MassBank Record: JP003110



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

ACCESSION: JP003110
RECORD_TITLE: 5,5-DIETHYL-1-METHYL-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$NAME: 5,5-DIETHYL-1-METHYL-BARBITURIC-ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H14N2O3 CH$EXACT_MASS: 198.10044 CH$SMILES: CCC(CC)(C(=O)1)C(=O)N(C)C(=O)N1 CH$IUPAC: InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
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: splash10-00di-8900000000-5c20588bb225d0b4ed7c PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 36 0.8 8 37 1 10 38 2.1 21 39 1.71 17 40 5 50 41 30.4 304 42 8.8 88 43 0.57 6 44 8.4 84 50 1.3 13 51 2.2 22 52 0.24 2 53 6.2 62 54 5.1 51 55 22 220 56 0.07 1 57 5 50 58 7.8 78 64 1 10 65 0.13 1 66 2.3 23 67 4 40 68 3.6 36 69 1.05 11 70 5 50 71 1.8 18 77 1.3 13 78 0.01 0 79 1.1 11 80 2 20 81 1.8 18 82 0.16 2 83 16.8 168 84 3.4 34 85 3.1 31 94 0.23 2 95 2 20 96 2.1 21 97 5.1 51 98 0.11 1 99 2.2 22 108 1.4 14 109 0.4 4 110 0.13 1 111 1.3 13 112 21.2 212 113 2.8 28 114 0.08 1 125 0.8 8 126 11.8 118 127 2.4 24 128 0.01 0 140 1.4 14 141 2 20 142 2.4 24 155 0.76 8 156 7.1 71 157 1.2 12 168 1 10 169 2.46 25 170 99.99 999 171 10 100 172 1.7 17 173 0.02 0 198 1.1 11 199 0.2 2 //