ACCESSION: MSBNK-RIKEN-PR010005
RECORD_TITLE: (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: (-)-Shikimic acid
CH$NAME: Shikimate
CH$NAME: 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
CH$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$LINK: CHEBI 16119
CH$LINK: CHEMPDB SKM
CH$LINK: KEGG C00493
CH$LINK: NIKKAJI J3.267K
CH$LINK: PUBCHEM 3776
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1788.2
AC$CHROMATOGRAPHY: RETENTION_TIME 439.761 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C19H42O5Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 462.21093
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9450000000-e6ca954dc1a9c1cc4285
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  60 3 3
  61 8 8
  62 1 1
  63 1 1
  65 11 11
  66 10 10
  67 3 3
  70 2 2
  71 3 3
  72 11 11
  73 999 999
  74 87 87
  75 82 82
  76 7 7
  77 21 21
  78 3 3
  79 5 5
  80 1 1
  81 4 4
  83 4 4
  84 1 1
  85 3 3
  87 3 3
  88 1 1
  89 2 2
  91 10 10
  92 3 3
  93 14 14
  94 3 3
  95 5 5
  96 3 3
  97 3 3
  98 1 1
  99 3 3
  101 10 10
  102 1 1
  103 22 22
  104 2 2
  105 11 11
  106 1 1
  107 2 2
  108 1 1
  109 5 5
  111 6 6
  112 1 1
  113 2 2
  115 4 4
  116 8 8
  117 8 8
  118 1 1
  119 7 7
  120 1 1
  121 6 6
  122 1 1
  123 4 4
  124 1 1
  125 4 4
  126 1 1
  127 1 1
  129 6 6
  130 1 1
  131 21 21
  132 3 3
  133 58 58
  134 8 8
  135 8 8
  136 1 1
  137 2 2
  139 3 3
  140 1 1
  141 12 12
  142 2 2
  143 3 3
  145 1 1
  147 238 238
  148 36 36
  149 26 26
  150 3 3
  151 11 11
  152 2 2
  153 3 3
  154 1 1
  155 2 2
  156 1 1
  157 1 1
  159 1 1
  161 1 1
  163 2 2
  164 1 1
  165 4 4
  166 3 3
  167 12 12
  168 2 2
  169 4 4
  177 4 4
  179 2 2
  180 6 6
  181 9 9
  182 3 3
  183 2 2
  189 31 31
  190 7 7
  191 17 17
  192 3 3
  193 13 13
  194 2 2
  195 7 7
  196 1 1
  197 1 1
  204 491 491
  205 100 100
  206 45 45
  207 8 8
  208 1 1
  209 2 2
  210 1 1
  211 1 1
  215 1 1
  217 3 3
  221 8 8
  222 2 2
  223 4 4
  224 1 1
  225 2 2
  229 1 1
  239 9 9
  240 3 3
  241 3 3
  243 6 6
  244 1 1
  253 2 2
  254 27 27
  255 38 38
  256 11 11
  257 4 4
  258 3 3
  265 4 4
  266 1 1
  267 9 9
  268 2 2
  269 2 2
  281 2 2
  282 17 17
  283 10 10
  284 3 3
  285 1 1
  305 2 2
  312 2 2
  313 1 1
  329 1 1
  331 6 6
  332 2 2
  333 1 1
  342 1 1
  343 1 1
  344 1 1
  346 1 1
  355 2 2
  356 5 5
  357 18 18
  358 6 6
  359 3 3
  371 1 1
  372 18 18
  373 6 6
  374 3 3
  447 4 4
  448 1 1
  462 7 7
  463 3 3
  464 1 1
//