ACCESSION: MSBNK-RIKEN-PR010179
RECORD_TITLE: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 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$NAME: N-Acetyl-D-glucosamine
CH$NAME: GlcNAc
CH$NAME: N-Acetylchitosamine
CH$NAME: 2-Acetamido-2-deoxy-D-glucose
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$LINK: CHEBI 17411
CH$LINK: KEGG C00140
CH$LINK: NIKKAJI J81.413J
CH$LINK: PUBCHEM 3440
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$CHROMATOGRAPHY: RETENTION_INDEX 2065.2
AC$CHROMATOGRAPHY: RETENTION_TIME 528.883 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C20H47NO6Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 509.24804
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9620000000-ceed8b621b338130ce76
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
  60 17 17
  61 11 11
  62 1 1
  65 1 1
  66 7 7
  67 4 4
  68 1 1
  69 5 5
  70 8 8
  71 6 6
  72 27 27
  73 999 999
  74 94 94
  75 108 108
  76 10 10
  77 12 12
  78 3 3
  79 18 18
  80 4 4
  81 6 6
  82 9 9
  83 11 11
  84 8 8
  85 7 7
  86 5 5
  87 177 177
  88 12 12
  89 47 47
  90 5 5
  91 3 3
  92 1 1
  93 1 1
  94 1 1
  95 2 2
  96 4 4
  97 8 8
  98 4 4
  99 15 15
  100 14 14
  101 19 19
  102 6 6
  103 87 87
  104 8 8
  105 9 9
  106 2 2
  107 2 2
  108 1 1
  109 3 3
  110 5 5
  111 5 5
  112 7 7
  113 13 13
  114 8 8
  115 10 10
  116 29 29
  117 79 79
  118 10 10
  119 8 8
  120 1 1
  121 1 1
  122 1 1
  123 3 3
  124 1 1
  125 1 1
  126 3 3
  127 6 6
  128 8 8
  129 136 136
  130 27 27
  131 32 32
  132 14 14
  133 47 47
  134 7 7
  135 5 5
  136 1 1
  137 5 5
  138 2 2
  139 1 1
  140 2 2
  141 12 12
  142 7 7
  143 18 18
  144 9 9
  145 3 3
  146 1 1
  147 188 188
  148 31 31
  149 21 21
  150 2 2
  151 2 2
  152 1 1
  153 9 9
  154 9 9
  155 6 6
  156 4 4
  157 32 32
  158 18 18
  159 4 4
  160 2 2
  161 2 2
  162 1 1
  163 4 4
  164 1 1
  165 1 1
  166 1 1
  167 2 2
  168 3 3
  169 6 6
  170 6 6
  171 21 21
  172 5 5
  173 49 49
  174 9 9
  175 5 5
  176 1 1
  177 2 2
  178 1 1
  179 3 3
  180 1 1
  181 2 2
  182 1 1
  183 2 2
  184 2 2
  185 4 4
  186 7 7
  187 2 2
  188 1 1
  189 18 18
  190 5 5
  191 4 4
  192 1 1
  195 3 3
  196 2 2
  197 2 2
  198 2 2
  199 1 1
  200 7 7
  201 6 6
  202 96 96
  203 17 17
  204 22 22
  205 81 81
  206 16 16
  207 8 8
  208 1 1
  209 1 1
  210 4 4
  211 2 2
  212 3 3
  213 14 14
  214 3 3
  215 3 3
  216 1 1
  217 28 28
  218 8 8
  219 3 3
  221 3 3
  222 1 1
  223 1 1
  225 1 1
  227 3 3
  228 1 1
  229 9 9
  230 3 3
  231 17 17
  232 4 4
  233 1 1
  237 2 2
  238 3 3
  239 1 1
  240 1 1
  242 1 1
  243 22 22
  244 5 5
  245 2 2
  246 3 3
  247 1 1
  255 4 4
  256 1 1
  260 1 1
  268 1 1
  269 4 4
  270 1 1
  271 1 1
  273 2 2
  274 22 22
  275 6 6
  276 2 2
  277 2 2
  285 3 3
  286 1 1
  291 2 2
  292 1 1
  300 1 1
  301 1 1
  302 1 1
  303 1 1
  305 2 2
  306 1 1
  307 1 1
  312 1 1
  318 1 1
  319 34 34
  320 11 11
  321 5 5
  322 1 1
  327 2 2
  328 1 1
  332 1 1
  333 18 18
  334 5 5
  335 2 2
  345 2 2
  523 2 2
  524 1 1
//