ACCESSION: MSBNK-Osaka_Univ-OUF00404
RECORD_TITLE: Orotic acid; GC-EI-TOF; MS; n TMS; RT:662.494 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$NAME: Orotic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₄N₂O₄
CH$EXACT_MASS: 156.01711
CH$SMILES: O=C(N1)C=C(NC(=O)1)C(O)=O
CH$IUPAC: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
CH$LINK: CAS 65-86-1
CH$LINK: CHEBI 16742 30839
CH$LINK: CHEMSPIDER 942
CH$LINK: KEGG C00295 D00055
CH$LINK: PUBCHEM CID:967
CH$LINK: INCHIKEY PXQPEWDEAKTCGB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0025814

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$CHROMATOGRAPHY: RETENTION_INDEX 1734.521
AC$CHROMATOGRAPHY: RETENTION_TIME 662.494 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-1982000000-b20f2ec9a2f1acc84ae1
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 80 80
  87 23 23
  88 7 7
  89 7 7
  90 2 2
  91 1 1
  92 6 6
  93 22 22
  94 4 4
  95 13 13
  96 6 6
  97 34 34
  98 17 17
  99 65 65
  100 371 371
  101 45 45
  102 26 26
  103 26 26
  104 5 5
  105 12 12
  106 2 2
  107 2 2
  108 3 3
  109 6 6
  110 9 9
  111 8 8
  112 11 11
  113 14 14
  114 24 24
  115 28 28
  116 13 13
  117 43 43
  118 8 8
  119 14 14
  120 3 3
  121 2 2
  123 12 12
  124 10 10
  125 12 12
  126 13 13
  127 8 8
  128 7 7
  129 10 10
  130 16 16
  131 138 138
  132 35 35
  133 115 115
  134 17 17
  135 10 10
  136 1 1
  137 5 5
  138 4 4
  139 5 5
  140 34 34
  141 9 9
  142 14 14
  143 9 9
  144 11 11
  145 10 10
  146 5 5
  147 371 371
  148 61 61
  149 36 36
  150 5 5
  151 3 3
  152 2 2
  153 4 4
  154 7 7
  155 10 10
  156 25 25
  157 19 19
  158 32 32
  159 10 10
  160 18 18
  161 7 7
  162 2 2
  163 1 1
  165 2 2
  166 1 1
  167 28 28
  168 8 8
  169 6 6
  170 10 10
  171 9 9
  172 11 11
  173 15 15
  174 130 130
  175 24 24
  176 12 12
  177 2 2
  179 2 2
  180 6 6
  181 15 15
  182 11 11
  183 6 6
  184 7 7
  185 8 8
  186 5 5
  187 2 2
  188 5 5
  189 7 7
  190 4 4
  191 3 3
  192 1 1
  193 1 1
  194 1 1
  195 18 18
  196 6 6
  197 9 9
  198 9 9
  199 6 6
  200 4 4
  201 9 9
  202 2 2
  203 1 1
  204 3 3
  205 6 6
  206 2 2
  207 4 4
  208 1 1
  209 3 3
  210 3 3
  211 11 11
  212 6 6
  213 8 8
  214 30 30
  215 8 8
  216 4 4
  217 1 1
  218 1 1
  221 2 2
  223 1 1
  224 2 2
  225 11 11
  226 12 12
  227 7 7
  228 6 6
  229 2 2
  230 2 2
  231 3 3
  232 3 3
  233 1 1
  238 2 2
  239 49 49
  240 17 17
  241 9 9
  242 4 4
  243 1 1
  244 1 1
  245 8 8
  246 4 4
  247 4 4
  248 1 1
  251 2 2
  252 6 6
  253 126 126
  254 999 999
  255 270 270
  256 108 108
  257 20 20
  258 5 5
  259 2 2
  260 1 1
  261 5 5
  262 2 2
  263 1 1
  267 2 2
  268 4 4
  269 107 107
  270 54 54
  271 19 19
  272 5 5
  273 1 1
  281 1 1
  282 21 21
  283 11 11
  284 5 5
  285 5 5
  286 2 2
  299 3 3
  300 1 1
  313 5 5
  314 1 1
  315 1 1
  327 11 11
  328 8 8
  329 19 19
  330 9 9
  331 4 4
  332 1 1
  333 1 1
  341 2 2
  342 1 1
  343 7 7
  344 4 4
  345 2 2
  355 7 7
  356 18 18
  357 280 280
  358 95 95
  359 46 46
  360 10 10
  361 3 3
  370 1 1
  371 18 18
  372 25 25
  373 10 10
  374 5 5
  375 1 1
//