ACCESSION: MSBNK-Osaka_Univ-OUF00366
RECORD_TITLE: N-Acetyl-D-glucosamine 6-phosphate; GC-EI-TOF; MS; n TMS; RT:942.4987761 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$CHROMATOGRAPHY: RETENTION_INDEX 2491.227
AC$CHROMATOGRAPHY: RETENTION_TIME 942.4987761 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000j-2934000000-4140d40b85c7474418f6
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  85 39 39
  86 78 78
  87 999 999
  88 49 49
  89 212 212
  90 6 6
  91 15 15
  96 55 55
  97 36 36
  98 4 4
  99 65 65
  100 141 141
  101 425 425
  102 40 40
  103 135 135
  104 18 18
  105 42 42
  106 6 6
  107 10 10
  108 2 2
  110 5 5
  111 25 25
  112 13 13
  113 123 123
  114 110 110
  115 64 64
  116 289 289
  117 108 108
  118 45 45
  119 26 26
  121 10 10
  125 6 6
  127 35 35
  128 58 58
  129 770 770
  130 87 87
  131 216 216
  132 47 47
  133 418 418
  134 32 32
  135 124 124
  137 110 110
  141 13 13
  142 25 25
  143 47 47
  144 104 104
  145 41 41
  146 8 8
  147 847 847
  148 107 107
  149 106 106
  150 8 8
  151 20 20
  153 42 42
  154 19 19
  156 5 5
  157 271 271
  158 47 47
  159 15 15
  162 4 4
  163 16 16
  165 2 2
  168 54 54
  169 33 33
  170 48 48
  171 29 29
  172 10 10
  173 12 12
  174 6 6
  178 16 16
  179 6 6
  180 12 12
  181 58 58
  186 31 31
  188 21 21
  189 25 25
  191 39 39
  193 19 19
  195 65 65
  196 5 5
  197 19 19
  198 25 25
  201 17 17
  202 21 21
  204 83 83
  205 25 25
  207 74 74
  209 6 6
  210 36 36
  211 444 444
  212 61 61
  213 12 12
  214 16 16
  215 22 22
  216 16 16
  217 184 184
  218 18 18
  221 12 12
  223 12 12
  225 86 86
  226 5 5
  227 118 118
  228 8 8
  229 20 20
  230 42 42
  231 113 113
  232 2 2
  237 17 17
  239 2 2
  243 142 142
  244 12 12
  248 2 2
  257 5 5
  259 8 8
  261 11 11
  269 16 16
  274 102 102
  275 5 5
  276 4 4
  285 34 34
  287 11 11
  295 2 2
  298 22 22
  299 554 554
  300 146 146
  301 92 92
  302 24 24
  303 13 13
  313 10 10
  314 32 32
  315 376 376
  316 99 99
  317 78 78
  318 31 31
  319 2 2
  324 2 2
  328 9 9
  331 2 2
  333 84 84
  334 6 6
  341 29 29
  343 10 10
  357 354 354
  358 101 101
  359 78 78
  360 2 2
  361 10 10
  362 12 12
  372 10 10
  383 8 8
  386 58 58
  387 594 594
  388 249 249
  389 119 119
  390 5 5
  391 12 12
  400 9 9
  414 8 8
  415 8 8
  421 4 4
  428 6 6
  434 5 5
  450 5 5
  454 6 6
  457 2 2
  466 2 2
  467 6 6
  471 29 29
  474 8 8
  492 2 2
//