ACCESSION: MSBNK-Osaka_Univ-OUF00120
RECORD_TITLE: Ascorbic acid; GC-EI-TOF; MS; n TMS; RT:746.643 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$NAME: Ascorbic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₈O₆
CH$EXACT_MASS: 176.03209
CH$SMILES: OCC([H])(O)C(O1)C(O)=C(O)C(=O)1
CH$IUPAC: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
CH$LINK: CAS 50-81-7
CH$LINK: CHEBI 29073
CH$LINK: CHEMSPIDER 10189562
CH$LINK: INCHIKEY CIWBSHSKHKDKBQ-JLAZNSOCSA-N
CH$LINK: COMPTOX DTXSID5020106

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$CHROMATOGRAPHY: RETENTION_INDEX 1935.741
AC$CHROMATOGRAPHY: RETENTION_TIME 746.643 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0912000000-baa8cffda0478e1bc197
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 5 5
  87 19 19
  88 15 15
  89 86 86
  90 9 9
  91 6 6
  92 3 3
  93 6 6
  94 2 2
  95 16 16
  96 4 4
  97 10 10
  98 5 5
  99 32 32
  100 6 6
  101 45 45
  102 13 13
  103 79 79
  104 9 9
  105 14 14
  106 3 3
  107 2 2
  109 4 4
  111 10 10
  112 3 3
  113 13 13
  114 6 6
  115 27 27
  116 10 10
  117 488 488
  118 49 49
  119 41 41
  120 4 4
  121 2 2
  123 7 7
  124 1 1
  125 6 6
  126 1 1
  127 25 25
  128 6 6
  129 16 16
  130 3 3
  131 67 67
  132 15 15
  133 226 226
  134 34 34
  135 27 27
  136 4 4
  137 3 3
  139 2 2
  140 7 7
  141 19 19
  142 43 43
  143 39 39
  144 5 5
  145 7 7
  146 3 3
  147 999 999
  148 162 162
  149 135 135
  150 19 19
  151 10 10
  152 1 1
  153 10 10
  154 2 2
  155 8 8
  156 5 5
  157 20 20
  158 2 2
  159 8 8
  160 2 2
  161 5 5
  163 7 7
  164 1 1
  165 1 1
  166 1 1
  167 6 6
  168 3 3
  169 30 30
  170 21 21
  171 11 11
  172 2 2
  173 11 11
  174 3 3
  175 9 9
  176 4 4
  177 8 8
  178 1 1
  179 2 2
  180 1 1
  181 2 2
  183 6 6
  184 1 1
  185 5 5
  186 2 2
  187 6 6
  188 2 2
  189 15 15
  190 7 7
  191 15 15
  192 3 3
  193 6 6
  194 1 1
  195 2 2
  197 9 9
  198 1 1
  199 11 11
  200 2 2
  201 11 11
  202 2 2
  203 3 3
  204 9 9
  205 173 173
  206 36 36
  207 36 36
  208 7 7
  209 5 5
  210 1 1
  211 1 1
  213 3 3
  214 5 5
  215 50 50
  216 17 17
  217 17 17
  218 2 2
  219 1 1
  221 40 40
  222 11 11
  223 6 6
  227 3 3
  228 1 1
  229 5 5
  230 5 5
  231 8 8
  232 2 2
  233 1 1
  235 1 1
  241 8 8
  242 3 3
  243 14 14
  244 11 11
  245 8 8
  246 2 2
  254 2 2
  255 3 3
  256 1 1
  257 19 19
  258 21 21
  259 33 33
  260 23 23
  261 7 7
  262 1 1
  269 5 5
  270 1 1
  271 6 6
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  285 2 2
  286 1 1
  287 1 1
  289 4 4
  290 2 2
  291 1 1
  302 1 1
  303 23 23
  304 35 35
  305 24 24
  306 12 12
  307 4 4
  309 1 1
  315 2 2
  316 2 2
  317 4 4
  318 3 3
  319 1 1
  320 1 1
  330 2 2
  331 34 34
  332 284 284
  333 106 106
  334 49 49
  335 13 13
  336 3 3
  339 1 1
  343 1 1
  344 2 2
  345 28 28
  346 18 18
  347 7 7
  348 3 3
  358 2 2
  359 31 31
  360 16 16
  361 18 18
  362 7 7
  363 1 1
  373 4 4
  374 36 36
  375 18 18
  376 9 9
  377 2 2
  378 1 1
  404 1 1
  405 3 3
  406 1 1
  407 1 1
  419 5 5
  420 4 4
  448 2 2
  449 13 13
  450 6 6
  451 3 3
  452 1 1
  461 1 1
  464 3 3
  465 2 2
//