ACCESSION: MSBNK-Osaka_Univ-OUF00365
RECORD_TITLE: N-Acetyl-D-glucosamine 6-phosphate; GC-EI-TOF; MS; n TMS; RT:934.3568768 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$NAME: N-Acetyl-D-Glucosamine-6-Phosphate
CH$NAME: N-Acetyl-D-glucosamine 6-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₆NO₉P
CH$EXACT_MASS: 301.05627
CH$SMILES: CC(=O)NC(C(O)1)C(O)C(O)C(O1)COP(O)(O)=O
CH$IUPAC: InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1
CH$LINK: CAS 18191-20-3
CH$LINK: CHEMSPIDER 389821
CH$LINK: KEGG C06376
CH$LINK: PUBCHEM CID:440996
CH$LINK: INCHIKEY BRGMHAYQAZFZDJ-RTRLPJTCSA-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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 2465.664
AC$CHROMATOGRAPHY: RETENTION_TIME 934.3568768 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000j-2943000000-e2bb568a8e9b660ec0be
PK$NUM_PEAK: 283
PK$PEAK: m/z int. rel.int.
  85 54 54
  86 22 22
  87 999 999
  88 59 59
  89 187 187
  90 27 27
  91 30 30
  92 2 2
  93 10 10
  94 12 12
  95 10 10
  96 51 51
  97 55 55
  98 27 27
  99 101 101
  100 96 96
  101 337 337
  102 60 60
  103 140 140
  104 14 14
  105 43 43
  106 13 13
  107 18 18
  108 6 6
  109 24 24
  110 28 28
  111 45 45
  112 57 57
  113 146 146
  114 52 52
  115 79 79
  116 282 282
  117 117 117
  118 28 28
  119 49 49
  120 13 13
  121 21 21
  122 11 11
  123 25 25
  124 8 8
  125 11 11
  126 20 20
  127 47 47
  128 64 64
  129 758 758
  130 126 126
  131 185 185
  132 67 67
  133 386 386
  134 58 58
  135 102 102
  136 10 10
  137 96 96
  138 23 23
  139 18 18
  140 13 13
  141 73 73
  142 55 55
  143 137 137
  144 74 74
  145 27 27
  146 9 9
  147 758 758
  148 141 141
  149 114 114
  150 17 17
  151 53 53
  152 14 14
  153 69 69
  154 30 30
  155 53 53
  156 45 45
  157 253 253
  158 136 136
  159 43 43
  160 8 8
  161 5 5
  162 4 4
  163 19 19
  164 7 7
  165 20 20
  166 7 7
  167 21 21
  168 49 49
  169 44 44
  170 44 44
  171 73 73
  172 24 24
  173 55 55
  174 19 19
  175 8 8
  177 7 7
  178 8 8
  179 43 43
  180 13 13
  181 73 73
  182 26 26
  183 43 43
  184 15 15
  185 28 28
  186 38 38
  187 11 11
  188 7 7
  189 88 88
  190 26 26
  191 52 52
  192 4 4
  193 50 50
  194 11 11
  195 99 99
  196 38 38
  197 42 42
  198 12 12
  199 11 11
  200 45 45
  201 39 39
  202 68 68
  203 34 34
  204 69 69
  205 22 22
  206 9 9
  207 95 95
  208 21 21
  209 26 26
  210 42 42
  211 398 398
  212 100 100
  213 83 83
  214 19 19
  215 38 38
  216 17 17
  217 194 194
  218 57 57
  219 16 16
  220 8 8
  221 28 28
  222 5 5
  223 8 8
  224 7 7
  225 119 119
  226 20 20
  227 123 123
  228 37 37
  229 37 37
  230 38 38
  231 133 133
  232 19 19
  233 6 6
  234 3 3
  237 39 39
  238 18 18
  239 14 14
  240 5 5
  241 19 19
  242 10 10
  243 177 177
  244 39 39
  245 15 15
  246 10 10
  247 7 7
  250 2 2
  251 3 3
  252 1 1
  253 48 48
  254 11 11
  255 16 16
  256 4 4
  257 4 4
  258 6 6
  260 2 2
  266 3 3
  267 1 1
  268 10 10
  269 65 65
  270 15 15
  271 10 10
  274 86 86
  275 18 18
  276 8 8
  277 1 1
  283 27 27
  284 9 9
  285 43 43
  286 17 17
  287 5 5
  288 2 2
  289 1 1
  291 1 1
  297 3 3
  298 18 18
  299 484 484
  300 165 165
  301 97 97
  302 18 18
  303 12 12
  304 1 1
  305 4 4
  306 1 1
  308 2 2
  310 4 4
  311 10 10
  312 9 9
  313 21 21
  314 21 21
  315 315 315
  316 96 96
  317 59 59
  318 13 13
  319 6 6
  323 2 2
  325 2 2
  326 1 1
  327 16 16
  328 21 21
  329 7 7
  330 4 4
  331 2 2
  332 4 4
  333 52 52
  334 13 13
  335 3 3
  341 43 43
  342 14 14
  343 16 16
  344 5 5
  345 2 2
  346 4 4
  348 6 6
  355 1 1
  356 21 21
  357 317 317
  358 116 116
  359 73 73
  360 21 21
  361 23 23
  362 6 6
  363 3 3
  367 1 1
  370 10 10
  371 4 4
  372 5 5
  373 12 12
  374 7 7
  375 1 1
  380 2 2
  383 4 4
  384 2 2
  385 4 4
  386 93 93
  387 622 622
  388 279 279
  389 178 178
  390 55 55
  391 18 18
  396 2 2
  400 1 1
  403 1 1
  404 1 1
  405 1 1
  406 2 2
  419 2 2
  428 1 1
  430 1 1
  433 8 8
  434 3 3
  435 1 1
  437 2 2
  441 1 1
  447 1 1
  448 1 1
  449 2 2
  451 1 1
  457 1 1
  459 4 4
  465 2 2
  470 5 5
  471 58 58
  472 32 32
  473 16 16
  474 6 6
  475 4 4
  479 1 1
  490 1 1
//