ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002795
RECORD_TITLE: 5-BUTYL-5-ETHYL-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$NAME: 5-BUTYL-5-ETHYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₂O₃
CH$EXACT_MASS: 212.11609
CH$SMILES: CCCCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY STDBAQMTJLUMFW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70227808

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$SPLASH: splash10-0006-9600000000-eef99ddbb9fc48cf8ed4
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  25 1.6 16
  26 8.2 82
  27 30.2 302
  28 3.5 35
  29 26.8 268
  30 1.6 16
  31 0.4 4
  32 0.02 0
  36 1.8 18
  37 2.1 21
  38 2 20
  39 0.23 2
  40 5.4 54
  41 43.1 431
  42 7 70
  43 1.52 15
  44 10.4 104
  45 1.5 15
  49 0.9 9
  50 0.18 2
  51 2.8 28
  52 3 30
  53 9.2 92
  54 0.64 6
  55 45.1 451
  56 9 90
  57 4.8 48
  58 0.08 1
  59 0.4 4
  63 0.8 8
  64 1 10
  65 0.21 2
  66 1.9 19
  67 5.4 54
  68 3.4 34
  69 0.09 1
  70 4.9 49
  71 1.2 12
  72 0.8 8
  73 0.13 1
  77 1.8 18
  78 0.9 9
  79 2.1 21
  80 0.49 5
  81 2.8 28
  82 2.8 28
  83 11.5 115
  84 0.29 3
  85 3.4 34
  86 0.5 5
  91 1 10
  92 0.08 1
  93 1 10
  94 2.9 29
  95 2 20
  96 0.22 2
  97 2.6 26
  98 19.4 194
  99 2.4 24
  107 0.08 1
  108 1.8 18
  109 1.4 14
  110 1 10
  111 0.15 2
  112 6.8 68
  113 1.9 19
  114 1.8 18
  115 0.04 0
  123 1 10
  124 1.1 11
  125 1.1 11
  126 0.54 5
  127 1 10
  128 1.1 11
  129 0.9 9
  140 0.15 2
  141 99.99 999
  142 23.1 231
  143 2.8 28
  152 0.04 0
  153 1 10
  154 1.2 12
  155 10.1 101
  156 7.45 75
  157 7.6 76
  158 1.8 18
  166 0.8 8
  167 1.27 13
  168 1.9 19
  169 1.9 19
  170 0.4 4
  171 0.05 1
  184 6.4 64
  185 12 120
  186 1.8 18
  187 0.01 0
  212 0.4 4
  213 1.5 15
  214 0.2 2
//