MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003056
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003056
RECORD_TITLE: 1,1,3,3,4,4-HEXACHLOROBUT-1-ENE; 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$NAME: 1,1,3,3,4,4-HEXACHLOROBUT-1-ENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H2Cl6
CH$EXACT_MASS: 259.82877
CH$SMILES: ClC(Cl)=CC(Cl)(Cl)C(Cl)Cl
CH$IUPAC: InChI=1S/C4H2Cl6/c5-2(6)1-4(9,10)3(7)8/h1,3H
CH$LINK: INCHIKEY
ABMSWFCHXPNDHQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20345066
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: splash10-056r-3900000000-c4ad0598f8b6e8cdb648
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
24 1 10
25 3.4 34
26 2.2 22
27 0.17 2
35 9.6 96
36 23.8 238
37 15.3 153
38 1.02 10
39 1.3 13
47 12.2 122
48 6.6 66
49 2.71 27
50 34.1 341
51 3.5 35
55 4.4 44
56 0.08 1
57 3 30
58 0.7 7
59 1.7 17
60 1.93 19
61 14.7 147
62 6 60
63 1.3 13
67 0.18 2
68 1.3 13
69 3.9 39
70 0.8 8
71 0.03 0
72 6.1 61
73 8.3 83
74 2.9 29
75 0.32 3
76 0.5 5
77 11.7 117
78 11.7 117
79 0.41 4
81 2.7 27
82 3.6 36
83 13.7 137
84 0.34 3
85 32.2 322
86 12.2 122
87 9.1 91
94 0.41 4
95 12.2 122
96 9.6 96
97 8.1 81
107 1.22 12
108 1.2 12
109 8.1 81
110 0.8 8
111 0.02 0
112 0.7 7
117 10.7 107
118 2.7 27
119 5.77 58
120 15.2 152
121 33 330
122 8.5 85
123 0.06 1
124 1.5 15
125 1 10
130 5.3 53
132 0.49 5
134 1.7 17
143 9.5 95
145 8.3 83
147 0.25 3
153 3.4 34
154 4.9 49
155 88.2 882
156 0.92 9
157 83.2 832
158 4.7 47
159 26.5 265
160 0.13 1
161 2.9 29
172 4.4 44
174 2.9 29
176 0.04 0
177 79.7 797
178 2.4 24
179 99.99 999
180 0.31 3
181 49.2 492
182 1.5 15
183 10.7 107
184 0.03 0
185 0.8 8
189 13.8 138
190 37.3 373
191 1.86 19
192 47.5 475
193 10.2 102
194 23.4 234
195 0.25 3
196 4.6 46
225 20.3 203
226 1.2 12
227 3.39 34
228 1.3 13
229 20.9 209
230 1 10
231 0.71 7
232 0.3 3
233 1 10
260 2.4 24
262 0.39 4
264 3.4 34
266 1.3 13
268 0.3 3
//
system version 2.2.8-SNAPSHOT