ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006400
RECORD_TITLE: OCTYL BUTYRATE; 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$NAME: OCTYL BUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCCOC(=O)CCC
CH$IUPAC: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
CH$LINK: INCHIKEY PWLNAUNEAKQYLH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9059387

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$SPLASH: splash10-0596-9000000000-af458bf758cc1f14e6a1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  15 1.05 11
  26 1.1 11
  27 26.74 267
  28 7.76 78
  29 27.75 278
  31 1.67 17
  39 11.61 116
  40 2.52 25
  41 56.35 564
  42 24.34 243
  43 99.99 999
  44 3.77 38
  45 1.31 13
  53 1.9 19
  54 2.88 29
  55 32.18 322
  56 36.86 369
  57 29.37 294
  58 1.68 17
  60 5.82 58
  61 2.96 30
  67 2.28 23
  68 5.67 57
  69 22.75 228
  70 40.69 407
  71 86.44 864
  72 2.86 29
  73 3.1 31
  82 5.16 52
  83 24.8 248
  84 21.92 219
  85 1.48 15
  88 5.14 51
  89 63.64 636
  90 2.67 27
  97 2.35 24
  101 1.74 17
  112 19.35 194
  113 1.18 12
  129 1.05 11
//