ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003839
RECORD_TITLE: 5-ETHYL-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$NAME: 5-ETHYL-5-(1-METHYLBUTYL)-BARBITURIC ACID
CH$NAME: PENTOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₂O₃
CH$EXACT_MASS: 226.13174
CH$SMILES: CCCC(C)C(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY WEXRUCMBJFQVBZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023435

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$SPLASH: splash10-0a4l-5900000000-08245bcc95f52792c863
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  39 7.4 74
  40 2.3 23
  41 22.7 227
  42 0.51 5
  43 30.3 303
  44 3.9 39
  52 1.1 11
  53 0.39 4
  54 1.9 19
  55 10.9 109
  56 2.2 22
  57 0.13 1
  65 1.2 12
  66 1.2 12
  67 3.1 31
  68 0.19 2
  69 6.9 69
  70 3.1 31
  71 7.9 79
  72 0.12 1
  79 1.1 11
  80 1.7 17
  81 1.4 14
  82 0.09 1
  83 1.9 19
  84 1.4 14
  85 2.4 24
  94 0.14 1
  95 1.4 14
  96 1.4 14
  97 3.6 36
  98 0.69 7
  109 0.9 9
  110 0.9 9
  112 3.5 35
  113 0.19 2
  114 1.2 12
  127 1.3 13
  128 1.4 14
  140 0.09 1
  141 55.8 558
  142 4.2 42
  143 1.1 11
  154 0.09 1
  155 6.9 69
  156 99.99 999
  157 22.2 222
  158 0.27 3
  197 4.9 49
  198 1.1 11
  226 1.1 11
//