ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008999
RECORD_TITLE: DIETHYL FUMARATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
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$LINK: CAS 623-91-6
CH$LINK: INCHIKEY IEPRKVQEAMIZSS-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID7027253

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-004i-9500000000-eca24e878a62598f55c6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  15 2.11 21
  26 12.47 125
  27 25.93 259
  29 37.66 377
  30 1.47 15
  31 1.75 18
  42 1.31 13
  43 6.87 69
  45 11.73 117
  53 12.97 130
  54 17.05 171
  55 22.47 225
  56 1.02 10
  71 12.94 129
  72 2.42 24
  81 6.3 63
  82 13.97 140
  98 2.14 21
  99 59.75 598
  100 11.5 115
  117 3.3 33
  125 1.88 19
  126 27.37 274
  127 99.99 999
  128 9.7 97
  143 3.61 36
  145 2.27 23
//