ACCESSION: MSBNK-RIKEN-PR010178
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$CHROMATOGRAPHY: RETENTION_INDEX 2058.7
AC$CHROMATOGRAPHY: RETENTION_TIME 527.629 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$SPLASH: splash10-00di-9620000000-1fd16b8e8608db3ef657
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  60 6 6
  61 7 7
  62 1 1
  63 1 1
  65 1 1
  66 7 7
  67 3 3
  68 1 1
  69 1 1
  70 6 6
  71 4 4
  72 17 17
  73 999 999
  74 90 90
  75 74 74
  76 6 6
  77 17 17
  78 2 2
  79 10 10
  80 2 2
  81 3 3
  82 6 6
  83 12 12
  84 5 5
  85 4 4
  86 5 5
  87 4 4
  88 3 3
  89 45 45
  90 4 4
  91 2 2
  92 1 1
  94 1 1
  95 2 2
  96 3 3
  97 2 2
  98 2 2
  99 5 5
  100 14 14
  101 18 18
  102 9 9
  103 74 74
  104 7 7
  105 8 8
  106 1 1
  109 1 1
  110 1 1
  111 2 2
  112 3 3
  113 9 9
  114 10 10
  115 6 6
  116 19 19
  117 74 74
  118 8 8
  119 6 6
  120 1 1
  125 1 1
  126 2 2
  127 5 5
  128 4 4
  129 77 77
  130 13 13
  131 19 19
  132 4 4
  133 34 34
  134 5 5
  135 3 3
  137 1 1
  139 1 1
  140 1 1
  141 3 3
  142 4 4
  143 9 9
  144 6 6
  145 2 2
  146 1 1
  147 190 190
  148 30 30
  149 19 19
  150 2 2
  151 1 1
  152 1 1
  153 1 1
  154 2 2
  155 3 3
  156 6 6
  157 49 49
  158 10 10
  159 43 43
  160 6 6
  161 3 3
  162 1 1
  163 4 4
  167 1 1
  168 2 2
  169 5 5
  170 3 3
  171 8 8
  172 3 3
  173 8 8
  174 2 2
  175 2 2
  177 1 1
  181 1 1
  182 1 1
  183 2 2
  184 1 1
  185 2 2
  186 3 3
  187 1 1
  188 1 1
  189 11 11
  190 4 4
  191 13 13
  192 2 2
  193 1 1
  195 1 1
  196 1 1
  199 1 1
  201 53 53
  202 22 22
  203 6 6
  204 19 19
  205 118 118
  206 24 24
  207 12 12
  208 2 2
  210 1 1
  213 4 4
  214 2 2
  215 1 1
  216 2 2
  217 25 25
  218 6 6
  219 2 2
  220 1 1
  221 3 3
  222 1 1
  227 1 1
  228 1 1
  229 16 16
  230 8 8
  231 4 4
  232 1 1
  242 1 1
  243 5 5
  244 3 3
  245 2 2
  246 3 3
  247 1 1
  257 1 1
  258 2 2
  259 1 1
  274 3 3
  275 1 1
  277 2 2
  278 1 1
  284 1 1
  285 2 2
  286 1 1
  291 3 3
  292 1 1
  303 2 2
  305 2 2
  307 1 1
  315 9 9
  316 2 2
  317 1 1
  318 3 3
  319 81 81
  320 25 25
  321 12 12
  322 2 2
  489 1 1
  594 1 1
  595 3 3
  596 2 2
  597 1 1
//