MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003399
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
//
system version 2.2.8-SNAPSHOT