ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004237
RECORD_TITLE: 3-METHYLGLUTARIC 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$NAME: 3-METHYLGLUTARIC ACID DIMETHYL ESTER
CH$NAME: 3-METHYLPENTANEDIOIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O4
CH$EXACT_MASS: 174.08921
CH$SMILES: COC(=O)CC(C)CC(=O)OC
CH$IUPAC: InChI=1S/C8H14O4/c1-6(4-7(9)11-2)5-8(10)12-3/h6H,4-5H2,1-3H3
CH$LINK: CAS 19013-37-7
CH$LINK: INCHIKEY YIJLMTNDXYVGPQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00334094
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$SPLASH: splash10-0hfx-6900000000-ca39d8fc94a9fe517675
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  38 5.4 54
  41 16.4 164
  42 19.1 191
  43 3.01 30
  53 3.4 34
  54 4.7 47
  55 41.7 417
  56 0.95 10
  58 1.3 13
  69 84.2 842
  70 3.4 34
  71 1.3 13
  72 5.4 54
  73 49.3 493
  82 32.8 328
  83 2.05 21
  84 1.3 13
  86 10.6 106
  95 3.4 34
  99 1.09 11
  100 2 20
  101 92.4 924
  102 4.1 41
  113 0.27 3
  114 99.99 999
  115 45.2 452
  116 3.4 34
  127 0.47 5
  142 37.6 376
  143 89 890
  144 5.4 54
//
