ACCESSION: MSBNK-Osaka_Univ-OUF00458
RECORD_TITLE: (-)-Shikimic acid; GC-EI-TOF; MS; n TMS; RT:687.344 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$NAME: (-)-Shikimic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₀O₅
CH$EXACT_MASS: 174.05282
CH$SMILES: OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1
CH$IUPAC: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
CH$LINK: CAS 138-59-0
CH$LINK: CHEBI 16119 36208
CH$LINK: CHEMSPIDER 8412
CH$LINK: KEGG C00493
CH$LINK: PUBCHEM CID:8742
CH$LINK: INCHIKEY JXOHGGNKMLTUBP-HSUXUTPPSA-N
CH$LINK: COMPTOX DTXSID4032039

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$CHROMATOGRAPHY: RETENTION_INDEX 1791.516
AC$CHROMATOGRAPHY: RETENTION_TIME 687.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0790000000-1100443abb8605953f58
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  85 7 7
  86 3 3
  87 7 7
  88 3 3
  89 6 6
  90 2 2
  91 19 19
  92 7 7
  93 29 29
  94 6 6
  95 11 11
  96 6 6
  97 6 6
  98 3 3
  99 8 8
  100 1 1
  101 27 27
  102 5 5
  103 42 42
  104 6 6
  105 23 23
  106 4 4
  107 4 4
  108 2 2
  109 10 10
  110 2 2
  111 12 12
  112 2 2
  113 5 5
  114 1 1
  115 10 10
  116 20 20
  117 17 17
  118 4 4
  119 14 14
  120 3 3
  121 13 13
  122 2 2
  123 9 9
  124 2 2
  125 9 9
  126 3 3
  127 3 3
  128 1 1
  129 11 11
  130 2 2
  131 43 43
  132 7 7
  133 111 111
  134 16 16
  135 17 17
  136 3 3
  137 6 6
  138 2 2
  139 7 7
  140 3 3
  141 22 22
  142 4 4
  143 7 7
  144 1 1
  145 3 3
  146 1 1
  147 414 414
  148 67 67
  149 52 52
  150 7 7
  151 23 23
  152 5 5
  153 7 7
  154 3 3
  155 4 4
  156 3 3
  157 4 4
  158 1 1
  159 3 3
  161 3 3
  162 1 1
  163 4 4
  164 2 2
  165 9 9
  166 7 7
  167 29 29
  168 6 6
  169 9 9
  170 2 2
  171 2 2
  173 1 1
  175 2 2
  177 8 8
  178 1 1
  179 6 6
  180 11 11
  181 19 19
  182 7 7
  183 5 5
  184 1 1
  185 1 1
  187 1 1
  189 53 53
  190 14 14
  191 34 34
  192 7 7
  193 28 28
  194 6 6
  195 18 18
  196 4 4
  197 4 4
  198 1 1
  199 2 2
  200 1 1
  201 1 1
  203 2 2
  204 999 999
  205 197 197
  206 88 88
  207 19 19
  208 4 4
  209 6 6
  210 4 4
  211 3 3
  212 1 1
  213 1 1
  215 4 4
  216 1 1
  217 6 6
  218 1 1
  221 19 19
  222 5 5
  223 9 9
  224 2 2
  225 5 5
  226 1 1
  227 2 2
  228 1 1
  229 3 3
  230 1 1
  237 1 1
  239 16 16
  240 6 6
  241 6 6
  242 2 2
  243 11 11
  244 2 2
  245 1 1
  251 1 1
  253 5 5
  254 40 40
  255 55 55
  256 16 16
  257 8 8
  258 6 6
  259 1 1
  265 6 6
  266 1 1
  267 15 15
  268 4 4
  269 4 4
  270 1 1
  271 1 1
  281 4 4
  282 24 24
  283 15 15
  284 6 6
  285 3 3
  299 1 1
  305 3 3
  306 1 1
  312 3 3
  313 2 2
  314 1 1
  329 3 3
  330 1 1
  331 9 9
  332 4 4
  333 2 2
  341 1 1
  342 2 2
  343 3 3
  344 2 2
  345 1 1
  346 1 1
  355 3 3
  356 8 8
  357 25 25
  358 10 10
  359 6 6
  360 1 1
  371 2 2
  372 23 23
  373 10 10
  374 6 6
  375 1 1
  447 4 4
  448 3 3
  449 1 1
  461 1 1
  462 7 7
  463 5 5
  464 2 2
//