ACCESSION: MSBNK-Osaka_Univ-OUF00374
RECORD_TITLE: N-Acetylneuraminic acid; GC-EI-TOF; MS; n TMS; RT:987.339 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$NAME: N-Acetylneuraminate
CH$NAME: N-Acetylneuraminic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₉NO₉
CH$EXACT_MASS: 309.10598
CH$SMILES: OCC(O)C(O)C([H])(O1)C(NC(C)=O)C(O)CC(O)(C(O)=O)1
CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1
CH$LINK: CAS 131-48-6
CH$LINK: CHEMSPIDER 10292217
CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2638.460
AC$CHROMATOGRAPHY: RETENTION_TIME 987.339 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kb-0940000000-ed2775a63dacf6981801
PK$NUM_PEAK: 325
PK$PEAK: m/z int. rel.int.
  85 27 27
  86 18 18
  87 22 22
  88 14 14
  89 228 228
  90 24 24
  91 16 16
  92 5 5
  93 2 2
  94 7 7
  95 3 3
  96 65 65
  97 9 9
  98 24 24
  99 38 38
  100 48 48
  101 128 128
  102 51 51
  103 567 567
  104 54 54
  105 33 33
  106 7 7
  107 13 13
  108 5 5
  109 5 5
  110 6 6
  111 11 11
  112 20 20
  113 23 23
  114 127 127
  115 57 57
  116 171 171
  117 367 367
  118 43 43
  119 30 30
  120 5 5
  121 2 2
  122 3 3
  123 20 20
  124 4 4
  125 8 8
  126 82 82
  127 28 28
  128 61 61
  129 196 196
  130 45 45
  131 115 115
  132 105 105
  133 519 519
  134 74 74
  135 31 31
  136 6 6
  137 5 5
  138 3 3
  139 5 5
  140 17 17
  141 18 18
  142 40 40
  143 59 59
  144 69 69
  145 23 23
  146 7 7
  147 999 999
  148 178 178
  149 114 114
  150 8 8
  151 5 5
  152 10 10
  153 17 17
  154 32 32
  155 21 21
  156 77 77
  157 110 110
  158 29 29
  159 11 11
  160 4 4
  161 11 11
  162 3 3
  163 17 17
  164 4 4
  165 3 3
  166 11 11
  167 15 15
  168 22 22
  169 17 17
  170 30 30
  171 13 13
  172 60 60
  173 17 17
  174 11 11
  175 8 8
  176 3 3
  177 8 8
  178 3 3
  179 5 5
  180 10 10
  181 19 19
  182 12 12
  183 11 11
  184 16 16
  185 5 5
  186 18 18
  187 7 7
  188 29 29
  189 50 50
  190 24 24
  191 55 55
  192 10 10
  193 8 8
  194 10 10
  195 24 24
  196 9 9
  197 6 6
  198 6 6
  199 4 4
  200 38 38
  201 9 9
  202 15 15
  203 14 14
  204 73 73
  205 197 197
  206 49 49
  207 38 38
  208 8 8
  209 5 5
  210 4 4
  211 5 5
  212 6 6
  213 2 2
  214 84 84
  215 29 29
  216 30 30
  217 265 265
  218 63 63
  219 29 29
  220 7 7
  221 25 25
  222 5 5
  223 7 7
  224 2 2
  225 3 3
  226 5 5
  227 41 41
  228 17 17
  229 30 30
  230 92 92
  231 35 35
  232 16 16
  233 5 5
  234 2 2
  236 3 3
  237 4 4
  238 1 1
  239 2 2
  240 8 8
  241 10 10
  242 7 7
  243 16 16
  244 26 26
  245 94 94
  246 205 205
  247 55 55
  248 23 23
  249 6 6
  250 2 2
  251 5 5
  253 8 8
  254 4 4
  255 6 6
  256 7 7
  257 1 1
  258 54 54
  259 26 26
  260 11 11
  261 28 28
  262 7 7
  263 3 3
  265 1 1
  266 3 3
  267 1 1
  268 3 3
  269 7 7
  270 4 4
  271 17 17
  272 9 9
  273 5 5
  274 5 5
  275 60 60
  276 15 15
  277 10 10
  278 3 3
  279 5 5
  280 3 3
  281 1 1
  283 4 4
  284 10 10
  285 20 20
  286 6 6
  287 3 3
  288 1 1
  289 6 6
  290 487 487
  291 174 174
  292 66 66
  293 15 15
  294 4 4
  295 2 2
  296 1 1
  297 4 4
  298 3 3
  300 5 5
  301 2 2
  302 4 4
  304 5 5
  305 5 5
  306 8 8
  307 20 20
  308 7 7
  309 3 3
  310 2 2
  313 9 9
  314 8 8
  315 4 4
  316 1 1
  317 2 2
  318 17 17
  319 151 151
  320 81 81
  321 31 31
  322 9 9
  323 2 2
  325 1 1
  330 1 1
  331 4 4
  332 11 11
  333 6 6
  334 5 5
  338 3 3
  340 1 1
  342 3 3
  343 5 5
  344 23 23
  345 15 15
  346 9 9
  347 12 12
  348 5 5
  349 3 3
  353 3 3
  355 2 2
  356 2 2
  358 2 2
  359 3 3
  360 3 3
  361 7 7
  362 1 1
  363 3 3
  364 2 2
  365 2 2
  368 1 1
  369 2 2
  370 2 2
  372 12 12
  373 14 14
  374 10 10
  375 7 7
  376 1 1
  377 1 1
  380 1 1
  384 1 1
  386 2 2
  388 5 5
  389 2 2
  391 6 6
  392 2 2
  396 2 2
  401 4 4
  402 6 6
  403 13 13
  404 21 21
  405 11 11
  406 3 3
  407 1 1
  409 1 1
  413 1 1
  416 1 1
  417 2 2
  418 1 1
  419 3 3
  422 1 1
  430 3 3
  431 1 1
  432 23 23
  433 183 183
  434 124 124
  435 48 48
  436 12 12
  437 6 6
  439 1 1
  444 2 2
  446 2 2
  448 1 1
  449 1 1
  451 1 1
  454 1 1
  456 1 1
  457 1 1
  459 1 1
  461 1 1
  462 14 14
  463 21 21
  464 13 13
  465 4 4
  466 4 4
  467 2 2
  468 1 1
  474 2 2
  475 7 7
  476 4 4
  477 2 2
  478 1 1
  481 1 1
  491 1 1
  492 2 2
  496 1 1
  500 1 1
//