ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006437
RECORD_TITLE: HEXYL 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$NAME: HEXYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₈O₂
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCC(=O)OCCCCCC
CH$IUPAC: InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
CH$LINK: INCHIKEY PBGWNXWNCSSXCO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8047636

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$SPLASH: splash10-0a5c-9200000000-a5c27c1fbee9b7562189
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  27 20.14 201
  29 31.88 319
  31 1.28 13
  39 11.52 115
  41 57.88 579
  42 27.44 274
  43 99.99 999
  44 2.12 21
  45 1.83 18
  53 2.68 27
  54 3 30
  55 44.28 443
  56 58.58 586
  57 61.53 615
  58 2.38 24
  59 1.74 17
  60 16.63 166
  61 31.43 314
  67 3.53 35
  68 1.68 17
  69 23.09 231
  70 2.55 26
  71 1.78 18
  73 17.53 175
  74 1.64 16
  81 1.1 11
  82 2.18 22
  83 7.65 77
  84 82.51 825
  85 15.43 154
  87 5.07 51
  89 3.56 36
  97 2.42 24
  98 2.45 25
  101 8.46 85
  103 1.92 19
  109 1.69 17
  115 2.86 29
  125 1.06 11
  127 42.18 422
  128 3.1 31
  129 1.98 20
  144 7.06 71
  145 70.19 702
  146 5.02 50
//