ACCESSION: MSBNK-Osaka_Univ-OUF00181
RECORD_TITLE: Dihydroorotic acid; GC-EI-TOF; MS; n TMS; RT:677.176 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$NAME: Dihydroorotate
CH$NAME: Dihydroorotic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆N₂O₄
CH$EXACT_MASS: 158.03276
CH$SMILES: O=C(N1)CC(NC(=O)1)C(O)=O
CH$IUPAC: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
CH$LINK: CAS 5988-19-2
CH$LINK: CHEBI 17025 30864
CH$LINK: CHEMSPIDER 388355
CH$LINK: KEGG C00337
CH$LINK: PUBCHEM CID:439216
CH$LINK: INCHIKEY UFIVEPVSAGBUSI-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID30331399

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$CHROMATOGRAPHY: RETENTION_INDEX 1768.194
AC$CHROMATOGRAPHY: RETENTION_TIME 677.176 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0zfs-1920000000-6e853bcb65fafce1f25e
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  85 31 31
  86 52 52
  87 20 20
  88 5 5
  89 10 10
  90 1 1
  91 1 1
  92 2 2
  93 5 5
  94 1 1
  95 13 13
  96 8 8
  97 3 3
  98 31 31
  99 135 135
  100 999 999
  101 111 111
  102 47 47
  103 21 21
  104 3 3
  105 8 8
  106 1 1
  107 1 1
  109 2 2
  110 2 2
  111 5 5
  112 6 6
  113 19 19
  114 12 12
  115 28 28
  116 15 15
  117 40 40
  118 8 8
  119 10 10
  120 1 1
  124 1 1
  125 5 5
  126 13 13
  127 9 9
  128 6 6
  129 27 27
  130 14 14
  131 79 79
  132 36 36
  133 92 92
  134 15 15
  135 8 8
  136 1 1
  139 2 2
  140 6 6
  141 3 3
  142 57 57
  143 11 11
  144 8 8
  145 4 4
  146 3 3
  147 464 464
  148 81 81
  149 49 49
  150 7 7
  151 2 2
  153 4 4
  154 9 9
  155 4 4
  156 5 5
  157 14 14
  158 101 101
  159 17 17
  160 11 11
  161 6 6
  162 2 2
  167 2 2
  168 4 4
  169 23 23
  170 7 7
  171 11 11
  172 75 75
  173 27 27
  174 92 92
  175 17 17
  176 9 9
  177 2 2
  183 5 5
  184 5 5
  185 16 16
  186 4 4
  187 2 2
  188 22 22
  189 6 6
  190 3 3
  191 1 1
  197 1 1
  199 5 5
  200 2 2
  201 1 1
  202 6 6
  203 2 2
  204 1 1
  205 1 1
  212 1 1
  213 3 3
  214 3 3
  215 3 3
  216 4 4
  217 2 2
  218 1 1
  221 1 1
  225 2 2
  226 1 1
  227 4 4
  228 4 4
  229 2 2
  230 7 7
  231 5 5
  232 1 1
  239 1 1
  240 1 1
  241 51 51
  242 18 18
  243 22 22
  244 11 11
  245 4 4
  246 5 5
  247 1 1
  254 1 1
  255 14 14
  256 14 14
  257 510 510
  258 117 117
  259 49 49
  260 8 8
  261 2 2
  262 2 2
  269 8 8
  270 2 2
  271 14 14
  272 3 3
  273 1 1
  285 1 1
  287 12 12
  288 4 4
  289 3 3
  315 1 1
  316 1 1
  317 7 7
  318 3 3
  319 2 2
  329 2 2
  330 2 2
  331 25 25
  332 12 12
  333 6 6
  334 2 2
  358 6 6
  359 92 92
  360 33 33
  361 16 16
  362 4 4
  363 1 1
  374 2 2
  375 1 1
//