ACCESSION: MSBNK-RIKEN-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$LINK: PUBCHEM 4709
CH$LINK: INCHIKEY POJWUDADGALRAB-PVQJCKRUSA-N
CH$LINK: COMPTOX DTXSID30904502

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
//