MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006114

3,5,5-TRIMETHYLHEXYL ACETATE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006114
RECORD_TITLE: 3,5,5-TRIMETHYLHEXYL ACETATE; CI-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

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CH$NAME: 3,5,5-TRIMETHYLHEXYL ACETATE
CH$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

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AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

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PK$SPLASH: splash10-00di-9000000000-e44fd13e95187e54d879
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69 21.51 215
  71 37.56 376
  72 99.99 999
  73 4.8 48
  83 5.6 56
  84 1.12 11
  85 1.04 10
  101 1.94 19
  128 1.04 10
  187 1.43 14
//