MassBank Record: OUF00458



 (-)-Shikimic acid; GC-EI-TOF; MS; n TMS; RT:687.344 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00458
RECORD_TITLE: (-)-Shikimic acid; GC-EI-TOF; MS; n TMS; RT:687.344 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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$LINK: PUBCHEM 8742 CH$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 //

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