MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002775
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002775
RECORD_TITLE: METHAMPYRONE; 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$NAME: METHAMPYRONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H16N3NaO4S
CH$EXACT_MASS: 333.07592
CH$SMILES: [Na]OS(=O)(=O)CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
CH$LINK: INCHIKEY
DJGAAPFSPWAYTJ-UHFFFAOYSA-M
CH$LINK: COMPTOX
DTXSID8020543
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: splash10-0a4i-9210000000-0afef355301fc17c2ab5
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
25 0.1 1
26 1.9 19
27 4.3 43
28 1.69 17
29 3.9 39
30 2 20
31 0.3 3
32 0.13 1
36 0.8 8
37 1.2 12
38 2.4 24
39 0.48 5
40 2.9 29
41 5.1 51
42 21.8 218
43 0.02 0
44 4.8 48
45 0.6 6
46 0.2 2
47 0.05 1
48 6.2 62
49 0.2 2
50 1.9 19
51 0.58 6
52 2.9 29
53 1.7 17
54 5.2 52
55 0.43 4
56 99.99 999
57 10.9 109
58 1.3 13
59 0.01 0
60 0.1 1
61 0.5 5
62 0.7 7
63 0.27 3
64 12.4 124
65 3.1 31
66 2.9 29
67 0.33 3
68 3.4 34
69 1.2 12
70 1.5 15
71 0.08 1
72 0.1 1
73 0.1 1
74 0.5 5
75 0.08 1
79 1.3 13
80 0.9 9
81 0.9 9
82 0.13 1
83 26.3 263
84 2.4 24
85 0.5 5
89 0.03 0
90 0.9 9
91 6.9 69
92 2 20
93 0.42 4
94 1.5 15
95 1.7 17
96 6.1 61
97 0.67 7
98 9.3 93
99 0.6 6
100 0.1 1
102 0.02 0
103 1.6 16
104 3.7 37
105 2.3 23
106 0.18 2
107 0.5 5
108 0.4 4
109 1.1 11
110 0.11 1
111 1.2 12
112 1.3 13
113 0.1 1
114 0.04 0
115 0.3 3
116 0.4 4
117 0.5 5
118 0.11 1
119 10 100
120 1.9 19
121 1.7 17
122 0.11 1
123 15 150
124 5.7 57
125 2.3 23
126 0.02 0
127 0.1 1
128 0.2 2
129 0.3 3
130 0.05 1
131 0.5 5
132 0.9 9
133 0.9 9
134 0.02 0
135 1.2 12
136 0.1 1
137 0.8 8
138 0.01 0
140 0.1 1
141 0.1 1
142 0.1 1
143 0.03 0
144 0.7 7
145 0.2 2
146 0.4 4
147 0.05 1
148 1 10
149 0.7 7
157 0.8 8
158 0.02 0
159 1 10
160 0.7 7
161 0.8 8
162 0.01 0
169 0.4 4
170 0.1 1
171 0.3 3
173 0.07 1
174 0.5 5
175 0.8 8
184 0.1 1
185 0.03 0
186 0.8 8
187 0.6 6
188 1 10
189 0.03 0
197 0.1 1
198 1.1 11
199 0.4 4
200 0.09 1
201 0.5 5
202 0.6 6
203 0.2 2
214 0.09 1
215 3.9 39
216 8.9 89
217 18.7 187
218 0.37 4
219 0.4 4
220 0.1 1
224 0.3 3
225 0.01 0
226 0.5 5
227 0.8 8
228 0.8 8
229 0.11 1
230 2.6 26
231 2 20
232 0.4 4
238 0.01 0
239 0.3 3
240 0.4 4
241 0.5 5
242 0.01 0
244 0.2 2
261 0.5 5
270 0.1 1
271 0.07 1
273 0.2 2
//