MassBank Record: PR010137



 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: PR010137
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 1896.7 AC$CHROMATOGRAPHY: RETENTION_TIME 456.13 sec
MS$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$SPLASH: splash10-00di-9300000000-054b6551ed7dfda58408 PK$NUM_PEAK: 116 PK$PEAK: m/z int. rel.int. 60 2 2 61 2 2 66 1 1 70 8 8 71 4 4 72 40 40 73 999 999 74 89 89 75 47 47 76 3 3 77 5 5 79 3 3 84 6 6 85 4 4 86 6 6 87 3 3 98 2 2 99 7 7 100 67 67 101 8 8 102 5 5 103 2 2 113 1 1 114 3 3 115 5 5 116 9 9 117 5 5 118 1 1 119 1 1 127 2 2 128 1 1 129 1 1 130 12 12 131 17 17 132 6 6 133 10 10 134 1 1 141 4 4 142 1 1 143 1 1 144 1 1 145 1 1 146 3 3 147 61 61 148 10 10 149 4 4 155 1 1 156 1 1 157 5 5 158 6 6 159 2 2 160 1 1 161 1 1 170 1 1 171 13 13 172 14 14 173 7 7 174 10 10 175 1 1 185 1 1 186 2 2 187 4 4 188 119 119 189 29 29 190 12 12 191 2 2 198 1 1 199 2 2 200 1 1 201 1 1 202 2 2 204 2 2 213 1 1 214 1 1 215 2 2 216 1 1 231 1 1 241 1 1 242 1 1 243 10 10 244 2 2 245 5 5 246 2 2 247 1 1 261 1 1 273 4 4 274 1 1 314 1 1 315 1 1 316 1 1 330 5 5 331 5 5 332 4 4 333 1 1 356 1 1 357 3 3 358 1 1 388 1 1 402 1 1 403 11 11 404 5 5 405 2 2 427 2 2 428 16 16 429 8 8 430 5 5 431 2 2 503 3 3 504 1 1 505 1 1 517 4 4 518 21 21 519 13 13 520 7 7 521 2 2 522 1 1 //