ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011861
RECORD_TITLE: 5-TERT-BUTYL-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$NAME: 5-TERT-BUTYL-2,3-DIMETHOXYCARBONYL-5,6-DIHYDROPYRROLO(1,2-D)(1,2,4)TRIAZOCIN-6-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₉N₃O₅
CH$EXACT_MASS: 333.13247
CH$SMILES: COC(=O)c(c1)c(C(=O)OC)nn(C(C)(C)C)c(=O)n(c2)c(cc2)1
CH$IUPAC: InChI=1S/C16H19N3O5/c1-16(2,3)19-15(22)18-8-6-7-10(18)9-11(13(20)23-4)12(17-19)14(21)24-5/h6-9H,1-5H3/b11-9+,17-12+
CH$LINK: INCHIKEY ZXJAGBZHYUDHNH-KAZNXQFFSA-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$SPLASH: splash10-0a4l-6961000000-40e623e1e0bf75c2e2f3
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  50 3.5 35
  51 5.7 57
  52 4.6 46
  53 6.9 69
  54 1.8 18
  55 9.8 98
  56 16.1 161
  57 99.99 999
  59 19 190
  61 1.1 11
  62 4.4 44
  63 6.4 64
  64 3.4 34
  65 3.1 31
  66 2.2 22
  67 2.3 23
  68 1.6 16
  69 1.4 14
  70 1.9 19
  71 1.1 11
  73 1 10
  74 1.7 17
  75 4.2 42
  76 6.7 67
  77 5.9 59
  78 4.7 47
  79 5.4 54
  80 6.6 66
  81 1.2 12
  82 1.5 15
  83 1 10
  84 7.2 72
  85 1.1 11
  88 1.7 17
  89 6 60
  90 6.7 67
  91 3 30
  92 2.6 26
  93 2.6 26
  94 2.2 22
  95 1.2 12
  102 11.2 112
  103 14.1 141
  104 11.8 118
  105 7.5 75
  106 2.9 29
  110 1.1 11
  112 1 10
  116 5.6 56
  117 7.3 73
  118 6.3 63
  119 4.8 48
  120 2 20
  121 2 20
  129 2.1 21
  130 8.5 85
  131 14.6 146
  132 10.1 101
  133 2.8 28
  134 2.7 27
  135 3.5 35
  137 1.4 14
  142 1.1 11
  143 1 10
  144 8.9 89
  145 8.9 89
  146 8.8 88
  147 2.4 24
  148 3.2 32
  149 3.7 37
  150 1.3 13
  158 4.3 43
  159 10.3 103
  160 7.7 77
  161 3.9 39
  162 10 100
  163 5.4 54
  164 1 10
  168 5.2 52
  169 2.5 25
  170 1 10
  171 1 10
  172 1.4 14
  173 2 20
  174 5.7 57
  175 4 40
  176 5.3 53
  177 5.8 58
  178 2.1 21
  179 1 10
  185 2.8 28
  186 25.1 251
  187 5.8 58
  188 3.3 33
  189 24.2 242
  190 16.6 166
  191 7.1 71
  192 35.7 357
  193 4 40
  194 1.2 12
  200 1.6 16
  202 7.6 76
  203 22.8 228
  204 10.2 102
  205 3.3 33
  206 1.2 12
  209 1.4 14
  214 1.4 14
  216 2 20
  217 15.1 151
  218 12.5 125
  219 3.9 39
  220 19.7 197
  221 3.5 35
  224 2.1 21
  232 14.3 143
  233 3 30
  234 2.4 24
  235 7.6 76
  236 1.5 15
  244 24.4 244
  245 16.3 163
  246 25.1 251
  247 3.4 34
  248 2.9 29
  249 3 30
  261 1.8 18
  275 2.4 24
  276 17.3 173
  277 40.8 408
  278 8.2 82
  317 2.4 24
  318 10.6 106
  319 2.5 25
  332 6.1 61
  333 23.6 236
  334 4 40
//