MassBank Record: PR010136



 Allantoin; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010136
RECORD_TITLE: Allantoin; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Allantoin CH$NAME: Glyoxyldiureide CH$NAME: 5-Ureidohydantoin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H6N4O3 CH$EXACT_MASS: 158.04399 CH$SMILES: NC(=O)N[C@H](N1)C(=O)NC(=O)1 CH$IUPAC: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 CH$LINK: CAS 97-59-6 CH$LINK: CHEBI 15676 CH$LINK: KEGG C01551 CH$LINK: NIKKAJI J3.978K CH$LINK: PUBCHEM 4709
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_INDEX 1877.7 AC$CHROMATOGRAPHY: RETENTION_TIME 452.137 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C16H38N4O3Si4 MS$FOCUSED_ION: DERIVATIVE_MASS 446.2021 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9511000000-2829af79d29184dbc6f9 PK$NUM_PEAK: 141 PK$PEAK: m/z int. rel.int. 60 5 5 61 6 6 63 1 1 64 1 1 66 2 2 69 2 2 70 24 24 71 11 11 72 60 60 73 999 999 74 98 98 75 66 66 76 5 5 77 13 13 78 2 2 79 6 6 84 10 10 85 9 9 86 17 17 87 5 5 88 2 2 89 2 2 90 1 1 98 3 3 99 33 33 100 152 152 101 25 25 102 17 17 103 4 4 105 1 1 111 1 1 113 3 3 114 5 5 115 14 14 116 26 26 117 10 10 118 3 3 119 1 1 126 1 1 127 5 5 128 2 2 129 2 2 130 32 32 131 27 27 132 21 21 133 15 15 134 3 3 135 1 1 141 4 4 142 3 3 143 9 9 144 3 3 145 2 2 146 33 33 147 119 119 148 21 21 149 10 10 150 1 1 154 1 1 155 2 2 156 1 1 157 12 12 158 9 9 159 8 8 160 3 3 161 1 1 168 1 1 169 1 1 170 1 1 171 25 25 172 14 14 173 29 29 174 19 19 175 5 5 176 1 1 185 1 1 186 3 3 187 56 56 188 74 74 189 38 38 190 10 10 191 2 2 198 2 2 199 2 2 200 5 5 201 29 29 202 8 8 203 4 4 204 5 5 205 1 1 213 1 1 214 1 1 215 3 3 216 2 2 217 2 2 228 2 2 229 1 1 230 1 1 231 1 1 241 1 1 242 3 3 243 32 32 244 7 7 245 10 10 246 4 4 247 1 1 257 1 1 258 7 7 259 4 4 260 2 2 261 14 14 262 4 4 263 2 2 285 1 1 288 2 2 302 1 1 314 1 1 315 2 2 316 12 12 317 4 4 318 2 2 329 1 1 330 9 9 331 92 92 332 29 29 333 13 13 334 3 3 356 5 5 357 7 7 358 2 2 359 1 1 430 2 2 431 20 20 432 8 8 433 4 4 434 1 1 445 2 2 446 16 16 447 7 7 448 3 3 449 1 1 //