ACCESSION: MSBNK-Kazusa-KZ000072
RECORD_TITLE: (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP:204
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01664_P000110

CH$NAME: Shikimic acid
CH$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$LINK: KEGG C00493
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1833.6
AC$CHROMATOGRAPHY: RETENTION_TIME 850.613 sec

MS$FOCUSED_ION: BASE_PEAK 204
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0udj-0970000000-42465cd3f3e138b0bc12
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  82 2 2
  83 16 16
  84 6 6
  85 16 16
  86 6 6
  87 16 16
  88 7 7
  89 13 13
  90 4 4
  91 36 36
  92 13 13
  93 50 50
  94 10 10
  95 21 21
  96 12 12
  97 12 12
  98 5 5
  99 16 16
  100 3 3
  101 76 76
  102 12 12
  103 79 79
  104 10 10
  105 45 45
  106 7 7
  107 8 8
  108 4 4
  109 18 18
  110 3 3
  111 26 26
  112 5 5
  113 10 10
  114 2 2
  115 23 23
  116 45 45
  117 30 30
  118 7 7
  119 25 25
  120 5 5
  121 20 20
  122 4 4
  123 16 16
  124 4 4
  125 15 15
  126 6 6
  127 5 5
  128 1 1
  129 19 19
  130 3 3
  131 75 75
  132 12 12
  133 183 183
  134 25 25
  135 27 27
  136 5 5
  137 9 9
  138 3 3
  139 12 12
  140 5 5
  141 36 36
  142 7 7
  143 10 10
  144 1 1
  145 4 4
  146 1 1
  147 717 717
  148 118 118
  149 85 85
  150 11 11
  151 37 37
  152 7 7
  153 12 12
  154 5 5
  155 7 7
  156 4 4
  157 7 7
  158 1 1
  159 4 4
  160 1 1
  161 5 5
  162 1 1
  163 7 7
  164 4 4
  165 14 14
  166 11 11
  167 45 45
  168 9 9
  169 14 14
  170 2 2
  171 2 2
  173 1 1
  175 2 2
  177 11 11
  178 2 2
  179 7 7
  180 15 15
  181 25 25
  182 8 8
  183 7 7
  184 2 2
  185 1 1
  187 1 1
  189 74 74
  190 19 19
  191 38 38
  192 7 7
  193 29 29
  194 6 6
  195 18 18
  196 4 4
  197 3 3
  198 1 1
  199 2 2
  200 1 1
  201 1 1
  203 2 2
  204 999 999
  205 208 208
  206 97 97
  207 21 21
  208 4 4
  209 7 7
  210 4 4
  211 4 4
  212 1 1
  213 1 1
  215 5 5
  216 1 1
  217 8 8
  218 1 1
  219 1 1
  221 27 27
  222 7 7
  223 14 14
  224 4 4
  225 8 8
  226 2 2
  227 3 3
  228 1 1
  229 4 4
  230 1 1
  231 1 1
  237 1 1
  238 1 1
  239 27 27
  240 10 10
  241 11 11
  242 3 3
  243 19 19
  244 4 4
  245 2 2
  251 2 2
  252 1 1
  253 8 8
  254 70 70
  255 101 101
  256 28 28
  257 13 13
  258 10 10
  259 2 2
  260 1 1
  265 10 10
  266 3 3
  267 29 29
  268 8 8
  269 8 8
  270 2 2
  271 2 2
  272 1 1
  281 7 7
  282 47 47
  283 29 29
  284 11 11
  285 5 5
  286 1 1
  299 1 1
  300 1 1
  305 7 7
  306 2 2
  307 1 1
  311 1 1
  312 5 5
  313 4 4
  314 2 2
  315 1 1
  325 1 1
  327 1 1
  329 5 5
  330 2 2
  331 17 17
  332 6 6
  333 3 3
  334 1 1
  341 2 2
  342 4 4
  343 4 4
  344 2 2
  345 1 1
  346 2 2
  347 1 1
  355 6 6
  356 14 14
  357 50 50
  358 18 18
  359 10 10
  360 2 2
  371 2 2
  372 42 42
  373 15 15
  374 8 8
  375 2 2
  417 1 1
  447 7 7
  448 3 3
  449 1 1
  461 1 1
  462 10 10
  463 4 4
  464 2 2
//