ACCESSION: MSBNK-Osaka_Univ-OUF00363
RECORD_TITLE: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; n TMS; RT:792.843 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$CHROMATOGRAPHY: RETENTION_INDEX 2055.306
AC$CHROMATOGRAPHY: RETENTION_TIME 792.843 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0ktb-0931000000-943fefe13d3449a92db7
PK$NUM_PEAK: 260
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 27 27
  87 45 45
  88 23 23
  89 208 208
  90 22 22
  91 14 14
  92 5 5
  93 3 3
  94 6 6
  95 13 13
  96 20 20
  97 15 15
  98 13 13
  99 33 33
  100 72 72
  101 88 88
  102 49 49
  103 341 341
  104 41 41
  105 43 43
  106 8 8
  107 6 6
  108 4 4
  109 8 8
  110 6 6
  111 14 14
  112 21 21
  113 55 55
  114 55 55
  115 40 40
  116 100 100
  117 406 406
  118 52 52
  119 43 43
  120 8 8
  121 3 3
  122 2 2
  123 2 2
  124 2 2
  125 6 6
  126 17 17
  127 33 33
  128 26 26
  129 426 426
  130 73 73
  131 100 100
  132 33 33
  133 196 196
  134 33 33
  135 21 21
  136 2 2
  137 5 5
  138 2 2
  139 8 8
  140 10 10
  141 22 22
  142 27 27
  143 52 52
  144 37 37
  145 18 18
  146 7 7
  147 999 999
  148 172 172
  149 102 102
  150 14 14
  151 9 9
  152 7 7
  153 10 10
  154 18 18
  155 21 21
  156 36 36
  157 291 291
  158 64 64
  159 186 186
  160 34 34
  161 16 16
  162 8 8
  163 24 24
  164 5 5
  165 4 4
  166 4 4
  167 11 11
  168 17 17
  169 32 32
  170 26 26
  171 49 49
  172 22 22
  173 53 53
  174 15 15
  175 16 16
  176 6 6
  177 7 7
  178 3 3
  179 6 6
  180 5 5
  181 7 7
  182 7 7
  183 13 13
  184 5 5
  185 12 12
  186 23 23
  187 7 7
  188 9 9
  189 59 59
  190 30 30
  191 73 73
  192 17 17
  193 10 10
  194 4 4
  195 8 8
  196 6 6
  197 3 3
  198 5 5
  199 6 6
  200 5 5
  201 240 240
  202 126 126
  203 40 40
  204 93 93
  205 596 596
  206 127 127
  207 65 65
  208 12 12
  209 4 4
  210 4 4
  211 3 3
  212 3 3
  213 30 30
  214 13 13
  215 10 10
  216 11 11
  217 147 147
  218 36 36
  219 19 19
  220 4 4
  221 20 20
  222 6 6
  223 4 4
  224 1 1
  225 2 2
  226 2 2
  227 10 10
  228 7 7
  229 87 87
  230 47 47
  231 29 29
  232 13 13
  233 4 4
  235 2 2
  236 2 2
  237 2 2
  238 2 2
  239 2 2
  240 5 5
  241 5 5
  242 8 8
  243 35 35
  244 20 20
  245 22 22
  246 21 21
  247 8 8
  248 4 4
  251 1 1
  252 1 1
  253 1 1
  254 2 2
  255 6 6
  256 5 5
  257 8 8
  258 15 15
  259 5 5
  260 5 5
  261 3 3
  263 1 1
  265 2 2
  266 2 2
  267 1 1
  268 3 3
  269 6 6
  270 5 5
  271 5 5
  272 3 3
  273 2 2
  274 23 23
  275 9 9
  276 4 4
  277 12 12
  278 5 5
  279 3 3
  280 1 1
  281 1 1
  284 5 5
  285 13 13
  286 6 6
  287 3 3
  291 17 17
  292 7 7
  293 2 2
  294 1 1
  296 1 1
  300 1 1
  301 3 3
  303 12 12
  304 5 5
  305 13 13
  306 7 7
  307 7 7
  308 3 3
  309 3 3
  310 3 3
  311 3 3
  315 54 54
  316 19 19
  317 8 8
  318 12 12
  319 430 430
  320 163 163
  321 77 77
  322 23 23
  323 4 4
  324 1 1
  326 1 1
  329 1 1
  332 4 4
  333 3 3
  334 2 2
  337 1 1
  341 2 2
  342 1 1
  343 1 1
  344 2 2
  345 3 3
  346 2 2
  347 1 1
  350 2 2
  357 1 1
  358 1 1
  359 2 2
  360 1 1
  371 1 1
  372 1 1
  373 2 2
  374 1 1
  375 1 1
  386 1 1
  388 1 1
  399 2 2
  400 2 2
  401 1 1
  405 2 2
  415 1 1
  417 1 1
  431 1 1
  433 1 1
  434 1 1
  489 5 5
  490 4 4
  491 2 2
  492 1 1
//