ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007095
RECORD_TITLE: OCTYL 2-METHYLBUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: OCTYL 2-METHYLBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCCOC(=O)C(C)CC
CH$IUPAC: InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
CH$LINK: INCHIKEY BCOJVEMHTBSAOE-UHFFFAOYSA-N

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$SPLASH: splash10-0pbc-9200000000-deeb56bfe2fe67b6bd5a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  27 13.36 134
  29 32.74 327
  39 8.69 87
  41 49.74 497
  42 14.44 144
  43 34.96 350
  53 1.92 19
  54 2.18 22
  55 23.62 236
  56 28.4 284
  57 99.99 999
  58 3.4 34
  67 1.63 16
  68 3.3 33
  69 16.49 165
  70 30.63 306
  71 19.24 192
  72 1.15 12
  74 15.48 155
  75 2.72 27
  82 3.58 36
  83 18.14 181
  84 16.68 167
  85 35.97 360
  86 1.78 18
  87 3.55 36
  97 1.78 18
  102 2.97 30
  103 82.48 825
  104 4.26 43
  112 20.79 208
  113 1.7 17
  157 1.54 15
  186 1.28 13
//