ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005170
RECORD_TITLE: OCTYL ACETATE; 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$NAME: OCTYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCCCOC(C)=O
CH$IUPAC: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
CH$LINK: COMPTOX DTXSID8044202
CH$LINK: INCHIKEY YLYBTZIQSIBWLI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8164

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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-06zc-9000000000-06f9431c8788ad124bc0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  28 1.77 18
  29 2.2 22
  41 9.58 96
  42 27.24 272
  43 81.2 812
  44 2.2 22
  54 3.2 32
  55 43.81 438
  56 89.09 891
  57 26.64 266
  58 6.55 66
  59 1.65 17
  61 76.8 768
  62 1.93 19
  67 2.75 28
  68 19.68 197
  69 56.1 561
  70 99.99 999
  71 15.37 154
  73 12.25 123
  81 1.28 13
  82 18.85 189
  83 66 660
  84 82.76 828
  85 5.96 60
  87 2.29 23
  97 7.24 72
  98 5.77 58
  100 1.42 14
  101 3.76 38
  102 1.33 13
  110 1.51 15
  111 2.93 29
  112 53.86 539
  113 5 50
  116 9.08 91
  123 1.1 11
  172 0.32 3
//