ACCESSION: MSBNK-Osaka_Univ-OUF00073
RECORD_TITLE: 5-Dehydroquinic acid; GC-EI-TOF; MS; n TMS; RT:719.580 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$NAME: 5-Dehydroquinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₀O₆
CH$EXACT_MASS: 190.04774
CH$SMILES: OC(=O)C(O)(C1)CC(=O)C(O)C(O)1
CH$IUPAC: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
CH$LINK: CAS 10534-44-8
CH$LINK: CHEBI 17947 32364
CH$LINK: CHEMSPIDER 388474
CH$LINK: KEGG C00944
CH$LINK: PUBCHEM CID:439351
CH$LINK: INCHIKEY WVMWZWGZRAXUBK-SYTVJDICSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1868.764
AC$CHROMATOGRAPHY: RETENTION_TIME 719.580 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-1931000000-57530b3291dd2e565178
PK$NUM_PEAK: 306
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 12 12
  87 20 20
  88 11 11
  89 360 360
  90 37 37
  91 30 30
  92 9 9
  93 9 9
  94 27 27
  95 12 12
  96 38 38
  97 17 17
  98 38 38
  99 43 43
  100 55 55
  101 69 69
  102 27 27
  103 79 79
  104 15 15
  105 28 28
  106 43 43
  107 15 15
  108 15 15
  109 7 7
  110 8 8
  111 17 17
  112 9 9
  113 34 34
  114 17 17
  115 48 48
  116 27 27
  117 54 54
  118 13 13
  119 32 32
  120 9 9
  121 6 6
  122 12 12
  123 7 7
  124 54 54
  125 14 14
  126 17 17
  127 23 23
  128 79 79
  129 79 79
  130 20 20
  131 119 119
  132 26 26
  133 335 335
  134 248 248
  135 53 53
  136 18 18
  137 7 7
  138 11 11
  139 8 8
  140 108 108
  141 67 67
  142 29 29
  143 156 156
  144 35 35
  145 21 21
  146 8 8
  147 999 999
  148 167 167
  149 129 129
  150 29 29
  151 16 16
  152 28 28
  153 16 16
  154 18 18
  155 20 20
  156 19 19
  157 23 23
  158 20 20
  159 15 15
  160 5 5
  161 10 10
  162 4 4
  163 65 65
  164 49 49
  165 25 25
  166 22 22
  167 10 10
  168 62 62
  169 111 111
  170 30 30
  171 19 19
  172 36 36
  173 17 17
  174 13 13
  175 9 9
  176 4 4
  177 10 10
  178 19 19
  179 14 14
  180 70 70
  181 23 23
  182 15 15
  183 7 7
  184 7 7
  185 10 10
  186 7 7
  187 5 5
  188 4 4
  189 36 36
  190 19 19
  191 123 123
  192 32 32
  193 19 19
  194 15 15
  195 13 13
  196 221 221
  197 52 52
  198 20 20
  199 7 7
  200 22 22
  201 13 13
  202 6 6
  203 7 7
  204 14 14
  205 8 8
  206 6 6
  207 15 15
  208 233 233
  209 45 45
  210 90 90
  211 20 20
  212 15 15
  213 5 5
  214 17 17
  215 14 14
  216 8 8
  217 92 92
  218 21 21
  219 11 11
  220 3 3
  221 18 18
  222 14 14
  223 10 10
  224 485 485
  225 87 87
  226 47 47
  227 12 12
  228 16 16
  229 14 14
  230 11 11
  231 10 10
  232 5 5
  233 4 4
  234 2 2
  235 1 1
  236 3 3
  237 12 12
  238 21 21
  239 11 11
  240 26 26
  241 12 12
  242 26 26
  243 18 18
  244 13 13
  245 15 15
  246 5 5
  247 3 3
  248 1 1
  249 5 5
  250 2 2
  251 2 2
  252 10 10
  253 13 13
  254 35 35
  255 14 14
  256 13 13
  257 7 7
  258 13 13
  259 37 37
  260 11 11
  261 5 5
  262 2 2
  263 1 1
  264 1 1
  265 2 2
  266 6 6
  267 4 4
  268 38 38
  269 32 32
  270 33 33
  271 13 13
  272 6 6
  273 3 3
  274 10 10
  275 5 5
  276 2 2
  280 7 7
  281 8 8
  282 9 9
  283 6 6
  284 28 28
  285 14 14
  286 20 20
  287 8 8
  288 4 4
  289 2 2
  290 1 1
  291 1 1
  292 1 1
  295 2 2
  296 67 67
  297 21 21
  298 16 16
  299 6 6
  300 94 94
  301 28 28
  302 16 16
  303 5 5
  304 2 2
  305 2 2
  306 1 1
  307 1 1
  310 1 1
  311 1 1
  312 9 9
  313 5 5
  314 76 76
  315 21 21
  316 11 11
  317 3 3
  318 2 2
  319 1 1
  326 3 3
  327 4 4
  328 7 7
  329 4 4
  330 5 5
  331 23 23
  332 12 12
  333 46 46
  334 17 17
  335 8 8
  336 2 2
  337 1 1
  341 1 1
  342 18 18
  343 11 11
  344 12 12
  345 5 5
  346 2 2
  347 1 1
  354 1 1
  355 1 1
  356 1 1
  357 1 1
  358 6 6
  359 4 4
  360 3 3
  361 1 1
  369 1 1
  370 13 13
  371 9 9
  372 6 6
  373 2 2
  374 17 17
  375 8 8
  376 4 4
  377 1 1
  385 2 2
  386 40 40
  387 19 19
  388 12 12
  389 6 6
  390 45 45
  391 20 20
  392 10 10
  393 2 2
  401 1 1
  402 26 26
  403 13 13
  404 7 7
  405 3 3
  406 1 1
  416 2 2
  417 22 22
  418 12 12
  419 6 6
  420 3 3
  421 1 1
  431 1 1
  432 9 9
  433 7 7
  434 4 4
  435 1 1
  460 4 4
  461 3 3
  462 1 1
  464 3 3
  465 2 2
  466 1 1
  476 12 12
  477 11 11
  478 6 6
  479 2 2
  480 1 1
  491 2 2
  492 17 17
  493 12 12
  494 6 6
  495 2 2
//