ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002773
RECORD_TITLE: 5-ALLYL-5-(1-METHYLBUTYL)-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$NAME: 5-ALLYL-5-(1-METHYLBUTYL)-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈N₂O₃
CH$EXACT_MASS: 238.13174
CH$SMILES: CCCC(C)C(CC=C)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY KQPKPCNLIDLUMF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6044145

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$SPLASH: splash10-0006-9400000000-7060c19b726fabf79a65
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  35 2.5 25
  36 14.1 141
  37 3.5 35
  38 0.59 6
  39 56.5 565
  40 11.1 111
  41 99.99 999
  42 2.95 30
  43 68.4 684
  44 17.1 171
  45 1.3 13
  49 0.08 1
  50 4.3 43
  51 8 80
  52 11.9 119
  53 2.68 27
  54 8.8 88
  55 41 410
  56 5.3 53
  57 0.03 0
  58 1 10
  59 0.1 1
  60 0.3 3
  61 0.01 0
  62 0.9 9
  63 1.3 13
  64 1.2 12
  65 0.05 1
  66 3.5 35
  67 12 120
  68 6.9 69
  69 0.92 9
  70 11.8 118
  71 8.6 86
  72 0.4 4
  73 0.02 0
  75 0.1 1
  76 0.7 7
  77 6.8 68
  78 0.49 5
  79 16 160
  80 7.5 75
  81 12.8 128
  82 0.49 5
  83 3.6 36
  84 1.2 12
  85 1 10
  86 0.08 1
  87 0.4 4
  89 0.3 3
  91 3.9 39
  92 0.12 1
  93 1.9 19
  94 2.4 24
  95 3.9 39
  96 1.43 14
  97 34.5 345
  98 6.9 69
  99 1 10
  100 0.03 0
  101 1.1 11
  103 0.3 3
  104 0.6 6
  105 0.08 1
  106 6.1 61
  107 2.3 23
  108 10.8 108
  109 0.08 1
  110 2.9 29
  111 1 10
  112 5 50
  113 0.06 1
  114 0.2 2
  115 0.8 8
  117 0.1 1
  118 0.02 0
  119 0.3 3
  120 0.8 8
  121 1.3 13
  122 0.14 1
  123 2.2 22
  124 29.9 299
  125 4.9 49
  126 0.21 2
  127 0.1 1
  128 1.2 12
  129 2.8 28
  130 0.01 0
  133 0.3 3
  134 0.3 3
  135 0.9 9
  136 0.11 1
  137 1.1 11
  138 1.3 13
  139 1.1 11
  140 0.23 2
  141 8.7 87
  142 1 10
  143 0.1 1
  148 0.01 0
  149 1.1 11
  150 1.3 13
  151 6.1 61
  152 0.29 3
  153 22 220
  154 3.1 31
  155 7.3 73
  156 0.05 1
  165 0.9 9
  166 0.6 6
  167 72.7 727
  168 7.91 79
  169 13 130
  170 1.5 15
  171 0.1 1
  178 0.01 0
  179 0.6 6
  181 5.1 51
  182 0.5 5
  183 0.01 0
  195 14.2 142
  196 5.1 51
  197 3.3 33
  198 0.09 1
  209 2 20
  210 1.5 15
  211 0.4 4
  217 0.01 0
  218 0.4 4
  219 0.9 9
  220 0.1 1
  223 0.01 0
  238 0.1 1
  239 0.2 2
//