ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008057
RECORD_TITLE: PINACOLONE; EI-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$NAME: PINACOLONE
CH$NAME: 3,3-DIMETHYL-2-BUTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O
CH$EXACT_MASS: 100.08882
CH$SMILES: CC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
CH$LINK: INCHIKEY PJGSXYOJTGTZAV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021752

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0a4l-9100000000-e1b22ce378ee4d1522e7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  29 23.61 236
  41 37.5 375
  42 1.77 18
  43 16.79 168
  55 2.15 22
  56 5.93 59
  57 99.99 999
  58 4.29 43
  85 3.79 38
  100 21.59 216
  101 1.52 15
//