MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003866
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003866
RECORD_TITLE: CHLOROTHEN; 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$NAME: CHLOROTHEN
CH$NAME: N-((5-CHLORO-2-THIENYL)METHYL)-N',N'-DIMETHYL-N-(2-PYRIDYL)-1,2-ETHANEDIAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H18ClN3S
CH$EXACT_MASS: 295.09100
CH$SMILES: CN(C)CCN(Cc(c2)sc(Cl)c2)c(c1)nccc1
CH$IUPAC: InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3
CH$LINK: INCHIKEY
XAEXSWVTEJHRMH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5074848
AC$INSTRUMENT: Unknown
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: splash10-0a4i-9100000000-55c5514ebe1efa8ff06c
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
25 0.6 6
26 2.4 24
27 6.4 64
28 1.07 11
29 2.6 26
30 8 80
31 0.2 2
32 0.11 1
33 1.1 11
34 1.6 16
35 1 10
36 0.21 2
37 1 10
38 1.9 19
39 3.8 38
40 0.02 0
41 2.9 29
42 10.6 106
43 4 40
44 0.35 4
45 3.9 39
46 0.6 6
47 1 10
48 0.04 0
49 0.9 9
50 2.4 24
51 6.9 69
52 0.64 6
53 2.3 23
54 1 10
55 1.4 14
56 0.29 3
57 2.4 24
58 99.99 999
59 5 50
60 0.02 0
61 0.8 8
62 0.7 7
63 1.4 14
64 0.12 1
65 1.3 13
66 1.2 12
67 1.7 17
68 0.06 1
69 1.9 19
70 1.4 14
71 15.1 151
72 0.16 2
73 1.8 18
74 0.1 1
75 1.1 11
76 0.01 0
77 1.2 12
78 7.7 77
79 11.8 118
80 0.16 2
81 1.2 12
82 0.9 9
83 0.6 6
84 0.04 0
85 0.4 4
86 0.2 2
87 2 20
88 0.04 0
89 1.4 14
90 0.1 1
91 1 10
92 0.09 1
93 1.2 12
94 1 10
95 2.4 24
96 0.14 1
97 2.6 26
98 1 10
99 0.4 4
104 0.06 1
105 1.7 17
106 1.7 17
107 2.1 21
108 0.09 1
109 0.4 4
110 0.5 5
111 0.3 3
112 0.02 0
115 0.3 3
116 0.4 4
117 0.5 5
118 0.01 0
119 3.1 31
120 1 10
121 1.3 13
122 0.04 0
130 0.2 2
131 18.2 182
132 2.6 26
133 0.74 7
134 1.2 12
135 1.1 11
136 0.4 4
143 0.02 0
144 0.3 3
145 1 10
146 0.8 8
147 0.03 0
154 0.2 2
155 0.8 8
156 0.4 4
157 0.03 0
158 0.1 1
162 0.9 9
163 0.4 4
164 0.02 0
165 0.1 1
168 0.7 7
169 0.4 4
170 0.01 0
187 1.4 14
188 1.1 11
189 1.5 15
190 0.04 0
191 0.2 2
200 0.1 1
201 0.7 7
202 0.02 0
203 0.1 1
223 1 10
224 1.5 15
225 0.03 0
226 1 10
227 1.4 14
228 0.4 4
237 0.06 1
238 0.2 2
239 0.3 3
240 0.1 1
251 0.03 0
252 0.1 1
253 0.1 1
295 1.3 13
296 0.03 0
297 0.8 8
298 0.2 2
299 0.1 1
//