ACCESSION: MSBNK-Osaka_Univ-OUF00461
RECORD_TITLE: Sinigrin; GC-EI-TOF; MS; n TMS; RT:876.775 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$NAME: Sinigrin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₇NO₉S₂
CH$EXACT_MASS: 359.03447
CH$SMILES: C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1
CH$LINK: CAS 534-69-0
CH$LINK: CHEMSPIDER 2005926
CH$LINK: KEGG C08427
CH$LINK: PUBCHEM CID:2723733
CH$LINK: INCHIKEY PHZOWSSBXJXFOR-HOQQJHGQSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2289.948
AC$CHROMATOGRAPHY: RETENTION_TIME 876.775 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014j-1931000000-611f93c24e738018a2c5
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  85 83 83
  86 20 20
  87 41 41
  88 15 15
  89 306 306
  90 36 36
  91 43 43
  92 7 7
  93 7 7
  94 5 5
  95 10 10
  96 5 5
  97 24 24
  98 23 23
  99 98 98
  100 23 23
  101 97 97
  102 28 28
  103 574 574
  104 59 59
  105 43 43
  106 11 11
  107 10 10
  108 4 4
  109 52 52
  110 8 8
  111 31 31
  112 8 8
  113 41 41
  114 12 12
  115 44 44
  116 46 46
  117 278 278
  118 34 34
  119 63 63
  120 8 8
  121 7 7
  122 1 1
  123 2 2
  124 3 3
  125 10 10
  126 6 6
  127 24 24
  128 15 15
  129 536 536
  130 74 74
  131 159 159
  132 34 34
  133 255 255
  134 38 38
  135 37 37
  136 6 6
  137 4 4
  138 2 2
  139 22 22
  140 15 15
  141 23 23
  142 18 18
  143 93 93
  144 16 16
  145 44 44
  146 16 16
  147 999 999
  148 163 163
  149 134 134
  150 19 19
  151 14 14
  152 4 4
  153 24 24
  154 9 9
  155 88 88
  156 233 233
  157 132 132
  158 28 28
  159 23 23
  160 6 6
  161 23 23
  162 5 5
  163 23 23
  164 5 5
  165 5 5
  166 2 2
  167 7 7
  168 3 3
  169 493 493
  170 75 75
  171 44 44
  172 14 14
  173 17 17
  174 14 14
  175 17 17
  176 7 7
  177 15 15
  178 4 4
  179 3 3
  180 1 1
  181 11 11
  182 3 3
  183 27 27
  184 5 5
  185 16 16
  186 4 4
  187 11 11
  188 9 9
  189 136 136
  190 32 32
  191 172 172
  192 33 33
  193 17 17
  194 3 3
  195 2 2
  196 1 1
  197 2 2
  198 2 2
  199 16 16
  200 4 4
  201 11 11
  202 6 6
  203 36 36
  204 89 89
  205 90 90
  206 23 23
  207 20 20
  208 5 5
  209 3 3
  210 1 1
  211 2 2
  212 1 1
  213 6 6
  214 8 8
  215 17 17
  216 7 7
  217 475 475
  218 118 118
  219 54 54
  220 16 16
  221 24 24
  222 7 7
  223 4 4
  224 1 1
  225 1 1
  226 1 1
  227 15 15
  228 6 6
  229 61 61
  230 32 32
  231 71 71
  232 21 21
  233 18 18
  234 5 5
  235 3 3
  236 6 6
  237 2 2
  238 1 1
  239 3 3
  240 2 2
  241 22 22
  242 10 10
  243 200 200
  244 59 59
  245 59 59
  246 16 16
  247 18 18
  248 5 5
  249 8 8
  250 2 2
  251 1 1
  252 1 1
  253 1 1
  254 1 1
  255 9 9
  256 6 6
  257 19 19
  258 7 7
  259 15 15
  260 7 7
  261 7 7
  262 4 4
  263 3 3
  264 1 1
  265 5 5
  266 1 1
  267 1 1
  268 1 1
  269 1 1
  270 4 4
  271 169 169
  272 45 45
  273 29 29
  274 9 9
  275 6 6
  276 2 2
  277 3 3
  278 3 3
  279 5 5
  280 2 2
  281 1 1
  282 1 1
  285 1 1
  286 1 1
  287 3 3
  288 2 2
  289 5 5
  290 3 3
  291 13 13
  292 5 5
  293 4 4
  294 1 1
  295 1 1
  298 1 1
  300 1 1
  302 1 1
  303 8 8
  304 7 7
  305 18 18
  306 8 8
  307 5 5
  308 2 2
  309 1 1
  312 1 1
  314 1 1
  316 1 1
  317 7 7
  318 6 6
  319 48 48
  320 19 19
  321 11 11
  322 4 4
  323 2 2
  329 1 1
  330 2 2
  331 37 37
  332 21 21
  333 14 14
  334 6 6
  335 3 3
  336 1 1
  337 1 1
  343 1 1
  345 9 9
  346 4 4
  347 5 5
  348 1 1
  349 1 1
  350 1 1
  351 1 1
  359 1 1
  360 25 25
  361 605 605
  362 226 226
  363 106 106
  364 27 27
  365 7 7
  366 2 2
  370 2 2
  371 1 1
  377 3 3
  378 2 2
  379 2 2
  393 1 1
  405 1 1
  434 1 1
  435 5 5
  436 3 3
  437 1 1
  438 1 1
  450 4 4
  451 5 5
  452 2 2
  453 1 1
//