ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006431
RECORD_TITLE: PROPYL 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$NAME: PROPYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCCC(=O)OCCC
CH$IUPAC: InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY IDHBLVYDNJDWNO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060782

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$SPLASH: splash10-06tf-9200000000-1ef6cb6d9a453a2b2d9a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  15 1.32 13
  26 1.77 18
  27 44.1 441
  29 38.97 390
  30 1.46 15
  31 4.65 47
  39 21.42 214
  41 81.99 820
  42 40.62 406
  43 99.34 993
  44 1.8 18
  45 3.37 34
  53 3.48 35
  54 2.41 24
  55 42.37 424
  56 8.8 88
  57 77.91 779
  58 3.39 34
  59 7.67 77
  60 74.58 746
  61 99.99 999
  62 2.21 22
  67 4.15 42
  68 1.28 13
  69 10.34 103
  70 3.38 34
  71 1.96 20
  73 40.87 409
  74 4.28 43
  75 1.47 15
  81 1.84 18
  82 2.73 27
  83 10.37 104
  84 5.55 56
  85 2.58 26
  87 15.46 155
  89 6.33 63
  97 4.71 47
  98 3.94 39
  101 12.36 124
  102 31.83 318
  103 5.78 58
  109 2.76 28
  115 15.91 159
  116 1.08 11
  125 1.99 20
  127 78.23 782
  128 5.93 59
  129 2.02 20
  143 2.3 23
  144 4.7 47
  145 79.4 794
  146 5.61 56
  157 1.43 14
//