ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002113
RECORD_TITLE: MALONIC ACID DIMETHYL ESTER (1,1,1,7,7,7-D6); 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$NAME: MALONIC ACID DIMETHYL ESTER (1,1,1,7,7,7-D6)
CH$NAME: PROPANEDIOIC ACID DIMETHYL ESTER (1,1,1,7,7,7-D6)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₄
CH$EXACT_MASS: 132.04226
CH$SMILES: [2H]C([2H])([2H])OC(=O)CC(=O)OC([2H])([2H])[2H]
CH$IUPAC: InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3/i1D3,2D3
CH$LINK: INCHIKEY BEPAFCGSDWSTEL-WFGJKAKNSA-N

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$SPLASH: splash10-0ik9-9200000000-d60208b3cf3bfe73f67b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  18 47.09 471
  28 4.6 46
  29 3.32 33
  30 5.82 58
  32 12.74 127
  33 2.66 27
  41 2.77 28
  42 17.73 177
  43 2.22 22
  44 16.62 166
  45 1.55 16
  48 1.66 17
  50 4.99 50
  60 27.15 272
  61 2.66 27
  62 99.99 999
  63 2.94 29
  69 9.58 96
  78 34.35 344
  79 1.27 13
  102 1.94 19
  103 3.05 31
  104 77.84 778
  105 3.88 39
  110 1 10
  120 1.39 14
  138 3.05 31
//