MassBank Record: KZ000072



 (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP:204 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000072
RECORD_TITLE: (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP:204
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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