ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000261
RECORD_TITLE: 3,3-DIMETHYL-2-BUTANONE; 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$NAME: 3,3-DIMETHYL-2-BUTANONE
CH$NAME: PINACOLONE
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 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-9000000000-4448e3d90094a8314427
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  14 1 10
  15 8.6 86
  26 1.1 11
  27 0.89 9
  28 1.9 19
  29 41.4 414
  38 1.4 14
  39 1.47 15
  40 2.1 21
  41 42.7 427
  42 3.8 38
  43 3.69 37
  50 1 10
  51 1.1 11
  53 1.2 12
  55 0.38 4
  56 7.4 74
  57 99.99 999
  58 4.6 46
  67 0.1 1
  85 3.8 38
  100 20 200
  101 1.8 18
//
