ACCESSION: MSBNK-Osaka_Univ-OUF00030
RECORD_TITLE: 2'-Deoxyuridine; GC-EI-TOF; MS; n TMS; RT:901.257 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$CHROMATOGRAPHY: RETENTION_INDEX 2363.296
AC$CHROMATOGRAPHY: RETENTION_TIME 901.257 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0900000000-c680f47a48626bc1de41
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 8 8
  87 17 17
  88 6 6
  89 24 24
  90 3 3
  91 3 3
  92 3 3
  94 4 4
  95 12 12
  96 38 38
  97 13 13
  98 9 9
  99 59 59
  100 23 23
  101 100 100
  102 13 13
  103 999 999
  104 102 102
  105 51 51
  106 3 3
  107 1 1
  108 9 9
  109 2 2
  110 1 1
  111 24 24
  112 19 19
  113 34 34
  114 5 5
  115 22 22
  116 14 14
  117 179 179
  118 21 21
  119 15 15
  120 3 3
  122 2 2
  124 7 7
  125 10 10
  126 8 8
  127 25 25
  128 8 8
  129 143 143
  130 19 19
  131 35 35
  132 5 5
  133 67 67
  134 8 8
  135 7 7
  136 2 2
  137 1 1
  138 1 1
  139 2 2
  140 3 3
  141 7 7
  142 12 12
  143 30 30
  144 5 5
  145 83 83
  146 8 8
  147 80 80
  148 13 13
  149 11 11
  150 3 3
  151 7 7
  152 1 1
  153 2 2
  154 2 2
  155 71 71
  156 16 16
  157 34 34
  158 4 4
  159 3 3
  163 3 3
  167 1 1
  168 2 2
  169 67 67
  170 46 46
  171 216 216
  172 36 36
  173 19 19
  174 1 1
  175 2 2
  177 1 1
  179 1 1
  183 3 3
  184 11 11
  185 7 7
  186 1 1
  189 21 21
  190 3 3
  191 2 2
  192 5 5
  193 2 2
  195 5 5
  196 3 3
  204 2 2
  211 17 17
  212 2 2
  213 1 1
  217 15 15
  218 3 3
  219 3 3
  240 2 2
  241 2 2
  242 4 4
  243 2 2
  244 1 1
  245 6 6
  246 1 1
  249 1 1
  261 37 37
  262 6 6
  263 3 3
  264 2 2
  267 4 4
  282 2 2
  283 1 1
  453 1 1
  454 1 1
  483 1 1
//