ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005956
RECORD_TITLE: PINACOL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: PINACOL
CH$NAME: 2,3-DIMETHYL-2,3-BUTANEDIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₄O₂
CH$EXACT_MASS: 118.09938
CH$SMILES: CC(C)(O)C(C)(C)O
CH$IUPAC: InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
CH$LINK: INCHIKEY IVDFJHOHABJVEH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3058793

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

PK$SPLASH: splash10-0udi-7900000000-75f1d4851e61fcfd1044
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70 1.36 14
  71 1.37 14
  72 3.56 36
  83 43.43 434
  84 2.85 29
  85 52.59 526
  86 3.46 35
  101 99.99 999
  102 5.31 53
  103 17.46 175
  118 2.05 21
//