ACCESSION: MSBNK-Osaka_Univ-OUF00373
RECORD_TITLE: N-Acetylneuraminic acid; GC-EI-TOF; MS; n TMS; RT:977.256 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$CHROMATOGRAPHY: RETENTION_INDEX 2604.282
AC$CHROMATOGRAPHY: RETENTION_TIME 977.256 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kb-0941000000-edb49892edcc8c9197dc
PK$NUM_PEAK: 367
PK$PEAK: m/z int. rel.int.
  85 28 28
  86 26 26
  87 28 28
  88 25 25
  89 240 240
  90 31 31
  91 20 20
  92 8 8
  93 12 12
  94 17 17
  95 10 10
  96 80 80
  97 19 19
  98 41 41
  99 52 52
  100 68 68
  101 122 122
  102 44 44
  103 628 628
  104 73 73
  105 44 44
  106 24 24
  107 25 25
  108 18 18
  109 16 16
  110 16 16
  111 24 24
  112 41 41
  113 34 34
  114 72 72
  115 78 78
  116 295 295
  117 415 415
  118 67 67
  119 43 43
  120 13 13
  121 10 10
  122 21 21
  123 29 29
  124 13 13
  125 9 9
  126 85 85
  127 34 34
  128 97 97
  129 251 251
  130 74 74
  131 235 235
  132 153 153
  133 498 498
  134 76 76
  135 61 61
  136 12 12
  137 9 9
  138 24 24
  139 13 13
  140 33 33
  141 25 25
  142 63 63
  143 116 116
  144 120 120
  145 49 49
  146 19 19
  147 999 999
  148 180 180
  149 138 138
  150 24 24
  151 25 25
  152 20 20
  153 28 28
  154 56 56
  155 60 60
  156 78 78
  157 98 98
  158 83 83
  159 28 28
  160 17 17
  161 17 17
  162 5 5
  163 45 45
  164 10 10
  165 11 11
  166 20 20
  167 38 38
  168 43 43
  169 34 34
  170 51 51
  171 63 63
  172 62 62
  173 120 120
  174 43 43
  175 29 29
  176 9 9
  177 10 10
  178 5 5
  179 10 10
  180 14 14
  181 42 42
  182 28 28
  183 39 39
  184 39 39
  185 22 22
  186 79 79
  187 23 23
  188 14 14
  189 64 64
  190 40 40
  191 52 52
  192 14 14
  193 20 20
  194 20 20
  195 34 34
  196 23 23
  197 27 27
  198 33 33
  199 12 12
  200 37 37
  201 19 19
  202 20 20
  203 56 56
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  205 194 194
  206 52 52
  207 52 52
  208 15 15
  209 13 13
  210 29 29
  211 15 15
  212 17 17
  213 21 21
  214 18 18
  215 22 22
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  217 589 589
  218 142 142
  219 66 66
  220 15 15
  221 39 39
  222 17 17
  223 19 19
  224 12 12
  225 22 22
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  228 34 34
  229 40 40
  230 37 37
  231 26 26
  232 23 23
  233 10 10
  234 4 4
  235 4 4
  236 4 4
  237 16 16
  238 6 6
  239 15 15
  240 20 20
  241 14 14
  242 16 16
  243 24 24
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  247 147 147
  248 68 68
  249 16 16
  250 5 5
  251 5 5
  252 3 3
  253 43 43
  254 21 21
  255 12 12
  256 15 15
  257 10 10
  258 80 80
  259 61 61
  260 38 38
  261 21 21
  262 7 7
  263 4 4
  264 2 2
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  270 14 14
  271 57 57
  272 48 48
  273 21 21
  274 24 24
  275 11 11
  276 5 5
  277 11 11
  278 9 9
  279 6 6
  280 3 3
  281 4 4
  282 3 3
  283 20 20
  284 32 32
  285 25 25
  286 15 15
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  291 82 82
  292 35 35
  293 13 13
  294 5 5
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  299 5 5
  300 43 43
  301 17 17
  302 7 7
  303 4 4
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  314 29 29
  315 16 16
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  318 14 14
  319 78 78
  320 41 41
  321 21 21
  322 7 7
  323 3 3
  324 1 1
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  331 20 20
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  414 1 1
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  423 1 1
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  446 1 1
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  467 1 1
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  475 3 3
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  477 1 1
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  479 2 2
  480 5 5
  481 3 3
  482 1 1
//