ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006561
RECORD_TITLE: 3,5,5-TRIMETHYLHEXANOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 3,5,5-TRIMETHYLHEXANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H20O
CH$EXACT_MASS: 144.15142
CH$SMILES: OCCC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
CH$LINK: INCHIKEY BODRLKRKPXBDBN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7029661
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$SPLASH: splash10-0a4i-9000000000-32d5af9fae2189a99b78
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  27 8.84 88
  28 1.27 13
  29 16.41 164
  31 13.09 131
  39 9.38 94
  40 1.71 17
  41 40.08 401
  42 6.13 61
  43 18.81 188
  44 1.08 11
  45 1.43 14
  53 2 20
  55 21.24 212
  56 36.58 366
  57 99.99 999
  58 3.23 32
  67 1.12 11
  69 28.05 281
  70 10.05 101
  71 6.75 68
  83 6.66 67
  85 2.29 23
  86 1.94 19
  87 10.83 108
  111 5.82 58
  129 7.48 75
//
