ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002623
RECORD_TITLE: 3,3-DIMETHYLGLUTARIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 3,3-DIMETHYLGLUTARIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₆O₄
CH$EXACT_MASS: 188.10486
CH$SMILES: COC(=O)CC(C)(C)CC(=O)OC
CH$IUPAC: InChI=1S/C9H16O4/c1-9(2,5-7(10)12-3)6-8(11)13-4/h5-6H2,1-4H3
CH$LINK: INCHIKEY NPEAPWIQJBAJIO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10172722

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-060r-9400000000-96c136a2cf1c2810d74f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41 3.1 31
  42 11.6 116
  44 3.2 32
  53 0.56 6
  55 43.4 434
  56 10.6 106
  59 29.8 298
  68 0.32 3
  69 14.5 145
  71 3.4 34
  73 99.99 999
  74 2.79 28
  81 5.8 58
  82 5.8 58
  83 60 600
  87 0.65 7
  96 6.7 67
  97 9.1 91
  109 9.4 94
  113 1.33 13
  114 7.7 77
  115 68.6 686
  116 4.4 44
  128 4.08 41
  129 12.9 129
  141 21.3 213
  156 15.8 158
  157 4.63 46
  158 3.2 32
//