ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001216
RECORD_TITLE: 2,5-DIACETOXY-2,5-DIMETHYL-3-HEXYNE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 2,5-DIACETOXY-2,5-DIMETHYL-3-HEXYNE
CH$NAME: 1,1,4,4-TETRAMETHYL-2-BUTYNYLENE DIACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈O₄
CH$EXACT_MASS: 226.12051
CH$SMILES: CC(=O)OC(C)(C)C#CC(C)(C)OC(C)=O
CH$IUPAC: InChI=1S/C12H18O4/c1-9(13)15-11(3,4)7-8-12(5,6)16-10(2)14/h1-6H3
CH$LINK: INCHIKEY JTSBDFUPOCMOBR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10325397

AC$INSTRUMENT: HITACHI RMU-6D
AC$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$SPLASH: splash10-0006-9600000000-a89708c4f97853614770
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  14 5 50
  18 4 40
  25 2 20
  26 1.4 14
  27 2.5 25
  30 1 10
  31 1.5 15
  39 0.75 8
  40 1.5 15
  41 16 160
  42 3 30
  43 99.99 999
  44 2 20
  45 1 10
  50 1 10
  51 0.35 4
  52 2.5 25
  53 11 110
  54 1 10
  55 0.15 2
  57 7.5 75
  61 1.5 15
  63 4.5 45
  64 0.2 2
  65 6 60
  66 4 40
  67 11 110
  68 1.8 18
  69 4 40
  76 4.5 45
  77 1.5 15
  78 0.6 6
  79 1 10
  80 27 270
  81 2 20
  82 1.85 19
  83 3 30
  92 8 80
  93 1 10
  94 0.3 3
  96 6 60
  97 1 10
  98 1 10
  99 4.4 44
  100 2 20
  105 1 10
  106 21 210
  107 0.3 3
  108 48 480
  109 5 50
  122 6 60
  123 2 20
  124 18 180
  125 2 20
  126 5 50
  139 0.15 2
  140 74 740
  141 6 60
  163 6 60
  182 1.6 16
  183 2 20
//