ACCESSION: MSBNK-Osaka_Univ-OUF00031
RECORD_TITLE: 2'-Deoxyuridine; GC-EI-TOF; MS; n TMS; RT:925.664 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$NAME: 2'-Deoxyuridine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₂N₂O₅
CH$EXACT_MASS: 228.07462
CH$SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)NC(=O)C2
CH$IUPAC: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
CH$LINK: CAS 951-78-0
CH$LINK: CHEMSPIDER 13118
CH$LINK: KEGG C00526
CH$LINK: PUBCHEM CID:13712
CH$LINK: INCHIKEY MXHRCPNRJAMMIM-SHYZEUOFSA-N
CH$LINK: COMPTOX DTXSID30883621

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$CHROMATOGRAPHY: RETENTION_INDEX 2438.371
AC$CHROMATOGRAPHY: RETENTION_TIME 925.664 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0900000000-13135426d5efdf47090c
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  85 53 53
  86 30 30
  87 27 27
  88 9 9
  89 30 30
  90 5 5
  91 4 4
  92 4 4
  93 4 4
  94 17 17
  95 26 26
  96 56 56
  97 22 22
  98 22 22
  99 165 165
  100 195 195
  101 147 147
  102 31 31
  103 999 999
  104 102 102
  105 54 54
  106 4 4
  107 3 3
  108 11 11
  109 14 14
  110 3 3
  111 57 57
  112 18 18
  113 85 85
  114 15 15
  115 33 33
  116 37 37
  117 145 145
  118 20 20
  119 20 20
  120 4 4
  121 2 2
  122 3 3
  123 4 4
  124 10 10
  125 31 31
  126 37 37
  127 48 48
  128 14 14
  129 149 149
  130 22 22
  131 47 47
  132 13 13
  133 104 104
  134 16 16
  135 13 13
  136 8 8
  137 4 4
  138 2 2
  139 7 7
  140 5 5
  141 14 14
  142 100 100
  143 55 55
  144 11 11
  145 94 94
  146 13 13
  147 197 197
  148 38 38
  149 37 37
  150 6 6
  151 5 5
  152 5 5
  153 45 45
  154 13 13
  155 240 240
  156 44 44
  157 50 50
  158 8 8
  159 7 7
  160 1 1
  161 2 2
  163 5 5
  164 1 1
  165 2 2
  166 5 5
  167 11 11
  168 23 23
  169 581 581
  170 315 315
  171 122 122
  172 28 28
  173 7 7
  174 4 4
  175 5 5
  177 2 2
  179 2 2
  182 6 6
  183 52 52
  184 38 38
  185 324 324
  186 50 50
  187 15 15
  188 1 1
  189 10 10
  190 1 1
  191 9 9
  192 2 2
  194 1 1
  195 29 29
  196 6 6
  197 5 5
  198 86 86
  199 19 19
  200 5 5
  203 3 3
  204 4 4
  207 2 2
  209 3 3
  210 1 1
  211 6 6
  212 1 1
  213 2 2
  215 7 7
  216 2 2
  217 97 97
  218 27 27
  219 9 9
  223 2 2
  224 1 1
  225 1 1
  226 35 35
  227 7 7
  228 1 1
  230 1 1
  231 1 1
  236 4 4
  237 8 8
  238 11 11
  239 4 4
  240 1 1
  241 53 53
  242 12 12
  243 14 14
  244 2 2
  245 12 12
  246 2 2
  251 13 13
  252 1 1
  253 2 2
  255 13 13
  256 8 8
  257 58 58
  258 13 13
  259 12 12
  260 6 6
  261 3 3
  262 1 1
  264 1 1
  267 1 1
  269 4 4
  270 8 8
  271 3 3
  283 11 11
  284 1 1
  285 1 1
  298 3 3
  299 4 4
  300 6 6
  301 1 1
  311 3 3
  312 7 7
  313 3 3
  326 1 1
  327 1 1
  339 9 9
  341 8 8
  342 2 2
  390 1 1
  442 1 1
  444 2 2
  445 1 1
  446 1 1
  469 1 1
//