ACCESSION: MSBNK-Osaka_Univ-OUF00296
RECORD_TITLE: beta-Lactose; GC-EI-TOF; MS; n TMS; RT:992.394 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$CHROMATOGRAPHY: RETENTION_INDEX 2655.597
AC$CHROMATOGRAPHY: RETENTION_TIME 992.394 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxs-0941000000-fe9c6c418b1e45dfdcad
PK$NUM_PEAK: 297
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 16 16
  87 21 21
  88 23 23
  89 248 248
  90 24 24
  91 16 16
  92 3 3
  93 3 3
  94 4 4
  95 7 7
  96 6 6
  97 47 47
  98 9 9
  99 26 26
  100 52 52
  101 78 78
  102 42 42
  103 520 520
  104 55 55
  105 94 94
  106 13 13
  107 7 7
  108 3 3
  109 22 22
  110 7 7
  111 18 18
  112 7 7
  113 30 30
  114 29 29
  115 33 33
  116 37 37
  117 406 406
  118 44 44
  119 33 33
  120 4 4
  121 3 3
  122 1 1
  123 2 2
  124 2 2
  125 5 5
  126 7 7
  127 22 22
  128 17 17
  129 458 458
  130 77 77
  131 98 98
  132 19 19
  133 203 203
  134 29 29
  135 21 21
  136 3 3
  137 2 2
  138 5 5
  139 10 10
  140 7 7
  141 19 19
  142 25 25
  143 121 121
  144 19 19
  145 34 34
  146 9 9
  147 999 999
  148 164 164
  149 121 121
  150 16 16
  151 11 11
  152 7 7
  153 14 14
  154 7 7
  155 79 79
  156 20 20
  157 101 101
  158 25 25
  159 19 19
  160 188 188
  161 41 41
  162 14 14
  163 39 39
  164 7 7
  165 5 5
  166 2 2
  167 8 8
  168 11 11
  169 319 319
  170 52 52
  171 30 30
  172 11 11
  173 25 25
  174 10 10
  175 17 17
  176 3 3
  177 15 15
  178 4 4
  179 4 4
  180 6 6
  181 7 7
  182 5 5
  183 14 14
  184 5 5
  185 9 9
  186 11 11
  187 8 8
  188 4 4
  189 93 93
  190 26 26
  191 180 180
  192 34 34
  193 18 18
  194 4 4
  195 6 6
  196 6 6
  197 5 5
  198 7 7
  199 11 11
  200 5 5
  201 12 12
  202 5 5
  203 30 30
  204 844 844
  205 357 357
  206 114 114
  207 38 38
  208 8 8
  209 3 3
  210 24 24
  211 6 6
  212 5 5
  213 2 2
  214 4 4
  215 20 20
  216 24 24
  217 550 550
  218 137 137
  219 61 61
  220 13 13
  221 33 33
  222 8 8
  223 8 8
  224 2 2
  225 1 1
  226 1 1
  227 10 10
  228 7 7
  229 41 41
  230 26 26
  231 54 54
  232 19 19
  233 34 34
  234 10 10
  235 6 6
  236 1 1
  237 1 1
  238 1 1
  239 2 2
  240 5 5
  241 13 13
  242 8 8
  243 94 94
  244 32 32
  245 31 31
  246 15 15
  247 23 23
  248 6 6
  249 3 3
  250 1 1
  252 1 1
  253 1 1
  254 4 4
  255 7 7
  256 10 10
  257 12 12
  258 6 6
  259 24 24
  260 9 9
  261 5 5
  262 8 8
  263 5 5
  264 1 1
  265 6 6
  266 2 2
  267 1 1
  268 8 8
  269 13 13
  270 10 10
  271 90 90
  272 25 25
  273 15 15
  274 6 6
  275 8 8
  276 8 8
  277 4 4
  278 3 3
  279 3 3
  281 1 1
  282 1 1
  283 1 1
  284 1 1
  285 2 2
  286 2 2
  287 3 3
  288 2 2
  289 3 3
  290 1 1
  291 16 16
  292 6 6
  293 4 4
  294 1 1
  295 1 1
  297 1 1
  299 1 1
  300 22 22
  301 8 8
  302 4 4
  303 2 2
  304 5 5
  305 26 26
  306 12 12
  307 8 8
  308 3 3
  309 1 1
  313 2 2
  315 1 1
  316 1 1
  317 10 10
  318 12 12
  319 165 165
  320 60 60
  321 29 29
  322 7 7
  323 2 2
  328 1 1
  329 1 1
  330 2 2
  331 32 32
  332 21 21
  333 13 13
  334 5 5
  335 2 2
  336 1 1
  337 4 4
  338 1 1
  343 4 4
  344 4 4
  345 8 8
  346 4 4
  347 2 2
  348 1 1
  349 1 1
  358 4 4
  359 15 15
  360 23 23
  361 317 317
  362 129 129
  363 62 62
  364 19 19
  365 6 6
  366 1 1
  373 1 1
  374 4 4
  375 1 1
  376 2 2
  377 3 3
  378 2 2
  379 1 1
  389 1 1
  390 7 7
  391 3 3
  392 1 1
  393 2 2
  405 1 1
  408 1 1
  409 11 11
  410 6 6
  411 3 3
  421 1 1
  422 2 2
  423 1 1
  427 2 2
  428 1 1
  435 1 1
  436 1 1
  449 2 2
  450 3 3
  451 14 14
  452 9 9
  453 4 4
  454 1 1
  464 3 3
  465 2 2
  466 2 2
  479 4 4
  480 19 19
  481 14 14
  482 6 6
  483 2 2
  484 1 1
//