MassBank Record: JP002773



 5-ALLYL-5-(1-METHYLBUTYL)-BARBITURIC ACID; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: JP002773
RECORD_TITLE: 5-ALLYL-5-(1-METHYLBUTYL)-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$NAME: 5-ALLYL-5-(1-METHYLBUTYL)-BARBITURIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H18N2O3 CH$EXACT_MASS: 238.13174 CH$SMILES: CCCC(C)C(CC=C)(C(=O)1)C(=O)NC(=O)N1 CH$IUPAC: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
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: splash10-0006-9400000000-7060c19b726fabf79a65 PK$NUM_PEAK: 134 PK$PEAK: m/z int. rel.int. 35 2.5 25 36 14.1 141 37 3.5 35 38 0.59 6 39 56.5 565 40 11.1 111 41 99.99 999 42 2.95 30 43 68.4 684 44 17.1 171 45 1.3 13 49 0.08 1 50 4.3 43 51 8 80 52 11.9 119 53 2.68 27 54 8.8 88 55 41 410 56 5.3 53 57 0.03 0 58 1 10 59 0.1 1 60 0.3 3 61 0.01 0 62 0.9 9 63 1.3 13 64 1.2 12 65 0.05 1 66 3.5 35 67 12 120 68 6.9 69 69 0.92 9 70 11.8 118 71 8.6 86 72 0.4 4 73 0.02 0 75 0.1 1 76 0.7 7 77 6.8 68 78 0.49 5 79 16 160 80 7.5 75 81 12.8 128 82 0.49 5 83 3.6 36 84 1.2 12 85 1 10 86 0.08 1 87 0.4 4 89 0.3 3 91 3.9 39 92 0.12 1 93 1.9 19 94 2.4 24 95 3.9 39 96 1.43 14 97 34.5 345 98 6.9 69 99 1 10 100 0.03 0 101 1.1 11 103 0.3 3 104 0.6 6 105 0.08 1 106 6.1 61 107 2.3 23 108 10.8 108 109 0.08 1 110 2.9 29 111 1 10 112 5 50 113 0.06 1 114 0.2 2 115 0.8 8 117 0.1 1 118 0.02 0 119 0.3 3 120 0.8 8 121 1.3 13 122 0.14 1 123 2.2 22 124 29.9 299 125 4.9 49 126 0.21 2 127 0.1 1 128 1.2 12 129 2.8 28 130 0.01 0 133 0.3 3 134 0.3 3 135 0.9 9 136 0.11 1 137 1.1 11 138 1.3 13 139 1.1 11 140 0.23 2 141 8.7 87 142 1 10 143 0.1 1 148 0.01 0 149 1.1 11 150 1.3 13 151 6.1 61 152 0.29 3 153 22 220 154 3.1 31 155 7.3 73 156 0.05 1 165 0.9 9 166 0.6 6 167 72.7 727 168 7.91 79 169 13 130 170 1.5 15 171 0.1 1 178 0.01 0 179 0.6 6 181 5.1 51 182 0.5 5 183 0.01 0 195 14.2 142 196 5.1 51 197 3.3 33 198 0.09 1 209 2 20 210 1.5 15 211 0.4 4 217 0.01 0 218 0.4 4 219 0.9 9 220 0.1 1 223 0.01 0 238 0.1 1 239 0.2 2 //