ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006050
RECORD_TITLE: 3,5,5-TRIMETHYLHEXYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: 3,5,5-TRIMETHYLHEXYL ACETATE
CH$NAME: ACETIC ACID 3,5,5-TRIMETHYLHEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CC(=O)OCCC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
CH$LINK: INCHIKEY DGKXDLCVQSQVBC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0041270

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-07or-9200000000-3d202993e8aba7821b1b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  29 1.28 13
  41 4.12 41
  42 8.39 84
  43 12.81 128
  55 17.06 171
  56 10.35 104
  57 69.16 692
  58 2.79 28
  61 30.16 302
  69 34.59 346
  70 99.99 999
  71 21.55 216
  72 1.08 11
  83 12.13 121
  84 4.04 40
  87 1.5 15
  88 1.56 16
  98 3.88 39
  102 1 10
  111 34.49 345
  112 2.7 27
  116 30.01 300
  117 1.97 20
  126 2.47 25
  129 2.53 25
  130 2.82 28
  131 3.83 38
//