ACCESSION: MSBNK-Osaka_Univ-OUF00467
RECORD_TITLE: Sucrose; GC-EI-TOF; MS; n TMS; RT:977.543 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$NAME: Sucrose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.11621
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
CH$LINK: CAS 57-50-1
CH$LINK: CHEBI 167923
CH$LINK: CHEMSPIDER 1083
CH$LINK: PUBCHEM 1115
CH$LINK: INCHIKEY CZMRCDWAGMRECN-UGDNZRGBSA-N
CH$LINK: COMPTOX DTXSID2021288

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$CHROMATOGRAPHY: RETENTION_INDEX 2605.254
AC$CHROMATOGRAPHY: RETENTION_TIME 977.543 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-02ta-0932000000-8fa2c23f886fb0c63312
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
  85 34 34
  86 7 7
  87 32 32
  88 31 31
  89 71 71
  90 10 10
  91 9 9
  92 2 2
  93 3 3
  94 3 3
  95 10 10
  96 4 4
  97 20 20
  98 7 7
  99 38 38
  100 7 7
  101 87 87
  102 38 38
  103 947 947
  104 95 95
  105 46 46
  106 4 4
  107 3 3
  108 1 1
  109 62 62
  110 5 5
  111 30 30
  112 6 6
  113 47 47
  114 12 12
  115 37 37
  116 39 39
  117 226 226
  118 24 24
  119 30 30
  120 4 4
  121 3 3
  123 1 1
  125 9 9
  126 4 4
  127 30 30
  128 9 9
  129 668 668
  130 93 93
  131 138 138
  132 28 28
  133 216 216
  134 32 32
  135 25 25
  136 3 3
  137 3 3
  139 21 21
  140 8 8
  141 33 33
  142 32 32
  143 123 123
  144 19 19
  145 34 34
  146 8 8
  147 999 999
  148 161 161
  149 142 142
  150 18 18
  151 17 17
  152 3 3
  153 23 23
  154 9 9
  155 101 101
  156 20 20
  157 123 123
  158 20 20
  159 20 20
  160 4 4
  161 14 14
  162 3 3
  163 22 22
  164 5 5
  165 3 3
  166 2 2
  167 10 10
  168 4 4
  169 548 548
  170 87 87
  171 52 52
  172 8 8
  173 23 23
  174 6 6
  175 19 19
  176 4 4
  177 23 23
  178 5 5
  179 4 4
  180 1 1
  181 12 12
  182 5 5
  183 38 38
  184 7 7
  185 16 16
  186 3 3
  187 8 8
  188 3 3
  189 117 117
  190 29 29
  191 174 174
  192 32 32
  193 17 17
  194 3 3
  195 2 2
  197 3 3
  198 2 2
  199 19 19
  200 4 4
  201 14 14
  202 8 8
  203 44 44
  204 114 114
  205 79 79
  206 22 22
  207 20 20
  208 5 5
  209 3 3
  211 2 2
  213 4 4
  214 1 1
  215 37 37
  216 13 13
  217 913 913
  218 223 223
  219 102 102
  220 19 19
  221 43 43
  222 11 11
  223 7 7
  224 1 1
  225 1 1
  227 13 13
  228 5 5
  229 48 48
  230 64 64
  231 53 53
  232 17 17
  233 19 19
  234 6 6
  235 2 2
  237 1 1
  239 4 4
  240 1 1
  241 13 13
  242 7 7
  243 175 175
  244 50 50
  245 51 51
  246 14 14
  247 17 17
  248 4 4
  249 3 3
  252 1 1
  253 1 1
  254 1 1
  255 10 10
  256 6 6
  257 59 59
  258 16 16
  259 22 22
  260 7 7
  261 4 4
  262 1 1
  263 4 4
  264 1 1
  265 5 5
  266 2 2
  267 1 1
  268 1 1
  269 1 1
  270 4 4
  271 197 197
  272 51 51
  273 35 35
  274 8 8
  275 5 5
  276 1 1
  277 3 3
  278 3 3
  279 2 2
  280 1 1
  281 1 1
  283 1 1
  284 1 1
  287 2 2
  288 2 2
  289 5 5
  290 2 2
  291 20 20
  292 8 8
  293 9 9
  294 3 3
  295 1 1
  296 1 1
  297 1 1
  303 6 6
  304 5 5
  305 19 19
  306 11 11
  307 6 6
  308 2 2
  309 1 1
  310 1 1
  317 10 10
  318 7 7
  319 57 57
  320 29 29
  321 14 14
  322 4 4
  323 1 1
  330 1 1
  331 27 27
  332 16 16
  333 11 11
  334 4 4
  335 2 2
  345 12 12
  346 6 6
  347 9 9
  348 3 3
  349 3 3
  350 1 1
  359 2 2
  360 33 33
  361 862 862
  362 325 325
  363 158 158
  364 42 42
  365 14 14
  366 3 3
  367 1 1
  374 1 1
  375 1 1
  377 1 1
  378 1 1
  379 1 1
  393 1 1
  394 1 1
  435 6 6
  436 19 19
  437 118 118
  438 64 64
  439 33 33
  440 11 11
  441 3 3
  449 1 1
  450 16 16
  451 58 58
  452 34 34
  453 17 17
  454 5 5
  455 1 1
  463 1 1
  464 1 1
//