ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003399
RECORD_TITLE: DIBUTYL 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$NAME: DIBUTYL FUMARATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀O₄
CH$EXACT_MASS: 228.13616
CH$SMILES: CCCCOC(=O)C=CC(=O)OCCCC
CH$IUPAC: InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
CH$LINK: INCHIKEY JBSLOWBPDRZSMB-BQYQJAHWSA-N
CH$LINK: COMPTOX DTXSID7021865

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$SPLASH: splash10-0avi-9700000000-f6c971d16983af3ec415
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43 9.9 99
  45 2.6 26
  53 19.5 195
  54 23.5 235
  55 89.5 895
  56 77.4 774
  57 2.7 27
  71 0.7 7
  72 2.4 24
  74 2.3 23
  81 9 90
  82 1.42 14
  97 2.3 23
  98 2.3 23
  99 54.8 548
  100 1.9 19
  109 3.4 34
  117 99.99 999
  118 5.5 55
  126 0.28 3
  127 12.8 128
  128 2.1 21
  154 8.4 84
  155 9.76 98
  156 10.8 108
  157 2 20
  173 92.6 926
  174 0.71 7
  229 5.5 55
//