ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003398
RECORD_TITLE: DIETHYL FUMARATE; 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$NAME: DIETHYL FUMARATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₂O₄
CH$EXACT_MASS: 172.07356
CH$SMILES: CCOC(=O)C=CC(=O)OCC
CH$IUPAC: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
CH$LINK: INCHIKEY IEPRKVQEAMIZSS-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID7027253

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0fba-8900000000-53848d4e5cb7a994981f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43 14.5 145
  45 14.1 141
  53 31.5 315
  54 55.4 554
  55 2.2 22
  71 14 140
  72 2.2 22
  81 0.48 5
  82 19.4 194
  98 2.7 27
  99 82.5 825
  100 1.41 14
  117 4.3 43
  125 3.6 36
  126 50.4 504
  127 99.99 999
  128 14.7 147
  129 1.7 17
  143 9.5 95
  145 1.26 13
  173 52.2 522
  174 3.3 33
//