MassBank Record: JP002796



 5-ALLYL-5-ISOPROPYL-BARBITURIC ACID; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: 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)
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 //