ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002794
RECORD_TITLE: 5-ETHYL-1-METHYL-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$NAME: 5-ETHYL-1-METHYL-5-PHENYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄N₂O₃
CH$EXACT_MASS: 246.10044
CH$SMILES: CCC(C(=O)1)(c(c2)cccc2)C(=O)N(C)C(=O)N1
CH$IUPAC: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
CH$LINK: INCHIKEY ALARQZQTBTVLJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023258

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$SPLASH: splash10-014i-7890000000-2901bd43c9c369accc5e
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  25 0.4 4
  26 2.9 29
  27 9.6 96
  28 1.27 13
  29 5.6 56
  30 1.8 18
  31 0.9 9
  32 0.08 1
  37 0.8 8
  38 1.6 16
  39 9.8 98
  40 0.16 2
  41 2.8 28
  42 1.8 18
  43 1.6 16
  44 0.24 2
  49 0.4 4
  50 3.2 32
  51 9.6 96
  52 0.26 3
  53 1.3 13
  54 0.7 7
  55 1 10
  56 0.24 2
  57 2.6 26
  58 4.8 48
  59 0.6 6
  60 0.02 0
  61 0.7 7
  62 1.9 19
  63 5.3 53
  64 0.15 2
  65 3.4 34
  66 0.9 9
  67 0.5 5
  68 0.04 0
  69 0.4 4
  70 1.3 13
  72 0.2 2
  73 0.04 0
  74 0.9 9
  75 1.4 14
  76 1.9 19
  77 0.85 9
  78 3.9 39
  79 0.9 9
  80 0.2 2
  83 0.01 0
  84 0.2 2
  85 0.4 4
  86 0.8 8
  87 0.09 1
  88 5.4 54
  89 2.9 29
  90 7.8 78
  91 0.14 1
  100 0.2 2
  101 0.9 9
  102 2 20
  103 0.09 1
  104 4.1 41
  105 2.4 24
  106 0.4 4
  107 0.02 0
  112 0.5 5
  113 0.4 4
  114 0.4 4
  115 0.88 9
  116 3.2 32
  117 20.4 204
  118 16.8 168
  119 0.02 0
  120 0.2 2
  126 0.8 8
  127 0.2 2
  128 0.04 0
  129 0.4 4
  130 0.9 9
  131 2.6 26
  132 0.24 2
  133 2.6 26
  134 0.4 4
  141 0.4 4
  142 0.09 1
  143 2 20
  144 2.6 26
  145 1.9 19
  146 1.89 19
  147 3.3 33
  148 0.4 4
  155 1 10
  156 0.09 1
  157 0.3 3
  158 0.7 7
  159 0.8 8
  160 0.29 3
  161 9.9 99
  162 1.5 15
  163 0.4 4
  167 0.06 1
  168 0.7 7
  169 1.3 13
  170 0.2 2
  171 0.04 0
  172 0.9 9
  173 0.8 8
  174 5.7 57
  175 0.84 8
  176 1.4 14
  177 0.4 4
  186 0.4 4
  187 0.08 1
  188 5.3 53
  189 3.2 32
  190 6.1 61
  191 0.01 0
  202 0.4 4
  203 2 20
  204 1.9 19
  205 0.06 1
  216 0.5 5
  217 3 30
  218 99.99 999
  219 1.3 13
  220 1.4 14
  221 0.5 5
  229 1.1 11
  230 0.04 0
  231 4.1 41
  232 1 10
  233 0.4 4
  245 0.08 1
  246 7.7 77
  247 1.8 18
  248 0.4 4
//