ACCESSION: MSBNK-RIKEN-PR010180
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$CHROMATOGRAPHY: RETENTION_INDEX 2073.4
AC$CHROMATOGRAPHY: RETENTION_TIME 530.434 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$SPLASH: splash10-00di-9620000000-8a3ade37d256b2bd4585
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  60 6 6
  61 8 8
  62 1 1
  63 1 1
  66 6 6
  67 3 3
  68 1 1
  69 1 1
  70 6 6
  71 5 5
  72 16 16
  73 999 999
  74 92 92
  75 77 77
  76 6 6
  77 14 14
  79 3 3
  80 2 2
  81 3 3
  82 5 5
  83 11 11
  84 5 5
  85 4 4
  86 17 17
  87 9 9
  88 3 3
  89 49 49
  90 5 5
  91 3 3
  92 1 1
  95 2 2
  96 3 3
  97 1 1
  98 2 2
  99 4 4
  100 17 17
  101 19 19
  102 15 15
  103 83 83
  104 8 8
  105 13 13
  106 1 1
  107 1 1
  108 1 1
  109 1 1
  110 1 1
  111 2 2
  112 3 3
  113 8 8
  114 20 20
  115 8 8
  116 20 20
  117 66 66
  118 9 9
  119 6 6
  120 1 1
  121 1 1
  124 1 1
  125 1 1
  126 2 2
  127 5 5
  128 5 5
  129 75 75
  130 12 12
  131 19 19
  132 5 5
  133 35 35
  134 5 5
  135 3 3
  138 1 1
  139 1 1
  140 2 2
  141 3 3
  142 4 4
  143 10 10
  144 10 10
  145 3 3
  146 1 1
  147 181 181
  148 29 29
  149 18 18
  150 2 2
  151 1 1
  152 1 1
  153 2 2
  154 2 2
  155 3 3
  156 6 6
  157 46 46
  158 9 9
  159 36 36
  160 6 6
  161 3 3
  162 2 2
  163 5 5
  164 1 1
  165 1 1
  167 1 1
  168 2 2
  169 3 3
  170 3 3
  171 12 12
  172 4 4
  173 10 10
  174 2 2
  175 2 2
  176 1 1
  177 1 1
  179 1 1
  180 1 1
  181 1 1
  182 1 1
  183 2 2
  184 1 1
  185 1 1
  186 3 3
  187 1 1
  188 1 1
  189 11 11
  190 4 4
  191 6 6
  192 1 1
  193 1 1
  194 1 1
  195 2 2
  198 1 1
  199 1 1
  200 1 1
  201 53 53
  202 36 36
  203 9 9
  204 17 17
  205 103 103
  206 21 21
  207 9 9
  208 1 1
  210 1 1
  213 3 3
  214 2 2
  215 1 1
  216 2 2
  217 27 27
  218 6 6
  219 2 2
  220 1 1
  221 3 3
  222 1 1
  227 1 1
  228 1 1
  229 14 14
  230 7 7
  231 4 4
  232 2 2
  233 1 1
  235 1 1
  241 1 1
  242 1 1
  243 7 7
  244 3 3
  245 3 3
  246 4 4
  247 1 1
  256 1 1
  257 1 1
  258 2 2
  259 1 1
  260 1 1
  270 1 1
  271 1 1
  274 5 5
  275 2 2
  276 1 1
  277 2 2
  278 1 1
  285 1 1
  286 1 1
  291 3 3
  292 1 1
  293 1 1
  300 1 1
  303 3 3
  304 1 1
  305 2 2
  306 1 1
  307 1 1
  315 6 6
  316 1 1
  317 1 1
  318 4 4
  319 69 69
  320 21 21
  321 10 10
  322 2 2
  333 1 1
  399 1 1
  489 1 1
  594 1 1
  595 3 3
  596 2 2
  597 1 1
//