ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005296
RECORD_TITLE: DIBUTYL 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$NAME: DIBUTYL FUMARATE
CH$NAME: FUMARIC ACID DIBUTYL ESTER
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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0a4i-9600000000-62d2fc41017e38396f5a
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  15 1.42 14
  26 7.74 77
  27 26.4 264
  28 7.75 78
  29 41.9 419
  30 1.26 13
  31 2.37 24
  39 8.85 89
  40 1.58 16
  41 44.75 448
  42 2.69 27
  43 5.53 55
  44 1.11 11
  45 2.53 25
  53 6.48 65
  54 17.23 172
  55 17.07 171
  56 99.99 999
  57 59.53 595
  58 2.69 27
  71 5.85 59
  72 2.21 22
  73 1.26 13
  81 8.54 85
  82 13.91 139
  97 2.27 23
  98 2.06 21
  99 49.96 500
  100 17.39 174
  101 1.26 13
  109 2.53 25
  117 97.4 974
  118 4.32 43
  119 1.42 14
  126 1.9 19
  127 9.96 100
  128 1.58 16
  154 5.22 52
  155 96.92 969
  156 9.8 98
  157 1.74 17
  171 1.26 13
  172 1.11 11
  173 52.33 523
  174 4.9 49
//