MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008071
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008071
RECORD_TITLE: ADIPIC ACID DIALLYL ESTER; 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$NAME: ADIPIC ACID DIALLYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H18O4
CH$EXACT_MASS: 226.12051
CH$SMILES: C=CCOC(=O)CCCCC(=O)OCC=C
CH$IUPAC: InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2
CH$LINK: INCHIKEY
FPODCVUTIPDRTE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0062763
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03xu-6900000000-63cd0ef41425aa54875d
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
29 1.46 15
39 3.65 37
40 1.02 10
41 77.81 778
42 3.5 35
43 10.37 104
54 3.21 32
55 21.61 216
56 5.99 60
57 5.99 60
58 2.48 25
59 4.38 44
60 1.02 10
67 3.94 39
68 2.04 20
69 3.94 39
70 1.02 10
71 1.75 18
73 1.61 16
79 1.9 19
80 4.96 50
81 16.35 164
82 2.48 25
83 16.93 169
84 13.72 137
85 6.72 67
87 3.5 35
94 1.31 13
95 6.13 61
96 1.9 19
97 1.46 15
98 3.07 31
99 10.22 102
100 12.7 127
101 20.88 209
102 1.75 18
109 3.5 35
110 1.17 12
111 99.99 999
112 30.66 307
113 7.88 79
114 1.17 12
122 1.17 12
123 2.48 25
127 13.29 133
128 1.61 16
129 24.96 250
130 1.9 19
139 1.17 12
140 8.91 89
141 10.51 105
142 4.82 48
143 3.36 34
150 1.75 18
153 18.39 184
154 2.19 22
156 2.48 25
167 1.02 10
168 5.99 60
169 65.84 658
170 7.01 70
171 1.46 15
185 8.91 89
186 1.31 13
226 2.04 20
//