ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003814
RECORD_TITLE: 5-ALLYL-5-PHENYL-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$NAME: 5-ALLYL-5-PHENYL-BARBITURIC ACID
CH$NAME: ALPHENAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₂N₂O₃
CH$EXACT_MASS: 244.08479
CH$SMILES: C=CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)
CH$LINK: INCHIKEY WOIGZSBYKGQJGL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60150919

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$SPLASH: splash10-0gb9-6960000000-529949b760d860546f3a
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  26 1.8 18
  27 6.4 64
  28 12 120
  29 0.14 1
  30 0.4 4
  32 1.4 14
  36 1.4 14
  37 0.08 1
  38 1.9 19
  39 19.6 196
  40 1.9 19
  41 0.49 5
  42 2.6 26
  43 3.4 34
  44 4.4 44
  45 0.03 0
  49 0.4 4
  50 6.1 61
  51 17.6 176
  52 0.49 5
  53 2.4 24
  54 0.8 8
  55 0.9 9
  56 0.09 1
  57 0.4 4
  58 0.9 9
  60 0.4 4
  61 0.09 1
  62 3.6 36
  63 11.4 114
  64 6.2 62
  65 0.44 4
  66 1 10
  67 0.8 8
  68 0.9 9
  69 0.01 0
  70 3.4 34
  71 0.2 2
  72 0.2 2
  73 0.04 0
  74 2 20
  75 3 30
  76 5.9 59
  77 2.49 25
  78 10.4 104
  79 1.6 16
  80 0.5 5
  81 0.02 0
  82 0.9 9
  83 0.4 4
  84 0.9 9
  85 0.14 1
  86 1.3 13
  87 1.8 18
  88 1.4 14
  89 1.26 13
  90 3.8 38
  91 9 90
  92 1.4 14
  93 0.06 1
  94 0.7 7
  95 0.5 5
  96 0.4 4
  97 0.06 1
  98 0.7 7
  99 0.6 6
  100 1 10
  101 0.16 2
  102 8.2 82
  103 8 80
  104 44 440
  105 0.76 8
  106 1.1 11
  107 0.3 3
  111 0.1 1
  112 0.02 0
  113 0.4 4
  114 0.9 9
  115 13.4 134
  116 0.38 4
  117 6.1 61
  118 3 30
  119 0.7 7
  121 0.02 0
  122 0.3 3
  123 0.4 4
  124 1.5 15
  125 0.04 0
  126 1.8 18
  127 8.7 87
  128 19.5 195
  129 1.74 17
  130 10.9 109
  131 2.4 24
  132 20.8 208
  133 1.21 12
  134 1.3 13
  135 0.4 4
  139 0.3 3
  140 0.04 0
  141 0.8 8
  142 1.8 18
  143 2.6 26
  144 0.45 5
  145 1.9 19
  146 1.6 16
  147 0.7 7
  148 0.02 0
  149 0.4 4
  152 0.4 4
  153 2.9 29
  154 0.26 3
  155 2.6 26
  156 5.3 53
  157 2.2 22
  158 0.07 1
  159 2 20
  160 11.9 119
  161 3.1 31
  162 0.06 1
  165 0.3 3
  166 0.4 4
  167 1.4 14
  168 0.07 1
  169 0.5 5
  170 0.6 6
  171 0.6 6
  172 1.01 10
  173 3.7 37
  174 1.8 18
  175 1.3 13
  176 0.06 1
  177 0.2 2
  182 0.4 4
  183 1.6 16
  184 0.03 0
  185 4 40
  186 6.3 63
  187 1.6 16
  188 0.04 0
  189 1 10
  198 0.1 1
  199 0.4 4
  200 0.13 1
  201 2.9 29
  202 1.2 12
  203 13.1 131
  204 0.43 4
  205 0.9 9
  209 0.3 3
  210 0.4 4
  211 0.01 0
  212 0.2 2
  213 0.3 3
  214 0.4 4
  215 99.99 999
  216 16.2 162
  217 2 20
  218 0.4 4
  225 0.04 0
  226 0.9 9
  227 7.2 72
  228 1.1 11
  229 1.16 12
  230 1.9 19
  231 0.4 4
  232 0.4 4
  243 0.49 5
  244 19.4 194
  245 3.4 34
  246 0.6 6
//