ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006918
RECORD_TITLE: 3,5,5-TRIMETHYLHEXYL PROPIONATE; 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$NAME: 3,5,5-TRIMETHYLHEXYL PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H24O2
CH$EXACT_MASS: 200.17763
CH$SMILES: CCC(=O)OCCC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-6-11(13)14-8-7-10(2)9-12(3,4)5/h10H,6-9H2,1-5H3
CH$LINK: INCHIKEY FJTRXKOPFZBNTF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70887108
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$SPLASH: splash10-0a4i-9100000000-7b4fc9210ff98e36a0d0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  27 9.39 94
  28 3.93 39
  29 35.23 352
  39 5.71 57
  40 1.22 12
  41 28.37 284
  42 11.06 111
  43 12.07 121
  53 1.75 18
  54 1.03 10
  55 23.96 240
  56 13.31 133
  57 99.99 999
  58 4.36 44
  67 1.21 12
  69 22.65 227
  70 37.32 373
  71 15.75 158
  74 2.35 24
  75 25.59 256
  83 9.76 98
  84 2.42 24
  98 1.93 19
  102 1.08 11
  111 12.56 126
  112 1.06 11
  115 28.83 288
  116 1.87 19
  126 1.34 13
//
