ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003875
RECORD_TITLE: 5-ALLYL-5-ISOBUTYL-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$NAME: 5-ALLYL-5-ISOBUTYL-BARBITURIC ACID
CH$NAME: BUTALBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₆N₂O₃
CH$EXACT_MASS: 224.11609
CH$SMILES: C=CCC(CC(C)C)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY UZVHFVZFNXBMQJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022711

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$SPLASH: splash10-014i-3900000000-b4be8a2b661834f34c86
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  38 0.3 3
  39 10.4 104
  40 1.9 19
  41 3.89 39
  42 3.9 39
  43 8.9 89
  44 3.3 33
  45 0.04 0
  50 0.3 3
  51 1.5 15
  52 3 30
  53 0.55 6
  54 2.9 29
  55 5.6 56
  56 3 30
  57 0.51 5
  58 0.5 5
  59 0.1 1
  63 0.2 2
  64 0.01 0
  65 2.4 24
  66 1.9 19
  67 6 60
  68 0.19 2
  69 2.8 28
  70 2.7 27
  71 0.3 3
  73 0.03 0
  77 1.5 15
  78 1.3 13
  79 1.8 18
  80 0.33 3
  81 2.3 23
  82 1.6 16
  83 1.3 13
  84 0.11 1
  85 0.1 1
  90 0.1 1
  91 1 10
  92 0.09 1
  93 1.1 11
  94 2.2 22
  95 3.9 39
  96 0.45 5
  97 11.4 114
  98 8.5 85
  99 1.1 11
  100 0.07 1
  106 2 20
  107 0.9 9
  108 3.4 34
  109 0.18 2
  110 1.7 17
  111 1.6 16
  112 1.7 17
  113 0.01 0
  120 0.5 5
  121 0.9 9
  122 1.6 16
  123 0.23 2
  124 15.9 159
  125 1.9 19
  126 1.1 11
  127 0.01 0
  136 0.8 8
  137 0.4 4
  138 2.7 27
  139 0.08 1
  140 0.9 9
  141 10.9 109
  142 1.8 18
  143 0.03 0
  149 0.6 6
  150 0.9 9
  151 1.9 19
  152 0.09 1
  153 6.9 69
  154 0.9 9
  155 0.9 9
  156 0.01 0
  163 0.1 1
  164 0.2 2
  165 1.1 11
  166 0.01 0
  167 66.9 669
  168 99.99 999
  169 11.4 114
  170 0.17 2
  171 0.5 5
  172 0.1 1
  179 0.1 1
  180 0.04 0
  181 17.1 171
  182 4.9 49
  183 3.5 35
  184 0.14 1
  185 0.3 3
  186 0.1 1
  195 0.3 3
  196 0.04 0
  208 0.1 1
  209 3.4 34
  210 0.8 8
  211 0.01 0
  223 0.2 2
  224 0.2 2
  225 0.1 1
//