ACCESSION: MSBNK-Osaka_Univ-OUF00451
RECORD_TITLE: Salicyl alcohol-beta-glucoside; GC-EI-TOF; MS; n TMS; RT:943.120 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$NAME: Salicyl alcohol-b-glucoside
CH$NAME: Salicyl alcohol-beta-glucoside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₃H₁₈O₇
CH$EXACT_MASS: 286.10525
CH$SMILES: OCc(c2)c(ccc2)OC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
CH$LINK: CAS 138-52-3
CH$LINK: CHEBI 241607
CH$LINK: CHEMSPIDER 4961
CH$LINK: PUBCHEM 5145
CH$LINK: INCHIKEY NGFMICBWJRZIBI-UJPOAAIJSA-N
CH$LINK: COMPTOX DTXSID10883326

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$CHROMATOGRAPHY: RETENTION_INDEX 2493.177
AC$CHROMATOGRAPHY: RETENTION_TIME 943.120 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-016s-0931000000-d7cfab7dda5ba5b8cb8d
PK$NUM_PEAK: 260
PK$PEAK: m/z int. rel.int.
  85 40 40
  86 8 8
  87 32 32
  88 13 13
  89 89 89
  90 15 15
  91 55 55
  92 7 7
  93 6 6
  94 4 4
  95 13 13
  96 5 5
  97 19 19
  98 7 7
  99 37 37
  100 6 6
  101 98 98
  102 22 22
  103 641 641
  104 81 81
  105 64 64
  106 75 75
  107 36 36
  108 6 6
  109 56 56
  110 5 5
  111 31 31
  112 5 5
  113 39 39
  114 11 11
  115 46 46
  116 42 42
  117 255 255
  118 32 32
  119 58 58
  120 8 8
  121 14 14
  122 3 3
  123 3 3
  124 1 1
  125 8 8
  126 3 3
  127 24 24
  128 8 8
  129 566 566
  130 74 74
  131 182 182
  132 29 29
  133 247 247
  134 38 38
  135 76 76
  136 9 9
  137 10 10
  138 2 2
  139 22 22
  140 6 6
  141 22 22
  142 16 16
  143 91 91
  144 15 15
  145 38 38
  146 8 8
  147 999 999
  148 165 165
  149 156 156
  150 22 22
  151 41 41
  152 7 7
  153 28 28
  154 7 7
  155 96 96
  156 18 18
  157 97 97
  158 15 15
  159 21 21
  160 4 4
  161 55 55
  162 11 11
  163 51 51
  164 13 13
  165 41 41
  166 8 8
  167 9 9
  168 3 3
  169 487 487
  170 76 76
  171 49 49
  172 8 8
  173 12 12
  174 4 4
  175 16 16
  176 4 4
  177 29 29
  178 8 8
  179 210 210
  180 50 50
  181 36 36
  182 8 8
  183 32 32
  184 5 5
  185 9 9
  186 2 2
  187 7 7
  188 2 2
  189 96 96
  190 24 24
  191 171 171
  192 34 34
  193 26 26
  194 5 5
  195 16 16
  196 8 8
  197 6 6
  198 2 2
  199 14 14
  200 4 4
  201 10 10
  202 6 6
  203 41 41
  204 111 111
  205 95 95
  206 25 25
  207 24 24
  208 6 6
  209 26 26
  210 8 8
  211 5 5
  212 2 2
  213 2 2
  214 1 1
  215 14 14
  216 7 7
  217 462 462
  218 108 108
  219 61 61
  220 12 12
  221 27 27
  222 7 7
  223 10 10
  224 3 3
  225 8 8
  226 3 3
  227 15 15
  228 6 6
  229 52 52
  230 22 22
  231 60 60
  232 21 21
  233 16 16
  234 4 4
  235 6 6
  236 2 2
  237 13 13
  238 6 6
  239 8 8
  240 3 3
  241 20 20
  242 8 8
  243 200 200
  244 56 56
  245 60 60
  246 14 14
  247 16 16
  248 4 4
  249 3 3
  250 1 1
  251 2 2
  252 1 1
  253 78 78
  254 23 23
  255 15 15
  256 5 5
  257 16 16
  258 6 6
  259 15 15
  260 5 5
  261 4 4
  262 1 1
  263 2 2
  264 1 1
  265 7 7
  266 3 3
  267 24 24
  268 239 239
  269 64 64
  270 27 27
  271 177 177
  272 45 45
  273 27 27
  274 6 6
  275 3 3
  276 1 1
  277 2 2
  278 2 2
  279 2 2
  280 1 1
  281 1 1
  282 1 1
  283 1 1
  285 1 1
  287 4 4
  288 2 2
  289 3 3
  290 2 2
  291 10 10
  292 4 4
  293 4 4
  294 2 2
  295 1 1
  296 1 1
  297 1 1
  303 2 2
  304 4 4
  305 14 14
  306 6 6
  307 5 5
  308 2 2
  309 1 1
  310 1 1
  316 1 1
  317 8 8
  318 6 6
  319 43 43
  320 15 15
  321 9 9
  322 4 4
  323 3 3
  329 1 1
  330 1 1
  331 32 32
  332 17 17
  333 14 14
  334 5 5
  335 3 3
  336 1 1
  341 1 1
  343 1 1
  345 7 7
  346 4 4
  347 3 3
  348 1 1
  349 1 1
  359 1 1
  360 21 21
  361 565 565
  362 196 196
  363 96 96
  364 23 23
  365 6 6
  366 1 1
  377 1 1
  378 1 1
  379 2 2
  380 1 1
  435 2 2
  436 1 1
  450 6 6
  451 6 6
  452 3 3
  453 1 1
//