ACCESSION: MSBNK-Osaka_Univ-OUF00109
RECORD_TITLE: Allantoin; GC-EI-TOF; MS; n TMS; RT:722.293 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Allantoin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆N₄O₃
CH$EXACT_MASS: 158.04399
CH$SMILES: NC(=O)NC(N1)C(=O)NC(=O)1
CH$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)
CH$LINK: CAS 97-59-6
CH$LINK: CHEBI 15676
CH$LINK: CHEMSPIDER 199
CH$LINK: KEGG C01551 D00121 D02033
CH$LINK: PUBCHEM CID:204
CH$LINK: INCHIKEY POJWUDADGALRAB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020043

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1875.301
AC$CHROMATOGRAPHY: RETENTION_TIME 722.293 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0uds-0911000000-d6d990e16a15b9f27262
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  85 58 58
  86 109 109
  87 40 40
  88 9 9
  89 21 21
  90 9 9
  91 2 2
  93 7 7
  96 4 4
  97 3 3
  98 15 15
  99 193 193
  100 999 999
  101 153 153
  102 98 98
  103 34 34
  104 9 9
  105 3 3
  106 2 2
  107 5 5
  110 2 2
  111 11 11
  112 2 2
  113 19 19
  114 33 33
  115 84 84
  116 154 154
  117 79 79
  118 19 19
  119 6 6
  122 1 1
  123 1 1
  125 3 3
  126 9 9
  127 30 30
  128 11 11
  129 20 20
  130 178 178
  131 152 152
  132 131 131
  133 91 91
  134 24 24
  135 4 4
  137 1 1
  139 2 2
  140 3 3
  141 18 18
  142 20 20
  143 56 56
  144 23 23
  145 9 9
  146 153 153
  147 623 623
  148 124 124
  149 58 58
  150 3 3
  151 2 2
  154 5 5
  155 27 27
  156 6 6
  157 82 82
  158 63 63
  159 43 43
  160 21 21
  161 9 9
  162 2 2
  168 7 7
  169 2 2
  170 7 7
  171 151 151
  172 82 82
  173 171 171
  174 121 121
  175 33 33
  176 14 14
  182 3 3
  185 7 7
  186 21 21
  187 270 270
  188 352 352
  189 209 209
  190 62 62
  191 18 18
  192 5 5
  197 3 3
  198 11 11
  199 17 17
  200 37 37
  201 158 158
  202 48 48
  203 21 21
  204 33 33
  205 6 6
  206 1 1
  213 2 2
  214 12 12
  215 24 24
  216 9 9
  217 14 14
  218 1 1
  228 18 18
  229 6 6
  230 8 8
  231 10 10
  238 1 1
  240 1 1
  241 5 5
  242 15 15
  243 149 149
  244 33 33
  245 52 52
  246 22 22
  247 7 7
  250 1 1
  256 2 2
  257 6 6
  258 32 32
  259 47 47
  260 18 18
  261 65 65
  262 21 21
  263 6 6
  264 9 9
  267 1 1
  269 1 1
  270 2 2
  274 1 1
  277 1 1
  278 3 3
  284 1 1
  285 6 6
  286 3 3
  288 8 8
  294 1 1
  302 9 9
  303 3 3
  311 1 1
  314 6 6
  315 9 9
  316 60 60
  317 20 20
  318 6 6
  319 2 2
  326 1 1
  330 48 48
  331 386 386
  332 155 155
  333 74 74
  334 14 14
  335 1 1
  338 1 1
  339 1 1
  356 24 24
  357 36 36
  358 17 17
  359 8 8
  360 3 3
  369 1 1
  370 1 1
  371 1 1
  374 3 3
  379 2 2
  387 1 1
  389 1 1
  401 1 1
  410 1 1
  417 1 1
  430 9 9
  431 80 80
  432 40 40
  433 23 23
  434 6 6
  435 3 3
  437 3 3
  445 6 6
  446 56 56
  447 37 37
  448 17 17
  449 6 6
  451 1 1
  470 2 2
  486 2 2
  488 1 1
  490 2 2
  497 3 3
  499 1 1
  500 2 2
//