5622a34261a1d42c75
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 1.6 16
  27 11.43 114
  28 2.99 30
  29 24.36 244
  31 1.6 16
  39 10.18 102
  40 1.99 20
  41 35.64 356
  42 5.44 54
  43 12.08 121
  45 1.45 15
  55 4.44 44
  56 64.36 644
  57 88.45 885
  58 3.89 39
  59 2.65 27
  60 16.98 170
  61 4.09 41
  69 1.5 15
  73 2.8 28
  85 99.99 999
  86 5.89 59
  87 8.88 89
  101 1.35 14
  102 4.19 42
  103 25.16 252
  104 1.5 15
  115 4.64 46
  116 4.84 48
  128 2.09 21
  158 0.59 6
//