MassBank Record: OUF00440



 Quinic acid; GC-EI-TOF; MS; n TMS; RT:707.594 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00440
RECORD_TITLE: Quinic acid; GC-EI-TOF; MS; n TMS; RT:707.594 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$NAME: Quinic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H12O6 CH$EXACT_MASS: 192.06339 CH$SMILES: OC(=O)[C@@](O)(C1)C[C@@H](O)[C@H](O)[C@H](O)1 CH$IUPAC: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 CH$LINK: CAS 77-95-2 CH$LINK: CHEMSPIDER 1035 CH$LINK: PUBCHEM 1064 CH$LINK: INCHIKEY AAWZDTNXLSGCEK-WYWMIBKRSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 1839.882 AC$CHROMATOGRAPHY: RETENTION_TIME 707.594 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0943000000-958fd147ff69a39a9eeb PK$NUM_PEAK: 272 PK$PEAK: m/z int. rel.int. 85 16 16 86 4 4 87 13 13 88 5 5 89 11 11 90 3 3 91 22 22 92 6 6 93 18 18 94 6 6 95 11 11 96 4 4 97 13 13 98 5 5 99 22 22 100 3 3 101 60 60 102 12 12 103 82 82 104 9 9 105 18 18 106 3 3 107 3 3 108 1 1 109 8 8 110 2 2 111 17 17 112 5 5 113 14 14 114 5 5 115 89 89 116 37 37 117 53 53 118 8 8 119 24 24 120 4 4 121 9 9 122 1 1 123 5 5 124 1 1 125 10 10 126 3 3 127 16 16 128 6 6 129 71 71 130 10 10 131 96 96 132 16 16 133 239 239 134 36 36 135 27 27 136 4 4 137 4 4 138 1 1 139 9 9 140 5 5 141 76 76 142 19 19 143 83 83 144 11 11 145 11 11 146 4 4 147 999 999 148 161 161 149 124 124 150 15 15 151 34 34 152 6 6 153 8 8 154 4 4 155 21 21 156 15 15 157 15 15 158 3 3 159 7 7 160 2 2 161 14 14 162 3 3 163 7 7 164 2 2 165 7 7 166 9 9 167 44 44 168 9 9 169 42 42 170 7 7 171 7 7 172 3 3 173 7 7 174 2 2 175 13 13 176 3 3 177 12 12 178 3 3 179 4 4 180 3 3 181 12 12 182 6 6 183 50 50 184 8 8 185 7 7 186 1 1 187 3 3 188 1 1 189 37 37 190 17 17 191 169 169 192 33 33 193 40 40 194 8 8 195 11 11 196 3 3 197 3 3 199 2 2 200 2 2 201 11 11 202 3 3 203 15 15 204 153 153 205 48 48 206 18 18 207 28 28 208 7 7 209 7 7 210 2 2 211 5 5 212 1 1 213 2 2 214 1 1 215 45 45 216 18 18 217 52 52 218 12 12 219 6 6 220 3 3 221 39 39 222 9 9 223 12 12 224 4 4 225 7 7 226 2 2 227 2 2 228 1 1 229 11 11 230 12 12 231 18 18 232 5 5 233 2 2 237 1 1 238 2 2 239 73 73 240 29 29 241 15 15 242 9 9 243 35 35 244 31 31 245 13 13 246 5 5 247 2 2 248 1 1 249 2 2 250 1 1 251 2 2 252 1 1 253 2 2 254 8 8 255 438 438 256 112 112 257 78 78 258 17 17 259 11 11 260 2 2 261 1 1 263 1 1 265 4 4 266 1 1 267 14 14 268 5 5 269 4 4 270 1 1 271 3 3 272 2 2 273 6 6 274 1 1 275 1 1 278 4 4 279 1 1 280 1 1 281 3 3 282 5 5 283 18 18 284 6 6 285 6 6 286 2 2 287 1 1 289 4 4 290 2 2 291 7 7 292 4 4 293 2 2 294 1 1 297 2 2 298 1 1 299 2 2 300 1 1 301 1 1 302 1 1 303 2 2 304 1 1 305 12 12 306 6 6 307 4 4 308 2 2 311 1 1 312 1 1 313 16 16 314 8 8 315 4 4 316 2 2 317 2 2 318 2 2 319 3 3 320 3 3 321 1 1 327 1 1 329 15 15 330 7 7 331 14 14 332 6 6 333 16 16 334 50 50 335 18 18 336 8 8 337 1 1 341 1 1 342 1 1 343 5 5 344 23 23 345 634 634 346 234 234 347 112 112 348 28 28 349 8 8 350 1 1 356 1 1 357 10 10 358 4 4 359 2 2 361 1 1 371 3 3 372 35 35 373 15 15 374 8 8 375 3 3 376 1 1 418 3 3 419 25 25 420 13 13 421 8 8 422 2 2 434 4 4 435 31 31 436 17 17 437 9 9 438 3 3 439 1 1 447 4 4 448 2 2 449 1 1 462 5 5 463 3 3 464 1 1 //