MassBank Record: KZ000248



 N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000248
RECORD_TITLE: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP:147
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01612_P000110

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: KEGG C00140 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: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 2030.5 AC$CHROMATOGRAPHY: RETENTION_TIME 931.312 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0ktb-1931000000-1c4cb4ec9b01c3571b7d PK$NUM_PEAK: 273 PK$PEAK: m/z int. rel.int. 82 30 30 83 63 63 84 30 30 85 26 26 86 39 39 87 88 88 88 22 22 89 268 268 90 25 25 91 14 14 92 3 3 93 4 4 94 5 5 95 12 12 96 20 20 97 14 14 98 14 14 99 32 32 100 79 79 101 102 102 102 54 54 103 410 410 104 42 42 105 51 51 106 8 8 107 5 5 108 4 4 109 9 9 110 7 7 111 15 15 112 20 20 113 53 53 114 65 65 115 40 40 116 111 111 117 399 399 118 47 47 119 36 36 120 6 6 121 4 4 122 3 3 123 4 4 124 3 3 125 7 7 126 14 14 127 30 30 128 24 24 129 443 443 130 74 74 131 107 107 132 28 28 133 180 180 134 27 27 135 17 17 136 2 2 137 7 7 138 4 4 139 6 6 140 9 9 141 20 20 142 24 24 143 49 49 144 38 38 145 15 15 146 6 6 147 999 999 148 163 163 149 101 101 150 12 12 151 7 7 152 7 7 153 12 12 154 17 17 155 19 19 156 32 32 157 244 244 158 54 54 159 183 183 160 29 29 161 13 13 162 7 7 163 20 20 164 4 4 165 4 4 166 4 4 167 9 9 168 14 14 169 29 29 170 24 24 171 50 50 172 19 19 173 58 58 174 14 14 175 14 14 176 4 4 177 7 7 178 3 3 179 5 5 180 4 4 181 7 7 182 7 7 183 14 14 184 6 6 185 10 10 186 17 17 187 7 7 188 8 8 189 54 54 190 20 20 191 59 59 192 12 12 193 7 7 194 3 3 195 9 9 196 6 6 197 4 4 198 4 4 199 6 6 200 6 6 201 241 241 202 125 125 203 37 37 204 86 86 205 526 526 206 106 106 207 55 55 208 8 8 209 4 4 210 7 7 211 4 4 212 4 4 213 33 33 214 12 12 215 9 9 216 9 9 217 138 138 218 31 31 219 15 15 220 4 4 221 17 17 222 5 5 223 3 3 224 2 2 225 2 2 226 2 2 227 9 9 228 6 6 229 74 74 230 39 39 231 26 26 232 10 10 233 4 4 234 2 2 235 2 2 236 1 1 237 3 3 238 2 2 239 2 2 240 3 3 241 4 4 242 8 8 243 32 32 244 16 16 245 17 17 246 18 18 247 6 6 248 2 2 249 1 1 250 1 1 251 2 2 252 1 1 253 1 1 254 2 2 255 5 5 256 4 4 257 6 6 258 11 11 259 5 5 260 5 5 261 1 1 262 1 1 263 1 1 265 2 2 267 1 1 268 3 3 269 5 5 270 5 5 271 4 4 272 3 3 273 3 3 274 20 20 275 8 8 276 4 4 277 10 10 278 4 4 279 2 2 281 1 1 282 1 1 283 1 1 284 5 5 285 11 11 286 5 5 287 2 2 288 1 1 290 2 2 291 14 14 292 4 4 293 3 3 294 1 1 295 1 1 297 1 1 299 1 1 300 3 3 301 2 2 302 2 2 303 11 11 304 4 4 305 11 11 306 4 4 307 5 5 308 1 1 309 2 2 310 3 3 311 1 1 314 3 3 315 38 38 316 11 11 317 5 5 318 20 20 319 315 315 320 98 98 321 47 47 322 10 10 323 2 2 327 1 1 328 1 1 331 1 1 332 3 3 333 5 5 334 2 2 341 1 1 342 1 1 343 1 1 344 1 1 345 3 3 346 1 1 347 1 1 358 1 1 359 1 1 360 1 1 361 1 1 372 1 1 373 1 1 374 2 2 375 1 1 376 1 1 384 1 1 385 1 1 399 3 3 400 1 1 401 1 1 405 2 2 406 1 1 417 1 1 431 1 1 432 1 1 433 1 1 448 1 1 488 1 1 489 5 5 490 3 3 491 2 2 492 1 1 //

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