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
//