ACCESSION: MSBNK-Osaka_Univ-OUF00078
RECORD_TITLE: 5-HydroxymethylUracil; GC-EI-TOF; MS; n TMS; RT:628.953 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$NAME: 5-HydroxymethylUracil
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆N₂O₃
CH$EXACT_MASS: 142.03784
CH$SMILES: OCc(c1)c(O)nc(O)n1
CH$IUPAC: InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
CH$LINK: CAS 4433-40-3
CH$LINK: CHEBI 16964
CH$LINK: CHEMSPIDER 70544
CH$LINK: KEGG C03088
CH$LINK: PUBCHEM CID:78168
CH$LINK: INCHIKEY JDBGXEHEIRGOBU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9063455

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$CHROMATOGRAPHY: RETENTION_INDEX 1659.762
AC$CHROMATOGRAPHY: RETENTION_TIME 628.953 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0923000000-56a7dc66579bc2dd485b
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
  85 56 56
  86 99 99
  87 44 44
  88 15 15
  89 48 48
  90 6 6
  91 6 6
  92 6 6
  93 7 7
  94 7 7
  95 12 12
  96 22 22
  97 26 26
  98 30 30
  99 96 96
  100 826 826
  101 101 101
  102 61 61
  103 63 63
  104 12 12
  105 30 30
  106 7 7
  107 543 543
  108 37 37
  109 10 10
  110 65 65
  111 28 28
  112 23 23
  113 43 43
  114 35 35
  115 60 60
  116 24 24
  117 79 79
  118 18 18
  119 38 38
  120 14 14
  121 8 8
  122 4 4
  123 5 5
  124 24 24
  125 23 23
  126 37 37
  127 163 163
  128 31 31
  129 20 20
  130 19 19
  131 276 276
  132 83 83
  133 314 314
  134 50 50
  135 27 27
  136 3 3
  137 11 11
  138 7 7
  139 7 7
  140 15 15
  141 23 23
  142 25 25
  143 69 69
  144 46 46
  145 18 18
  146 14 14
  147 836 836
  148 142 142
  149 83 83
  150 12 12
  151 13 13
  152 9 9
  153 14 14
  154 127 127
  155 24 24
  156 20 20
  157 46 46
  158 246 246
  159 56 56
  160 52 52
  161 14 14
  162 4 4
  163 8 8
  164 1 1
  165 3 3
  166 3 3
  167 18 18
  168 17 17
  169 27 27
  170 41 41
  171 21 21
  172 27 27
  173 14 14
  174 281 281
  175 49 49
  176 25 25
  177 6 6
  178 1 1
  179 20 20
  180 6 6
  181 282 282
  182 46 46
  183 22 22
  184 61 61
  185 61 61
  186 18 18
  187 8 8
  188 15 15
  189 12 12
  190 7 7
  191 9 9
  192 3 3
  193 6 6
  194 4 4
  195 45 45
  196 20 20
  197 26 26
  198 25 25
  199 14 14
  200 14 14
  201 9 9
  202 3 3
  203 2 2
  204 2 2
  205 7 7
  206 4 4
  207 13 13
  208 3 3
  209 6 6
  210 7 7
  211 45 45
  212 22 22
  213 14 14
  214 16 16
  215 9 9
  216 5 5
  217 2 2
  218 2 2
  219 1 1
  220 1 1
  221 14 14
  222 4 4
  223 6 6
  224 11 11
  225 67 67
  226 33 33
  227 20 20
  228 19 19
  229 6 6
  230 8 8
  231 4 4
  232 8 8
  233 2 2
  234 1 1
  237 1 1
  238 3 3
  239 78 78
  240 34 34
  241 26 26
  242 13 13
  243 5 5
  244 4 4
  245 4 4
  246 4 4
  247 1 1
  248 2 2
  249 1 1
  250 1 1
  251 3 3
  252 2 2
  253 44 44
  254 29 29
  255 349 349
  256 92 92
  257 51 51
  258 12 12
  259 5 5
  260 1 1
  261 1 1
  263 1 1
  267 11 11
  268 11 11
  269 113 113
  270 57 57
  271 36 36
  272 20 20
  273 6 6
  274 2 2
  275 1 1
  279 1 1
  281 1 1
  282 1 1
  283 17 17
  284 11 11
  285 87 87
  286 38 38
  287 16 16
  288 5 5
  289 2 2
  290 1 1
  291 1 1
  293 1 1
  294 1 1
  296 1 1
  297 1 1
  298 1 1
  299 7 7
  300 3 3
  301 3 3
  302 2 2
  303 1 1
  306 1 1
  309 1 1
  311 2 2
  312 2 2
  313 14 14
  314 8 8
  315 7 7
  316 2 2
  317 1 1
  318 1 1
  325 2 2
  326 5 5
  327 22 22
  328 16 16
  329 11 11
  330 4 4
  331 1 1
  340 1 1
  341 29 29
  342 45 45
  343 381 381
  344 158 158
  345 70 70
  346 18 18
  347 5 5
  348 1 1
  349 2 2
  350 2 2
  351 2 2
  352 2 2
  353 2 2
  354 2 2
  355 3 3
  356 17 17
  357 313 313
  358 999 999
  359 407 407
  360 173 173
  361 45 45
  362 12 12
  363 1 1
//