ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007678
RECORD_TITLE: 3-METHYLBUTANOIC ACID CYCLOHEXYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 3-METHYLBUTANOIC ACID CYCLOHEXYL ESTER
CH$NAME: ISOVALERIC ACID CYCLOHEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₀O₂
CH$EXACT_MASS: 184.14633
CH$SMILES: CC(C)CC(=O)OC(C1)CCCC1
CH$IUPAC: InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
CH$LINK: INCHIKEY SQPOKBBCNZIWFI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1064796

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0a59-9000000000-0130395ebfc7332d085c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 1.1 11
  27 11.99 120
  29 18.18 182
  39 10.39 104
  41 37.86 379
  42 6.49 65
  43 18.78 188
  44 2.5 25
  53 4 40
  54 18.08 181
  55 56.84 568
  56 6.19 62
  57 99.99 999
  58 6.99 70
  59 2.5 25
  60 17.48 175
  61 9.09 91
  67 69.93 699
  68 4 40
  69 3.5 35
  71 3.6 36
  79 2.2 22
  81 10.09 101
  82 59.14 591
  83 33.97 340
  84 3.2 32
  85 64.74 647
  86 4 40
  87 9.69 97
  100 3.3 33
  101 2.7 27
  102 1.4 14
  103 8.09 81
  104 44.26 443
  105 2.6 26
//