MassBank Record: JP002786



 5-ALLYL-5-(1-METHYLPROPYL)-BARBITURIC ACID; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002786
RECORD_TITLE: 5-ALLYL-5-(1-METHYLPROPYL)-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$NAME: 5-ALLYL-5-(1-METHYLPROPYL)-BARBITURIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H16N2O3 CH$EXACT_MASS: 224.11609 CH$SMILES: C=CCC(C(C)CC)(C(=O)1)C(=O)NC(=O)N1 CH$IUPAC: InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
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: splash10-00kf-9400000000-724aeaec6df65c3e5931 PK$NUM_PEAK: 124 PK$PEAK: m/z int. rel.int. 34 0.9 9 35 1.3 13 36 9.4 94 37 0.27 3 38 4.5 45 39 38.9 389 40 8.9 89 41 99.99 999 42 9.3 93 43 18.4 184 44 23.9 239 45 0.16 2 50 3.7 37 51 6.8 68 52 7.9 79 53 1.91 19 54 6.8 68 55 16.1 161 56 11.7 117 57 1.89 19 58 1.9 19 59 0.3 3 60 0.1 1 61 0.07 1 63 1.6 16 64 1.3 13 65 4.1 41 66 0.32 3 67 8.9 89 68 4.6 46 69 5.9 59 70 0.04 0 71 2.3 23 72 0.4 4 73 1.4 14 74 0.04 0 75 2.1 21 76 1.1 11 77 6.7 67 78 0.48 5 79 15.4 154 80 7.3 73 81 13.4 134 82 0.49 5 83 3.9 39 84 2 20 85 1.4 14 86 0.03 0 91 2.9 29 92 1.1 11 93 2.5 25 94 0.29 3 95 3.9 39 96 13.6 136 97 28.3 283 98 0.51 5 99 0.9 9 100 0.3 3 103 0.2 2 104 0.08 1 105 1.3 13 106 8.1 81 107 2.9 29 108 0.89 9 109 9.8 98 110 2.8 28 111 1.9 19 112 0.49 5 113 1.1 11 119 0.1 1 120 1 10 121 0.01 0 122 1.3 13 123 2.9 29 124 3.9 39 125 3.26 33 126 5.8 58 127 1.9 19 128 0.3 3 129 0.13 1 130 1.9 19 134 0.4 4 135 1.1 11 136 0.01 0 137 0.9 9 138 3.3 33 139 1.3 13 140 0.19 2 141 5.9 59 142 1.1 11 143 0.8 8 148 0.01 0 149 1 10 150 1.9 19 151 5.6 56 152 0.23 2 153 18 180 154 3.4 34 155 3.5 35 156 0.09 1 165 1.9 19 166 1.1 11 167 83.5 835 168 5.23 52 169 7 70 170 1.1 11 181 2.2 22 182 0.33 3 183 5.1 51 184 1 10 185 0.9 9 195 1.33 13 196 2.1 21 197 1 10 207 1.1 11 208 0.02 0 209 0.9 9 210 0.9 9 211 0.2 2 216 0.02 0 217 0.6 6 218 0.9 9 219 1 10 225 0.6 6 //