ACCESSION: MSBNK-Osaka_Univ-OUF00295
RECORD_TITLE: Lactitol; GC-EI-TOF; MS; n TMS; RT:1014.840 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 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$LINK: PUBCHEM CID:157355
CH$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
//