ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002785
RECORD_TITLE: 5-ETHYL-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$NAME: 5-ETHYL-5-PHENYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021122

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$SPLASH: splash10-0udi-5970000000-7bda34bd3bb88b5fd9fd
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  36 0.2 2
  37 0.4 4
  38 1.5 15
  39 1.03 10
  40 1.3 13
  41 2.1 21
  42 0.9 9
  43 0.29 3
  44 3.7 37
  50 4.5 45
  51 15.1 151
  52 0.04 0
  53 1.4 14
  54 0.6 6
  55 0.7 7
  56 0.06 1
  57 1.9 19
  58 11.4 114
  59 1.9 19
  61 0.05 1
  62 2.8 28
  63 9.1 91
  64 1.6 16
  65 0.05 1
  66 1.1 11
  67 0.1 1
  69 1 10
  70 0.38 4
  71 0.3 3
  72 0.1 1
  73 2.2 22
  74 0.16 2
  75 2.3 23
  76 3.9 39
  77 16.9 169
  78 0.08 1
  79 1 10
  80 0.6 6
  86 0.7 7
  87 0.15 2
  88 1.1 11
  89 9.9 99
  90 6 60
  91 0.13 1
  92 2 20
  93 0.4 4
  94 0.5 5
  101 0.05 1
  102 4.1 41
  103 16.1 161
  104 12.3 123
  105 0.71 7
  106 0.9 9
  112 0.9 9
  113 0.3 3
  114 0.08 1
  115 16.9 169
  116 6.7 67
  117 29.9 299
  118 0.2 2
  119 1.9 19
  127 0.3 3
  128 1.1 11
  129 0.04 0
  130 0.9 9
  131 2.2 22
  132 5 50
  133 0.61 6
  134 0.9 9
  141 0.7 7
  142 0.5 5
  143 0.55 6
  144 5.6 56
  145 1.2 12
  146 16.4 164
  147 0.21 2
  148 0.1 1
  155 0.9 9
  156 1.2 12
  157 0.01 0
  159 0.3 3
  160 5.9 59
  161 17.1 171
  162 0.25 3
  163 0.3 3
  171 0.8 8
  172 1.5 15
  173 0.01 0
  174 6.9 69
  175 1.7 17
  176 2.9 29
  177 0.02 0
  185 0.6 6
  186 0.7 7
  187 1.7 17
  188 0.03 0
  189 4.2 42
  190 0.8 8
  203 2.7 27
  204 99.99 999
  205 12 120
  206 1.5 15
  215 1.9 19
  216 0.01 0
  217 4.1 41
  218 0.8 8
  232 22.5 225
  233 0.35 4
  234 0.3 3
//