ACCESSION: MSBNK-RIKEN-PR010241
RECORD_TITLE: Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Uridine 5'-diphospho-N-acetylglucosamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₇H₂₇N₃O₁₇P₂
CH$EXACT_MASS: 607.08157
CH$SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3
CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
CH$LINK: CAS 91183-98-1
CH$LINK: NIKKAJI J333.358B
CH$LINK: INCHIKEY LFTYTUAZOPRMMI-CFRASDGPSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1817.1
AC$CHROMATOGRAPHY: RETENTION_TIME 477.898 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C{17+3*n}H{27+8*n}N3O17P2Si{n}
MS$FOCUSED_ION: DERIVATIVE_MASS 607.08157+72.03953*n
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9620000000-18841b4db9b69a91db36
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  60 9 9
  61 18 18
  62 1 1
  63 1 1
  65 1 1
  66 9 9
  67 4 4
  68 1 1
  69 8 8
  70 9 9
  71 7 7
  72 22 22
  73 999 999
  74 91 91
  75 106 106
  76 9 9
  77 13 13
  78 1 1
  79 6 6
  80 4 4
  81 6 6
  82 5 5
  83 29 29
  84 69 69
  85 12 12
  86 4 4
  87 8 8
  88 4 4
  89 36 36
  90 3 3
  91 2 2
  94 2 2
  95 1 1
  96 8 8
  97 2 2
  98 3 3
  99 10 10
  100 15 15
  101 28 28
  102 7 7
  103 68 68
  104 7 7
  105 5 5
  108 4 4
  109 2 2
  110 2 2
  111 7 7
  112 3 3
  113 19 19
  114 9 9
  115 18 18
  116 24 24
  117 99 99
  118 11 11
  119 11 11
  120 1 1
  121 1 1
  122 2 2
  124 2 2
  125 1 1
  126 2 2
  127 3 3
  128 14 14
  129 52 52
  130 12 12
  131 30 30
  132 7 7
  133 50 50
  134 7 7
  135 6 6
  136 3 3
  138 1 1
  140 1 1
  141 2 2
  142 5 5
  143 12 12
  144 7 7
  145 4 4
  146 1 1
  147 159 159
  148 25 25
  149 28 28
  150 5 5
  151 2 2
  152 1 1
  153 1 1
  154 2 2
  155 2 2
  156 26 26
  157 12 12
  158 7 7
  159 15 15
  160 9 9
  161 2 2
  162 1 1
  163 10 10
  164 1 1
  165 1 1
  168 6 6
  169 4 4
  170 15 15
  171 2 2
  172 2 2
  173 15 15
  174 5 5
  175 5 5
  176 1 1
  177 6 6
  178 1 1
  181 1 1
  182 6 6
  183 2 2
  184 6 6
  185 2 2
  186 2 2
  187 1 1
  189 26 26
  190 6 6
  191 42 42
  192 8 8
  193 4 4
  194 1 1
  196 4 4
  197 3 3
  198 12 12
  199 2 2
  200 1 1
  201 2 2
  202 10 10
  203 24 24
  204 42 42
  205 14 14
  206 4 4
  207 1 1
  210 5 5
  211 3 3
  212 1 1
  215 4 4
  216 1 1
  217 55 55
  218 51 51
  219 13 13
  220 4 4
  221 1 1
  224 3 3
  225 1 1
  226 28 28
  227 5 5
  228 2 2
  229 1 1
  230 5 5
  231 23 23
  232 5 5
  233 13 13
  234 2 2
  235 1 1
  239 3 3
  240 1 1
  243 1 1
  244 1 1
  245 1 1
  246 4 4
  247 1 1
  257 1 1
  258 2 2
  272 2 2
  273 1 1
  274 1 1
  275 1 1
  284 1 1
  300 4 4
  301 1 1
  314 2 2
  316 3 3
  317 1 1
  318 4 4
  319 3 3
  320 1 1
  329 12 12
  330 3 3
  331 1 1
  404 3 3
  405 1 1
//