ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001693
RECORD_TITLE: PINACOLIN; 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$NAME: PINACOLIN
CH$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$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0a4l-9000000000-41d85a09d1c545d1c0e5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  15 4.51 45
  27 4.89 49
  28 2.41 24
  29 41.95 420
  39 8.12 81
  40 1.2 12
  41 56.32 563
  42 3.46 35
  43 32.63 326
  55 3.68 37
  56 6.62 66
  57 99.99 999
  58 4.36 44
  67 1 10
  69 1 10
  85 4.59 46
  100 16.77 168
  101 1.35 14
//