ACCESSION: MSBNK-Osaka_Univ-OUF00111
RECORD_TITLE: Allantoin; GC-EI-TOF; MS; n TMS; RT:728.893 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$CHROMATOGRAPHY: RETENTION_INDEX 1891.205
AC$CHROMATOGRAPHY: RETENTION_TIME 728.893 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f79-0900000000-bf39d4fc494ccd722796
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  85 39 39
  86 58 58
  87 5 5
  88 7 7
  92 1 1
  93 21 21
  94 15 15
  98 9 9
  99 86 86
  100 741 741
  101 100 100
  102 52 52
  103 5 5
  104 12 12
  105 11 11
  108 4 4
  109 1 1
  111 13 13
  114 15 15
  115 20 20
  116 80 80
  117 47 47
  118 19 19
  119 1 1
  125 1 1
  128 2 2
  130 102 102
  131 144 144
  132 62 62
  133 78 78
  134 9 9
  137 8 8
  138 6 6
  141 34 34
  142 22 22
  143 6 6
  144 2 2
  146 40 40
  147 558 558
  148 73 73
  149 34 34
  151 15 15
  153 2 2
  154 4 4
  155 11 11
  157 42 42
  158 38 38
  159 19 19
  160 8 8
  163 21 21
  168 1 1
  169 7 7
  170 11 11
  171 130 130
  172 140 140
  173 70 70
  174 98 98
  175 11 11
  178 14 14
  184 14 14
  186 18 18
  187 24 24
  188 999 999
  189 266 266
  190 111 111
  191 15 15
  199 17 17
  200 4 4
  201 7 7
  202 31 31
  204 9 9
  206 9 9
  214 20 20
  215 24 24
  221 7 7
  225 22 22
  230 3 3
  231 4 4
  240 22 22
  242 5 5
  243 89 89
  244 16 16
  245 71 71
  246 24 24
  250 8 8
  257 1 1
  259 9 9
  266 15 15
  268 4 4
  270 2 2
  271 10 10
  273 19 19
  275 9 9
  284 4 4
  291 5 5
  299 2 2
  303 3 3
  311 7 7
  315 18 18
  316 8 8
  317 14 14
  318 5 5
  321 4 4
  325 8 8
  326 8 8
  328 7 7
  329 2 2
  330 29 29
  331 48 48
  332 32 32
  333 4 4
  334 19 19
  348 1 1
  356 22 22
  357 26 26
  358 12 12
  362 8 8
  364 1 1
  384 4 4
  388 21 21
  397 7 7
  398 16 16
  402 2 2
  403 75 75
  404 30 30
  405 30 30
  406 1 1
  408 3 3
  410 1 1
  428 117 117
  429 68 68
  430 22 22
  431 4 4
  434 5 5
  441 4 4
  446 7 7
  449 12 12
  451 4 4
  453 5 5
  470 5 5
  473 1 1
  492 3 3
//