MassBank Record: OUF00295

Home Search Record Index Data Privacy Imprint


Lactitol; GC-EI-TOF; MS; n TMS; RT:1014.840 sec
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: OUF00295
RECORD_TITLE: Lactitol; GC-EI-TOF; MS; n TMS; RT:1014.840 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, 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$NAME: Lactitol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C12H24O11 CH$EXACT_MASS: 344.13186 CH$SMILES: OCC(O)C(O)C(C(O)CO)OC(O1)C(O)C(O)C(O)C(CO)1 CH$IUPAC: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 CH$LINK: CAS 585-86-4 CH$LINK: CHEMSPIDER 138481 CH$LINK: PUBCHEM 157355 CH$LINK: INCHIKEY VQHSOMBJVWLPSR-JVCRWLNRSA-N CH$LINK: COMPTOX DTXSID9044247
AC$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 2732.794 AC$CHROMATOGRAPHY: RETENTION_TIME 1014.840 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0uxs-0961000000-a8676f47feffe928c19c PK$NUM_PEAK: 257 PK$PEAK: m/z int. rel.int. 85 14 14 86 4 4 87 16 16 88 13 13 89 63 63 90 7 7 91 5 5 92 1 1 93 2 2 94 2 2 95 7 7 96 2 2 97 29 29 98 4 4 99 13 13 100 3 3 101 61 61 102 12 12 103 522 522 104 51 51 105 24 24 106 2 2 107 2 2 109 12 12 110 1 1 111 12 12 112 2 2 113 18 18 114 4 4 115 17 17 116 28 28 117 395 395 118 41 41 119 26 26 120 3 3 121 1 1 123 1 1 125 4 4 126 1 1 127 14 14 128 4 4 129 347 347 130 44 44 131 70 70 132 11 11 133 130 130 134 17 17 135 13 13 136 2 2 137 2 2 139 6 6 140 2 2 141 13 13 142 14 14 143 102 102 144 14 14 145 21 21 146 5 5 147 875 875 148 145 145 149 100 100 150 12 12 151 9 9 152 2 2 153 10 10 154 4 4 155 51 51 156 10 10 157 52 52 158 8 8 159 12 12 160 3 3 161 12 12 162 3 3 163 17 17 164 3 3 165 2 2 166 1 1 167 12 12 168 3 3 169 144 144 170 23 23 171 17 17 172 3 3 173 12 12 174 4 4 175 16 16 176 4 4 177 12 12 178 3 3 179 3 3 180 1 1 181 4 4 182 2 2 183 49 49 184 8 8 185 7 7 186 1 1 187 5 5 188 2 2 189 78 78 190 21 21 191 230 230 192 43 43 193 21 21 194 4 4 195 4 4 196 1 1 197 3 3 198 1 1 199 5 5 200 2 2 201 6 6 202 3 3 203 27 27 204 999 999 205 402 402 206 126 126 207 41 41 208 7 7 209 3 3 210 1 1 211 1 1 213 1 1 214 1 1 215 14 14 216 6 6 217 653 653 218 158 158 219 68 68 220 12 12 221 32 32 222 8 8 223 6 6 224 1 1 225 1 1 227 4 4 228 2 2 229 21 21 230 15 15 231 101 101 232 24 24 233 40 40 234 9 9 235 5 5 236 1 1 239 4 4 240 2 2 241 6 6 242 4 4 243 61 61 244 17 17 245 16 16 246 5 5 247 8 8 248 2 2 249 1 1 250 1 1 255 29 29 256 8 8 257 16 16 258 5 5 259 19 19 260 5 5 261 3 3 262 1 1 263 3 3 264 1 1 265 6 6 266 2 2 267 1 1 268 1 1 269 2 2 270 2 2 271 39 39 272 11 11 273 17 17 274 4 4 275 4 4 276 1 1 277 5 5 278 4 4 279 3 3 280 1 1 281 1 1 283 1 1 285 1 1 287 1 1 289 3 3 290 1 1 291 15 15 292 6 6 293 4 4 294 1 1 295 1 1 297 1 1 301 1 1 303 2 2 304 4 4 305 31 31 306 13 13 307 17 17 308 6 6 309 3 3 313 1 1 315 1 1 317 9 9 318 7 7 319 70 70 320 24 24 321 12 12 322 3 3 323 1 1 329 2 2 330 2 2 331 33 33 332 15 15 333 9 9 334 3 3 335 1 1 337 1 1 343 1 1 344 5 5 345 102 102 346 39 39 347 19 19 348 5 5 349 2 2 359 6 6 360 7 7 361 131 131 362 51 51 363 25 25 364 8 8 365 2 2 373 1 1 393 1 1 407 1 1 408 1 1 409 4 4 410 2 2 411 1 1 419 5 5 420 4 4 421 6 6 422 3 3 423 1 1 434 1 1 435 4 4 436 2 2 437 1 1 450 5 5 451 35 35 452 19 19 453 10 10 454 4 4 455 1 1 //