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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006528

OCTYL ISOPENTANOATE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006528
RECORD_TITLE: OCTYL ISOPENTANOATE; 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$NAME: OCTYL ISOPENTANOATE
CH$NAME: OCTYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H26O2
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
CH$LINK: INCHIKEY FUBGRVHGQADOJI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9064847

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$SPLASH: splash10-0a4l-9100000000-104043ea732fc20d17fb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  27 19.18 192
  29 36.59 366
  31 1.21 12
  39 14.9 149
  41 72.89 729
  42 25.3 253
  43 62.22 622
  44 1.66 17
  45 1.93 19
  53 2.92 29
  54 3.13 31
  55 36.83 368
  56 41.66 417
  57 99.99 999
  58 3.7 37
  59 3.58 36
  60 12.05 121
  61 19.68 197
  67 2.79 28
  68 8.35 84
  69 25.39 254
  70 44.4 444
  71 25.86 259
  72 1.27 13
  82 9.24 92
  83 31.55 316
  84 32.7 327
  85 75.41 754
  86 3.4 34
  87 12.87 129
  97 2.6 26
  101 1.21 12
  102 6.37 64
  103 83.85 839
  104 3.85 39
  112 33.71 337
  113 2.81 28
  115 1.03 10
  157 1.36 14
  158 1.01 10
//

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