ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002786
RECORD_TITLE: 5-ALLYL-5-(1-METHYLPROPYL)-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$NAME: 5-ALLYL-5-(1-METHYLPROPYL)-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₆N₂O₃
CH$EXACT_MASS: 224.11609
CH$SMILES: C=CCC(C(C)CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY BJVVMKUXKQHWJK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8023630

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$SPLASH: splash10-00kf-9400000000-724aeaec6df65c3e5931
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  34 0.9 9
  35 1.3 13
  36 9.4 94
  37 0.27 3
  38 4.5 45
  39 38.9 389
  40 8.9 89
  41 99.99 999
  42 9.3 93
  43 18.4 184
  44 23.9 239
  45 0.16 2
  50 3.7 37
  51 6.8 68
  52 7.9 79
  53 1.91 19
  54 6.8 68
  55 16.1 161
  56 11.7 117
  57 1.89 19
  58 1.9 19
  59 0.3 3
  60 0.1 1
  61 0.07 1
  63 1.6 16
  64 1.3 13
  65 4.1 41
  66 0.32 3
  67 8.9 89
  68 4.6 46
  69 5.9 59
  70 0.04 0
  71 2.3 23
  72 0.4 4
  73 1.4 14
  74 0.04 0
  75 2.1 21
  76 1.1 11
  77 6.7 67
  78 0.48 5
  79 15.4 154
  80 7.3 73
  81 13.4 134
  82 0.49 5
  83 3.9 39
  84 2 20
  85 1.4 14
  86 0.03 0
  91 2.9 29
  92 1.1 11
  93 2.5 25
  94 0.29 3
  95 3.9 39
  96 13.6 136
  97 28.3 283
  98 0.51 5
  99 0.9 9
  100 0.3 3
  103 0.2 2
  104 0.08 1
  105 1.3 13
  106 8.1 81
  107 2.9 29
  108 0.89 9
  109 9.8 98
  110 2.8 28
  111 1.9 19
  112 0.49 5
  113 1.1 11
  119 0.1 1
  120 1 10
  121 0.01 0
  122 1.3 13
  123 2.9 29
  124 3.9 39
  125 3.26 33
  126 5.8 58
  127 1.9 19
  128 0.3 3
  129 0.13 1
  130 1.9 19
  134 0.4 4
  135 1.1 11
  136 0.01 0
  137 0.9 9
  138 3.3 33
  139 1.3 13
  140 0.19 2
  141 5.9 59
  142 1.1 11
  143 0.8 8
  148 0.01 0
  149 1 10
  150 1.9 19
  151 5.6 56
  152 0.23 2
  153 18 180
  154 3.4 34
  155 3.5 35
  156 0.09 1
  165 1.9 19
  166 1.1 11
  167 83.5 835
  168 5.23 52
  169 7 70
  170 1.1 11
  181 2.2 22
  182 0.33 3
  183 5.1 51
  184 1 10
  185 0.9 9
  195 1.33 13
  196 2.1 21
  197 1 10
  207 1.1 11
  208 0.02 0
  209 0.9 9
  210 0.9 9
  211 0.2 2
  216 0.02 0
  217 0.6 6
  218 0.9 9
  219 1 10
  225 0.6 6
//