ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006989
RECORD_TITLE: ISOBUTYL HEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: ISOBUTYL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: INCHIKEY UXUPPWPIGVTVQI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0059322

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$SPLASH: splash10-0a4m-9000000000-2cad1057395421f637d5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  27 18.77 188
  29 27.55 276
  31 1.78 18
  39 13.41 134
  41 43.28 433
  42 11.7 117
  43 55.31 553
  44 1.32 13
  45 1.46 15
  53 1.74 17
  55 12.62 126
  56 76.41 764
  57 47.17 472
  58 1.89 19
  60 18.43 184
  61 2.95 30
  69 2.9 29
  70 4.49 45
  71 27.22 272
  72 1.36 14
  73 11.98 120
  74 1.4 14
  86 1.09 11
  87 6.02 60
  89 1.06 11
  99 99.99 999
  100 7.34 73
  116 6.92 69
  117 29.24 292
  118 1.73 17
  129 1.61 16
  142 1.09 11
//