ACCESSION: MSBNK-RIKEN-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$LINK: PUBCHEM 4709
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1877.7
AC$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
//