ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002796
RECORD_TITLE: 5-ALLYL-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$NAME: 5-ALLYL-5-ISOPROPYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₂O₃
CH$EXACT_MASS: 210.10044
CH$SMILES: C=CCC(C(C)C)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY UORJNBVJVRLXMQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022616

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$SPLASH: splash10-014l-9600000000-9ab2ab6ff36ccb20312f
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  26 1.4 14
  27 8.2 82
  28 39.1 391
  29 3 30
  30 7.8 78
  31 1.9 19
  32 1 10
  33 0.24 2
  36 1.4 14
  37 3.8 38
  38 6.1 61
  39 4.41 44
  40 8.4 84
  41 67.5 675
  42 11.8 118
  43 2.42 24
  44 12.4 124
  45 1.1 11
  49 1.3 13
  50 0.44 4
  51 8.2 82
  52 10 100
  53 23.1 231
  54 0.72 7
  55 10 100
  56 3 30
  57 1.9 19
  58 0.01 0
  59 0.4 4
  61 1 10
  62 1.3 13
  63 0.14 1
  64 1.8 18
  65 3.9 39
  66 3.4 34
  67 0.07 1
  68 5.2 52
  69 4.4 44
  70 5.4 54
  71 0.12 1
  75 1 10
  76 1.4 14
  77 5 50
  78 0.49 5
  79 12 120
  80 6 60
  81 11 110
  82 0.44 4
  83 4.1 41
  84 1.4 14
  85 1.3 13
  86 0.09 1
  91 2 20
  92 0.4 4
  93 1.6 16
  94 0.19 2
  95 2.4 24
  96 14.7 147
  97 20.7 207
  98 0.36 4
  99 1.4 14
  100 0.4 4
  102 0.2 2
  103 0.07 1
  104 0.4 4
  105 1.1 11
  106 9.4 94
  107 0.26 3
  108 5.4 54
  109 6 60
  110 1.9 19
  111 0.13 1
  112 3.1 31
  113 0.9 9
  114 0.4 4
  121 0.09 1
  122 2.4 24
  123 1.8 18
  124 41.9 419
  125 0.54 5
  126 4 40
  127 1.4 14
  128 1.9 19
  129 0.09 1
  136 0.9 9
  137 1.1 11
  138 1.4 14
  139 0.21 2
  140 2.4 24
  141 3.4 34
  142 1.1 11
  143 0.04 0
  148 1 10
  149 1.8 18
  150 2.7 27
  151 0.39 4
  152 1.8 18
  153 12 120
  154 2.9 29
  155 0.42 4
  156 1.4 14
  157 0.8 8
  167 99.99 999
  168 3.52 35
  169 21 210
  170 2.9 29
  171 1 10
  192 0.14 1
  193 0.4 4
  194 0.5 5
  195 15.4 154
  196 0.24 2
  197 1 10
  210 2 20
  211 1.1 11
  212 0.4 4
//