MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002176
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002176
RECORD_TITLE: TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID DIMETHYL ESTER; 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$NAME: TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12O4
CH$EXACT_MASS: 172.07356
CH$SMILES: COC(=O)CC=CCC(=O)OC
CH$IUPAC: InChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-4H,5-6H2,1-2H3/b4-3+
CH$LINK: INCHIKEY
CPSQPCGPYWRIPB-ONEGZZNKSA-N
AC$INSTRUMENT: JEOL JMS-01-SG
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: splash10-0a4l-9600000000-44e4fd3fc9889abd1c39
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
37 0.9 9
38 2.3 23
39 21.2 212
40 0.14 1
41 39.4 394
42 3.7 37
43 3.7 37
44 0.04 0
49 0.4 4
50 3 30
51 4.9 49
52 0.44 4
53 24 240
54 26.8 268
55 10.9 109
59 99.99 999
60 1.4 14
67 1.8 18
68 3.5 35
69 0.53 5
71 37.6 376
72 6.3 63
74 1.6 16
75 0.07 1
79 0.7 7
80 5.1 51
81 22.8 228
82 0.46 5
83 1.4 14
84 0.9 9
85 3.9 39
86 0.09 1
87 1.1 11
97 5.3 53
98 4.2 42
99 0.28 3
101 3.5 35
108 75.7 757
109 4.2 42
111 0.3 3
112 15.8 158
113 45.5 455
114 3.9 39
127 0.14 1
130 2.5 25
131 0.7 7
140 85.9 859
141 1.44 14
142 1.6 16
149 0.4 4
155 1.1 11
157 0.07 1
172 2.3 23
173 0.4 4
//