MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003091
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003091
RECORD_TITLE: DIOCTYL ADIPATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: DIOCTYL ADIPATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H42O4
CH$EXACT_MASS: 370.30831
CH$SMILES: CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
CH$LINK: INCHIKEY
NEHDRDVHPTWWFG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021606
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0adi-9400000000-b0ce84ba6259c7a9a71c
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
15 0.9 9
16 0.4 4
17 0.1 1
19 0.01 0
25 0.1 1
26 0.8 8
27 11.9 119
28 0.85 9
29 24.6 246
30 0.8 8
31 1.6 16
32 0.08 1
36 0.1 1
37 0.3 3
38 0.4 4
39 0.71 7
40 1.8 18
41 41.1 411
42 10.4 104
43 4.36 44
44 2.7 27
45 1.4 14
46 0.1 1
48 0.01 0
49 0.1 1
50 0.4 4
51 0.6 6
52 0.04 0
53 2.8 28
54 3.1 31
55 56.3 563
56 0.21 2
57 74.8 748
58 3.7 37
59 3.8 38
60 0.08 1
61 1 10
62 0.4 4
63 0.5 5
65 0.05 1
66 0.3 3
67 2.8 28
68 3.3 33
69 1.17 12
70 46.5 465
71 38.2 382
72 2.7 27
73 0.23 2
74 0.5 5
75 0.2 2
76 0.4 4
77 0.05 1
78 0.4 4
79 0.7 7
80 0.4 4
81 0.14 1
82 3.2 32
83 20 200
84 13.3 133
85 0.26 3
86 0.5 5
87 6.9 69
88 0.4 4
89 0.01 0
91 0.1 1
93 0.2 2
96 2 20
97 0.23 2
98 0.9 9
99 1.1 11
100 6.1 61
101 0.98 10
102 2.9 29
103 0.4 4
104 0.5 5
105 0.03 0
107 0.1 1
108 0.1 1
109 0.2 2
110 0.07 1
111 9.4 94
112 33.1 331
113 1.6 16
114 0.17 2
115 0.3 3
116 0.1 1
121 0.1 1
122 0.01 0
123 0.1 1
124 0.1 1
125 0.2 2
126 0.04 0
127 1.2 12
128 5.1 51
129 99.99 999
130 0.72 7
131 1 10
132 0.1 1
139 0.1 1
140 0.01 0
141 0.1 1
142 2.5 25
143 0.8 8
144 0.02 0
145 0.3 3
146 2.6 26
147 13.7 137
148 0.01 0
149 2.6 26
150 0.2 2
154 0.2 2
155 0.02 0
156 0.1 1
157 0.9 9
158 0.2 2
160 0.01 0
161 0.1 1
167 0.2 2
169 0.1 1
172 0.02 0
173 0.1 1
183 0.2 2
185 0.3 3
186 0.01 0
199 1.4 14
200 0.2 2
201 0.1 1
205 0.01 0
211 0.2 2
212 2 20
213 0.3 3
214 0.06 1
215 0.1 1
223 0.2 2
225 0.3 3
228 0.01 0
241 10.9 109
242 1.7 17
243 0.2 2
258 0.07 1
259 5.4 54
260 0.8 8
261 0.1 1
272 0.02 0
279 0.2 2
284 0.2 2
313 0.4 4
327 0.01 0
341 0.2 2
370 0.1 1
//
system version 2.2.6-SNAPSHOT