MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011862
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011862
RECORD_TITLE: 5-METHYL-2,3-DIMETHOXYCARBONYL-5,6-DIHYDROPYRROLO(1,2-D)(1,2,4)TRIAZOCIN-6-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIKI O, FAC, TECHNOLOGY, OSAKA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 5-METHYL-2,3-DIMETHOXYCARBONYL-5,6-DIHYDROPYRROLO(1,2-D)(1,2,4)TRIAZOCIN-6-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H13N3O5
CH$EXACT_MASS: 291.08552
CH$SMILES: COC(=O)c(c1)c(C(=O)OC)nn(C)c(=O)n(c2)c(cc2)1
CH$IUPAC: InChI=1S/C13H13N3O5/c1-15-13(19)16-6-4-5-8(16)7-9(11(17)20-2)10(14-15)12(18)21-3/h4-7H,1-3H3/b9-7+,14-10+
CH$LINK: INCHIKEY
ZSTBUXXHIKVPIZ-IESVIYHPSA-N
AC$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: splash10-0a5c-9860000000-558e64b7f7f493b48495
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
50 14.4 144
51 30.8 308
52 19.1 191
53 14.2 142
54 4.9 49
55 6 60
56 23.4 234
57 11.1 111
58 4.4 44
59 99.99 999
60 3 30
61 6.3 63
62 28.9 289
63 42.7 427
64 20.3 203
65 14.9 149
66 10.3 103
67 5.7 57
68 2.8 28
69 3.5 35
70 1.3 13
71 1.9 19
72 6.2 62
73 2.1 21
74 7.1 71
75 15.1 151
76 18.2 182
77 22.9 229
78 16.3 163
79 9.4 94
80 10.7 107
81 2.4 24
82 1.9 19
83 1.6 16
84 1 10
85 1.2 12
86 1.1 11
87 3 30
88 10.4 104
89 25.3 253
90 28.3 283
91 10.6 106
92 8.2 82
93 4 40
94 4.9 49
95 1.9 19
96 1 10
99 1 10
100 1.3 13
101 1.8 18
102 15.2 152
103 29.5 295
104 27.3 273
105 8.7 87
106 7.7 77
107 3 30
108 1.1 11
109 1 10
111 1.1 11
115 4.1 41
116 26.2 262
117 25.1 251
118 15.6 156
119 18.9 189
120 4.4 44
121 1.2 12
129 11.1 111
130 13.3 133
131 19.2 192
132 13.3 133
133 5.2 52
134 2 20
135 4.6 46
143 1.3 13
144 33.6 336
145 14 140
146 28.3 283
147 9.7 97
148 4.5 45
149 10 100
150 1.1 11
157 1.7 17
158 5.4 54
159 11.6 116
160 14.4 144
161 4.3 43
162 6.1 61
163 1.4 14
171 1.9 19
172 11.3 113
173 11.4 114
174 14.4 144
175 11.3 113
176 8.1 81
177 18.9 189
178 2.5 25
182 1.5 15
186 2.8 28
187 1.7 17
188 5 50
189 10.8 108
190 12.4 124
191 2.9 29
192 17.9 179
193 2.1 21
200 37.2 372
201 9 90
202 2.9 29
203 4.3 43
204 17.5 175
205 7 70
206 49.6 496
207 6.5 65
214 1.1 11
216 3.2 32
217 4.3 43
218 3.6 36
219 1.1 11
220 29.7 297
221 4.4 44
230 15.8 158
231 59.8 598
232 34.4 344
233 6.1 61
234 1.7 17
235 1.5 15
247 1.3 13
248 2.5 25
260 10 100
261 1.9 19
263 6.3 63
264 1.1 11
276 1.1 11
290 2 20
291 65.4 654
292 10.5 105
293 1.7 17
//