ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002792
RECORD_TITLE: 5-CYCLOHEX-1-ENYL-5-ETHYL-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$NAME: 5-CYCLOHEX-1-ENYL-5-ETHYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆N₂O₃
CH$EXACT_MASS: 236.11609
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)C(C1)=CCCC1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY WTYGAUXICFETTC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022865

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$SPLASH: splash10-0a4l-9430000000-06804ad81698d15c83f7
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  48 1.6 16
  49 2.8 28
  50 5.3 53
  51 1.38 14
  52 9.3 93
  53 14 140
  54 7 70
  55 0.34 3
  56 11 110
  57 24 240
  58 3.3 33
  59 0.28 3
  60 1.7 17
  61 1.1 11
  62 1 10
  63 0.35 4
  64 2.3 23
  65 11.4 114
  66 6.4 64
  67 7.03 70
  68 12.3 123
  69 18.3 183
  70 14 140
  71 1.51 15
  72 2.3 23
  73 8.4 84
  74 4.3 43
  75 1.73 17
  76 4.3 43
  77 42.3 423
  78 14.9 149
  79 4.83 48
  80 21.3 213
  81 44.4 444
  82 10.8 108
  83 1.23 12
  84 4.3 43
  85 5.3 53
  86 2.1 21
  87 0.19 2
  89 2.4 24
  90 1.3 13
  91 24.5 245
  92 0.64 6
  93 16.8 168
  94 6.7 67
  95 12.3 123
  96 0.33 3
  97 10 100
  98 8.9 89
  99 3.3 33
  100 0.09 1
  101 0.1 1
  105 4.4 44
  106 1.5 15
  107 0.55 6
  108 2 20
  109 6 60
  110 1.8 18
  111 0.19 2
  112 1.8 18
  114 0.1 1
  115 0.4 4
  116 0.03 0
  117 1.8 18
  118 1.8 18
  119 3.8 38
  120 0.11 1
  121 8 80
  122 6.3 63
  123 4 40
  124 0.02 0
  125 3 30
  126 0.3 3
  127 0.4 4
  128 0.24 2
  129 3.8 38
  130 1.2 12
  131 2.3 23
  132 0.02 0
  133 0.3 3
  134 2 20
  135 4 40
  136 0.03 0
  137 2 20
  138 0.9 9
  139 1.8 18
  140 0.02 0
  141 42.4 424
  142 5.3 53
  143 4.9 49
  144 0.23 2
  145 4.1 41
  146 5.4 54
  147 14 140
  148 0.04 0
  149 5.5 55
  150 3.1 31
  151 0.1 1
  156 0.03 0
  157 10.5 105
  158 2 20
  159 0.9 9
  164 0.83 8
  165 2 20
  167 0.9 9
  181 1.1 11
  182 0.01 0
  183 1 10
  185 4.3 43
  186 1.3 13
  187 0.13 1
  189 1.8 18
  190 3.3 33
  191 3.4 34
  192 0.02 0
  193 2.4 24
  194 1.3 13
  195 1.9 19
  197 0.03 0
  198 0.3 3
  199 0.3 3
  205 2.3 23
  206 0.19 2
  207 99.99 999
  208 15.3 153
  209 3.1 31
  210 0.08 1
  211 4.1 41
  212 1.1 11
  213 1 10
  215 0.41 4
  216 2.8 28
  217 4 40
  218 5.5 55
  219 0.81 8
  220 4.1 41
  221 1 10
  235 4.1 41
  236 2.1 21
//