ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003110
RECORD_TITLE: 5,5-DIETHYL-1-METHYL-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$NAME: 5,5-DIETHYL-1-METHYL-BARBITURIC-ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₄N₂O₃
CH$EXACT_MASS: 198.10044
CH$SMILES: CCC(CC)(C(=O)1)C(=O)N(C)C(=O)N1
CH$IUPAC: InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
CH$LINK: INCHIKEY FWJKNZONDWOGMI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023280

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$SPLASH: splash10-00di-8900000000-5c20588bb225d0b4ed7c
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  36 0.8 8
  37 1 10
  38 2.1 21
  39 1.71 17
  40 5 50
  41 30.4 304
  42 8.8 88
  43 0.57 6
  44 8.4 84
  50 1.3 13
  51 2.2 22
  52 0.24 2
  53 6.2 62
  54 5.1 51
  55 22 220
  56 0.07 1
  57 5 50
  58 7.8 78
  64 1 10
  65 0.13 1
  66 2.3 23
  67 4 40
  68 3.6 36
  69 1.05 11
  70 5 50
  71 1.8 18
  77 1.3 13
  78 0.01 0
  79 1.1 11
  80 2 20
  81 1.8 18
  82 0.16 2
  83 16.8 168
  84 3.4 34
  85 3.1 31
  94 0.23 2
  95 2 20
  96 2.1 21
  97 5.1 51
  98 0.11 1
  99 2.2 22
  108 1.4 14
  109 0.4 4
  110 0.13 1
  111 1.3 13
  112 21.2 212
  113 2.8 28
  114 0.08 1
  125 0.8 8
  126 11.8 118
  127 2.4 24
  128 0.01 0
  140 1.4 14
  141 2 20
  142 2.4 24
  155 0.76 8
  156 7.1 71
  157 1.2 12
  168 1 10
  169 2.46 25
  170 99.99 999
  171 10 100
  172 1.7 17
  173 0.02 0
  198 1.1 11
  199 0.2 2
//