ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002797
RECORD_TITLE: 5-(CYCLOHEX-1-ENYL)-1,5-DIMETHYL-BARBITURIC ACID; 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$NAME: 5-(CYCLOHEX-1-ENYL)-1,5-DIMETHYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆N₂O₃
CH$EXACT_MASS: 236.11609
CH$SMILES: O=C(N2)N(C)C(=O)C(C)(C(=O)2)C(C1)=CCCC1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
CH$LINK: INCHIKEY UYXAWHWODHRRMR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9023122

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$SPLASH: splash10-00gi-9420000000-001b8f1462933b4fb9c1
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  26 7.4 74
  27 28.4 284
  28 46.4 464
  29 0.91 9
  30 2.4 24
  31 1.3 13
  32 1.5 15
  36 0.11 1
  37 1.3 13
  38 2 20
  39 22.9 229
  40 0.62 6
  41 20.9 209
  42 6 60
  43 6.3 63
  44 0.52 5
  45 1.5 15
  50 4.2 42
  51 10.8 108
  52 0.09 1
  53 13.8 138
  54 4.5 45
  55 7.1 71
  56 0.06 1
  57 7 70
  58 5 50
  62 1.4 14
  63 0.38 4
  64 2 20
  65 12 120
  66 6.4 64
  67 1.38 14
  68 2.9 29
  69 1.8 18
  70 2.4 24
  71 0.24 2
  72 1 10
  73 1 10
  74 1.8 18
  75 0.18 2
  76 1.9 19
  77 21.4 214
  78 8 80
  79 4.14 41
  80 29.5 295
  81 56 560
  82 5.8 58
  83 0.52 5
  84 1.8 18
  85 1.9 19
  86 1.1 11
  87 0.04 0
  88 1 10
  89 2 20
  90 1.4 14
  91 1.92 19
  92 4.2 42
  93 14.7 147
  94 4.9 49
  95 0.38 4
  96 2.6 26
  97 1.4 14
  98 3.3 33
  99 0.15 2
  100 2.9 29
  101 1 10
  102 1.4 14
  103 0.29 3
  104 2.1 21
  105 4.8 48
  106 4 40
  107 0.05 1
  108 12.1 121
  109 2.1 21
  110 2 20
  111 0.01 0
  112 2.8 28
  113 2 20
  114 1.4 14
  115 0.14 1
  116 1.4 14
  117 2.2 22
  118 2.6 26
  119 0.24 2
  120 2 20
  121 5 50
  122 4 40
  123 0.79 8
  124 2.1 21
  125 1.4 14
  126 1.4 14
  127 0.12 1
  128 3.6 36
  129 2.4 24
  130 1.4 14
  131 0.14 1
  132 2.4 24
  133 2.2 22
  134 3.1 31
  135 0.04 0
  136 8.1 81
  137 4 40
  138 1.4 14
  139 0.08 1
  140 1.8 18
  141 2 20
  142 1 10
  143 0.14 1
  144 1 10
  145 1 10
  146 2 20
  147 0.45 5
  148 1.7 17
  149 2 20
  150 3.4 34
  151 0.44 4
  152 1.5 15
  153 1.2 12
  154 0.4 4
  155 2.78 28
  156 8.8 88
  157 29.8 298
  158 2.8 28
  159 0.1 1
  162 1 10
  163 0.8 8
  164 4.8 48
  165 0.32 3
  166 1.2 12
  167 1.1 11
  176 0.4 4
  177 0.12 1
  178 3.8 38
  179 2 20
  180 1.2 12
  181 0.06 1
  189 1.1 11
  190 1.2 12
  191 1.4 14
  192 0.12 1
  193 3.4 34
  194 1.4 14
  195 0.4 4
  208 0.01 0
  216 0.9 9
  217 1 10
  218 1.1 11
  219 0.12 1
  220 1 10
  221 99.99 999
  222 13.1 131
  223 0.21 2
  224 1 10
  236 6.1 61
  237 2 20
  238 0.5 5
//