ACCESSION: MSBNK-Osaka_Univ-OUF00364
RECORD_TITLE: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; n TMS; RT:796.388 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$NAME: N-Acetyl-D-glucosamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₅NO₆
CH$EXACT_MASS: 221.08994
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1
CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
CH$LINK: CAS 7512-17-6
CH$LINK: CHEBI 506227
CH$LINK: CHEMSPIDER 18011581
CH$LINK: INCHIKEY OVRNDRQMDRJTHS-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$CHROMATOGRAPHY: RETENTION_INDEX 2064.708
AC$CHROMATOGRAPHY: RETENTION_TIME 796.388 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f9j-1930000000-388fd70c48f209a58653
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 20 20
  87 812 812
  88 57 57
  89 217 217
  90 25 25
  91 16 16
  92 3 3
  93 8 8
  94 9 9
  95 14 14
  96 25 25
  97 50 50
  98 22 22
  99 83 83
  100 67 67
  101 90 90
  102 30 30
  103 392 392
  104 42 42
  105 43 43
  106 11 11
  107 10 10
  108 7 7
  109 14 14
  110 27 27
  111 28 28
  112 34 34
  113 69 69
  114 31 31
  115 50 50
  116 149 149
  117 426 426
  118 60 60
  119 44 44
  120 9 9
  121 6 6
  122 9 9
  123 21 21
  124 7 7
  125 10 10
  126 19 19
  127 33 33
  128 42 42
  129 755 755
  130 157 157
  131 163 163
  132 77 77
  133 250 250
  134 38 38
  135 33 33
  136 5 5
  137 30 30
  138 13 13
  139 11 11
  140 12 12
  141 72 72
  142 40 40
  143 98 98
  144 49 49
  145 22 22
  146 9 9
  147 999 999
  148 176 176
  149 117 117
  150 17 17
  151 15 15
  152 10 10
  153 54 54
  154 48 48
  155 38 38
  156 27 27
  157 195 195
  158 105 105
  159 27 27
  160 15 15
  161 15 15
  162 6 6
  163 20 20
  164 4 4
  165 8 8
  166 5 5
  167 14 14
  168 18 18
  169 35 35
  170 37 37
  171 110 110
  172 38 38
  173 285 285
  174 52 52
  175 30 30
  176 8 8
  177 10 10
  178 5 5
  179 19 19
  180 8 8
  181 12 12
  182 12 12
  183 18 18
  184 11 11
  185 24 24
  186 42 42
  187 14 14
  188 7 7
  189 90 90
  190 30 30
  191 29 29
  192 7 7
  193 6 6
  194 3 3
  195 19 19
  196 14 14
  197 12 12
  198 13 13
  199 7 7
  200 44 44
  201 27 27
  202 515 515
  203 98 98
  204 108 108
  205 423 423
  206 90 90
  207 50 50
  208 9 9
  209 8 8
  210 22 22
  211 13 13
  212 21 21
  213 83 83
  214 24 24
  215 21 21
  216 9 9
  217 156 156
  218 44 44
  219 20 20
  220 4 4
  221 18 18
  222 7 7
  223 7 7
  224 6 6
  225 13 13
  226 5 5
  227 24 24
  228 8 8
  229 57 57
  230 22 22
  231 93 93
  232 23 23
  233 9 9
  234 2 2
  237 17 17
  238 24 24
  239 10 10
  240 6 6
  241 3 3
  242 6 6
  243 127 127
  244 31 31
  245 15 15
  246 21 21
  247 8 8
  248 3 3
  249 1 1
  253 2 2
  254 1 1
  255 29 29
  256 8 8
  257 5 5
  258 3 3
  259 2 2
  260 9 9
  261 2 2
  262 2 2
  263 1 1
  267 1 1
  268 5 5
  269 27 27
  270 11 11
  271 6 6
  272 3 3
  273 4 4
  274 113 113
  275 37 37
  276 18 18
  277 13 13
  278 5 5
  279 2 2
  283 2 2
  284 3 3
  285 19 19
  286 9 9
  287 5 5
  288 2 2
  289 1 1
  291 15 15
  292 6 6
  293 3 3
  296 2 2
  297 2 2
  299 4 4
  300 9 9
  301 12 12
  302 5 5
  303 12 12
  304 6 6
  305 18 18
  306 8 8
  307 8 8
  308 2 2
  309 1 1
  311 1 1
  312 6 6
  313 3 3
  314 2 2
  315 1 1
  317 1 1
  318 5 5
  319 209 209
  320 78 78
  321 36 36
  322 9 9
  323 1 1
  326 1 1
  327 15 15
  328 6 6
  329 3 3
  330 1 1
  332 2 2
  333 91 91
  334 36 36
  335 14 14
  336 3 3
  343 5 5
  344 1 1
  345 15 15
  346 5 5
  347 2 2
  358 2 2
  359 4 4
  360 2 2
  365 1 1
  374 2 2
  375 1 1
  391 1 1
  392 1 1
  402 1 1
  417 3 3
  418 2 2
  433 3 3
  434 3 3
//