ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005295
RECORD_TITLE: DIETHYL FUMARATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: DIETHYL FUMARATE
CH$NAME: FUMARIC ACID DIETHYL ESTER
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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-004i-9600000000-aced4161cb1aea6be0e9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  15 3.76 38
  26 13.44 134
  27 26.9 269
  28 4.74 47
  29 44.33 443
  30 1.07 11
  31 1.72 17
  42 1.08 11
  43 6.34 63
  44 1.07 11
  45 11.62 116
  53 9.89 99
  54 14.09 141
  55 18.83 188
  56 1.07 11
  71 10.76 108
  72 2.47 25
  81 5.7 57
  82 8.92 89
  98 1.83 18
  99 50.19 502
  100 9.89 99
  117 3.66 37
  125 2.04 20
  126 32.06 321
  127 99.99 999
  128 11.08 111
  129 1.07 11
  143 5.59 56
  145 3.23 32
//