ACCESSION: MSBNK-Osaka_Univ-OUF00440
RECORD_TITLE: Quinic acid; GC-EI-TOF; MS; n TMS; RT:707.594 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$NAME: Quinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₂O₆
CH$EXACT_MASS: 192.06339
CH$SMILES: OC(=O)[C@@](O)(C1)C[C@@H](O)[C@H](O)[C@H](O)1
CH$IUPAC: InChI=1S/C7H12O6/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-,4-,5-,7+/m1/s1
CH$LINK: CAS 77-95-2
CH$LINK: CHEMSPIDER 1035
CH$LINK: PUBCHEM 1064
CH$LINK: INCHIKEY AAWZDTNXLSGCEK-WYWMIBKRSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1839.882
AC$CHROMATOGRAPHY: RETENTION_TIME 707.594 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0943000000-958fd147ff69a39a9eeb
PK$NUM_PEAK: 272
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 4 4
  87 13 13
  88 5 5
  89 11 11
  90 3 3
  91 22 22
  92 6 6
  93 18 18
  94 6 6
  95 11 11
  96 4 4
  97 13 13
  98 5 5
  99 22 22
  100 3 3
  101 60 60
  102 12 12
  103 82 82
  104 9 9
  105 18 18
  106 3 3
  107 3 3
  108 1 1
  109 8 8
  110 2 2
  111 17 17
  112 5 5
  113 14 14
  114 5 5
  115 89 89
  116 37 37
  117 53 53
  118 8 8
  119 24 24
  120 4 4
  121 9 9
  122 1 1
  123 5 5
  124 1 1
  125 10 10
  126 3 3
  127 16 16
  128 6 6
  129 71 71
  130 10 10
  131 96 96
  132 16 16
  133 239 239
  134 36 36
  135 27 27
  136 4 4
  137 4 4
  138 1 1
  139 9 9
  140 5 5
  141 76 76
  142 19 19
  143 83 83
  144 11 11
  145 11 11
  146 4 4
  147 999 999
  148 161 161
  149 124 124
  150 15 15
  151 34 34
  152 6 6
  153 8 8
  154 4 4
  155 21 21
  156 15 15
  157 15 15
  158 3 3
  159 7 7
  160 2 2
  161 14 14
  162 3 3
  163 7 7
  164 2 2
  165 7 7
  166 9 9
  167 44 44
  168 9 9
  169 42 42
  170 7 7
  171 7 7
  172 3 3
  173 7 7
  174 2 2
  175 13 13
  176 3 3
  177 12 12
  178 3 3
  179 4 4
  180 3 3
  181 12 12
  182 6 6
  183 50 50
  184 8 8
  185 7 7
  186 1 1
  187 3 3
  188 1 1
  189 37 37
  190 17 17
  191 169 169
  192 33 33
  193 40 40
  194 8 8
  195 11 11
  196 3 3
  197 3 3
  199 2 2
  200 2 2
  201 11 11
  202 3 3
  203 15 15
  204 153 153
  205 48 48
  206 18 18
  207 28 28
  208 7 7
  209 7 7
  210 2 2
  211 5 5
  212 1 1
  213 2 2
  214 1 1
  215 45 45
  216 18 18
  217 52 52
  218 12 12
  219 6 6
  220 3 3
  221 39 39
  222 9 9
  223 12 12
  224 4 4
  225 7 7
  226 2 2
  227 2 2
  228 1 1
  229 11 11
  230 12 12
  231 18 18
  232 5 5
  233 2 2
  237 1 1
  238 2 2
  239 73 73
  240 29 29
  241 15 15
  242 9 9
  243 35 35
  244 31 31
  245 13 13
  246 5 5
  247 2 2
  248 1 1
  249 2 2
  250 1 1
  251 2 2
  252 1 1
  253 2 2
  254 8 8
  255 438 438
  256 112 112
  257 78 78
  258 17 17
  259 11 11
  260 2 2
  261 1 1
  263 1 1
  265 4 4
  266 1 1
  267 14 14
  268 5 5
  269 4 4
  270 1 1
  271 3 3
  272 2 2
  273 6 6
  274 1 1
  275 1 1
  278 4 4
  279 1 1
  280 1 1
  281 3 3
  282 5 5
  283 18 18
  284 6 6
  285 6 6
  286 2 2
  287 1 1
  289 4 4
  290 2 2
  291 7 7
  292 4 4
  293 2 2
  294 1 1
  297 2 2
  298 1 1
  299 2 2
  300 1 1
  301 1 1
  302 1 1
  303 2 2
  304 1 1
  305 12 12
  306 6 6
  307 4 4
  308 2 2
  311 1 1
  312 1 1
  313 16 16
  314 8 8
  315 4 4
  316 2 2
  317 2 2
  318 2 2
  319 3 3
  320 3 3
  321 1 1
  327 1 1
  329 15 15
  330 7 7
  331 14 14
  332 6 6
  333 16 16
  334 50 50
  335 18 18
  336 8 8
  337 1 1
  341 1 1
  342 1 1
  343 5 5
  344 23 23
  345 634 634
  346 234 234
  347 112 112
  348 28 28
  349 8 8
  350 1 1
  356 1 1
  357 10 10
  358 4 4
  359 2 2
  361 1 1
  371 3 3
  372 35 35
  373 15 15
  374 8 8
  375 3 3
  376 1 1
  418 3 3
  419 25 25
  420 13 13
  421 8 8
  422 2 2
  434 4 4
  435 31 31
  436 17 17
  437 9 9
  438 3 3
  439 1 1
  447 4 4
  448 2 2
  449 1 1
  462 5 5
  463 3 3
  464 1 1
//