ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003863
RECORD_TITLE: 5-ETHYL-5-ISOPROPYL-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$NAME: 5-ETHYL-5-ISOPROPYL-BARBITURIC ACID
CH$NAME: PROBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₄N₂O₃
CH$EXACT_MASS: 198.10044
CH$SMILES: CCC(C(C)C)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: INCHIKEY HHLXJTDUHFBYAU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30226897

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$SPLASH: splash10-0a4i-4900000000-47dade6445c02f584897
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  26 0.3 3
  27 3.4 34
  28 2.9 29
  29 0.24 2
  30 0.1 1
  37 0.1 1
  38 0.4 4
  39 0.39 4
  40 1.4 14
  41 11.9 119
  42 1.9 19
  43 0.99 10
  44 2.9 29
  51 0.4 4
  52 0.9 9
  53 0.19 2
  54 1.7 17
  55 3.9 39
  56 1.3 13
  57 0.01 0
  58 0.9 9
  59 0.1 1
  65 0.5 5
  66 0.09 1
  67 2.3 23
  68 1.5 15
  69 3.9 39
  70 0.31 3
  71 0.9 9
  72 0.1 1
  79 0.4 4
  80 0.19 2
  81 0.3 3
  82 0.9 9
  83 1.9 19
  84 0.11 1
  85 2.9 29
  86 0.9 9
  94 1.6 16
  95 0.09 1
  96 0.9 9
  97 2.7 27
  98 7.9 79
  99 0.09 1
  100 0.1 1
  108 0.1 1
  109 2.4 24
  110 0.08 1
  111 0.9 9
  112 4.9 49
  113 1.7 17
  114 0.01 0
  124 0.2 2
  126 1.9 19
  140 0.3 3
  141 5.79 58
  142 4.4 44
  143 1.4 14
  144 0.4 4
  153 0.01 0
  154 0.9 9
  155 9.9 99
  156 99.99 999
  157 0.84 8
  158 1.4 14
  159 0.4 4
  168 0.1 1
  169 0.59 6
  170 2.9 29
  171 0.9 9
  182 0.1 1
  183 0.09 1
  184 0.1 1
  198 0.1 1
  199 0.6 6
//