ACCESSION: MSBNK-Osaka_Univ-OUF00297
RECORD_TITLE: beta-Lactose; GC-EI-TOF; MS; n TMS; RT:997.694 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$NAME: b-Lactose
CH$NAME: beta-Lactose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.11621
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)2)C(O)C(O)C(O)O2
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
CH$LINK: CAS 5965-66-2
CH$LINK: CHEBI 17716 36218
CH$LINK: CHEMSPIDER 5904
CH$LINK: KEGG C01970
CH$LINK: PUBCHEM CID:6134
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-DCSYEGIMSA-N
CH$LINK: COMPTOX DTXSID2023193

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$CHROMATOGRAPHY: RETENTION_INDEX 2673.563
AC$CHROMATOGRAPHY: RETENTION_TIME 997.694 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0uxs-0951000000-bad46648ccf5c6b0018d
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  85 27 27
  86 8 8
  87 21 21
  88 19 19
  89 229 229
  90 25 25
  91 13 13
  92 1 1
  93 2 2
  94 1 1
  95 8 8
  96 2 2
  97 53 53
  98 8 8
  99 24 24
  100 64 64
  101 80 80
  102 41 41
  103 667 667
  104 67 67
  105 74 74
  106 16 16
  107 5 5
  108 1 1
  109 22 22
  110 7 7
  111 22 22
  112 6 6
  113 31 31
  114 17 17
  115 29 29
  116 37 37
  117 405 405
  118 38 38
  119 46 46
  120 4 4
  121 4 4
  125 3 3
  126 7 7
  127 24 24
  128 10 10
  129 490 490
  130 78 78
  131 99 99
  132 18 18
  133 190 190
  134 31 31
  135 23 23
  136 1 1
  138 2 2
  139 7 7
  140 4 4
  141 21 21
  142 20 20
  143 138 138
  144 23 23
  145 33 33
  146 9 9
  147 991 991
  148 165 165
  149 118 118
  150 18 18
  151 11 11
  152 4 4
  153 11 11
  154 8 8
  155 77 77
  156 16 16
  157 95 95
  158 20 20
  159 21 21
  160 139 139
  161 42 42
  162 11 11
  163 45 45
  164 7 7
  165 3 3
  166 3 3
  167 8 8
  168 9 9
  169 315 315
  170 54 54
  171 34 34
  172 14 14
  173 28 28
  174 7 7
  175 19 19
  176 4 4
  177 18 18
  178 10 10
  179 4 4
  180 4 4
  181 4 4
  182 3 3
  183 14 14
  185 9 9
  186 12 12
  187 10 10
  188 6 6
  189 109 109
  190 33 33
  191 176 176
  192 37 37
  193 16 16
  194 4 4
  195 7 7
  196 4 4
  197 4 4
  198 2 2
  199 10 10
  200 2 2
  201 12 12
  202 5 5
  203 36 36
  204 999 999
  205 395 395
  206 127 127
  207 46 46
  208 9 9
  209 4 4
  210 10 10
  211 3 3
  212 2 2
  214 3 3
  215 16 16
  216 12 12
  217 531 531
  218 138 138
  219 65 65
  220 13 13
  221 33 33
  222 7 7
  223 3 3
  225 1 1
  226 1 1
  227 7 7
  228 7 7
  229 52 52
  230 30 30
  231 48 48
  232 12 12
  233 55 55
  234 14 14
  235 16 16
  236 3 3
  238 1 1
  240 3 3
  241 11 11
  242 7 7
  243 98 98
  244 33 33
  245 28 28
  246 12 12
  247 25 25
  248 3 3
  251 1 1
  255 3 3
  256 2 2
  257 9 9
  258 3 3
  259 23 23
  260 6 6
  261 3 3
  262 5 5
  263 3 3
  264 2 2
  265 6 6
  267 2 2
  268 11 11
  269 9 9
  270 9 9
  271 90 90
  272 29 29
  273 25 25
  274 7 7
  275 5 5
  276 2 2
  277 4 4
  278 2 2
  279 1 1
  280 1 1
  281 1 1
  286 4 4
  288 2 2
  291 16 16
  292 6 6
  293 3 3
  294 1 1
  296 1 1
  297 1 1
  299 1 1
  300 29 29
  301 8 8
  302 5 5
  303 2 2
  304 6 6
  305 29 29
  306 11 11
  307 11 11
  308 3 3
  310 1 1
  313 2 2
  314 1 1
  316 1 1
  317 14 14
  318 9 9
  319 149 149
  320 57 57
  321 30 30
  322 5 5
  325 1 1
  329 1 1
  330 2 2
  331 29 29
  332 19 19
  333 12 12
  334 6 6
  335 1 1
  336 1 1
  337 3 3
  339 1 1
  341 2 2
  342 1 1
  345 3 3
  347 5 5
  349 2 2
  358 2 2
  359 13 13
  360 25 25
  361 289 289
  362 118 118
  363 61 61
  364 17 17
  365 4 4
  373 1 1
  376 1 1
  377 2 2
  379 1 1
  389 2 2
  390 14 14
  391 3 3
  392 3 3
  393 1 1
  394 1 1
  395 2 2
  398 1 1
  399 1 1
  400 1 1
  405 2 2
  406 2 2
  409 7 7
  410 3 3
  411 2 2
  413 1 1
  420 1 1
  422 3 3
  423 2 2
  425 1 1
  427 2 2
  430 1 1
  434 1 1
  449 1 1
  450 2 2
  451 12 12
  452 7 7
  453 1 1
  477 1 1
  478 1 1
  480 2 2
  488 1 1
//