ACCESSION: MSBNK-Osaka_Univ-OUF00007
RECORD_TITLE: 1-Kestose; GC-EI-TOF; MS; n TMS; RT:1180.936 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$NAME: 1-Kestose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₉H₃₄O₁₆
CH$EXACT_MASS: 518.18469
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(COOC(CC)(O3)C(O)C(O)C(CO)3)(O2)C(O)C(O)C(CO)2
CH$IUPAC: InChI=1S/C19H34O16/c1-2-18(15(28)11(24)8(4-21)32-18)35-30-6-19(16(29)12(25)9(5-22)33-19)34-17-14(27)13(26)10(23)7(3-20)31-17/h7-17,20-29H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16+,17-,18+,19+/m1/s1
CH$LINK: CAS 470-69-9
CH$LINK: INCHIKEY XMQMBYAYWCCFHQ-DPVQPYEZSA-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$CHROMATOGRAPHY: RETENTION_INDEX 3354.339
AC$CHROMATOGRAPHY: RETENTION_TIME 1180.936 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0952000000-f6b2b9a70f1b8a9a4827
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
  85 23 23
  86 4 4
  87 16 16
  88 11 11
  89 31 31
  90 4 4
  91 5 5
  92 1 1
  93 2 2
  94 3 3
  95 7 7
  96 2 2
  97 14 14
  98 4 4
  99 21 21
  100 4 4
  101 43 43
  102 31 31
  103 566 566
  104 57 57
  105 29 29
  106 2 2
  107 3 3
  108 1 1
  109 37 37
  110 3 3
  111 21 21
  112 4 4
  113 27 27
  114 6 6
  115 26 26
  116 18 18
  117 113 113
  118 13 13
  119 17 17
  120 2 2
  121 2 2
  123 1 1
  125 6 6
  126 3 3
  127 24 24
  128 7 7
  129 464 464
  130 70 70
  131 73 73
  132 12 12
  133 109 109
  134 15 15
  135 13 13
  136 1 1
  137 1 1
  139 13 13
  140 7 7
  141 23 23
  142 36 36
  143 88 88
  144 14 14
  145 32 32
  146 6 6
  147 506 506
  148 81 81
  149 75 75
  150 10 10
  151 9 9
  152 2 2
  153 16 16
  154 11 11
  155 59 59
  156 13 13
  157 87 87
  158 13 13
  159 14 14
  160 2 2
  161 9 9
  162 2 2
  163 14 14
  164 3 3
  165 2 2
  166 1 1
  167 11 11
  168 3 3
  169 386 386
  170 59 59
  171 37 37
  172 5 5
  173 28 28
  174 5 5
  175 11 11
  176 2 2
  177 17 17
  178 4 4
  179 4 4
  180 1 1
  181 10 10
  182 5 5
  183 35 35
  184 6 6
  185 16 16
  186 3 3
  187 6 6
  188 2 2
  189 66 66
  190 18 18
  191 113 113
  192 22 22
  193 12 12
  194 1 1
  195 4 4
  196 1 1
  197 4 4
  198 1 1
  199 18 18
  200 3 3
  201 9 9
  202 5 5
  203 23 23
  204 69 69
  205 40 40
  206 12 12
  207 10 10
  208 2 2
  209 2 2
  211 3 3
  213 2 2
  214 1 1
  215 36 36
  216 13 13
  217 999 999
  218 219 219
  219 108 108
  220 18 18
  221 25 25
  222 6 6
  223 4 4
  224 1 1
  225 1 1
  226 1 1
  227 7 7
  228 2 2
  229 31 31
  230 92 92
  231 51 51
  232 17 17
  233 19 19
  234 6 6
  235 4 4
  236 1 1
  237 1 1
  239 3 3
  240 1 1
  241 8 8
  242 4 4
  243 100 100
  244 31 31
  245 31 31
  246 8 8
  247 10 10
  248 2 2
  249 2 2
  251 3 3
  252 1 1
  253 1 1
  254 1 1
  255 8 8
  256 4 4
  257 44 44
  258 11 11
  259 20 20
  260 5 5
  261 3 3
  262 1 1
  263 7 7
  264 2 2
  265 4 4
  266 1 1
  267 1 1
  269 2 2
  270 2 2
  271 119 119
  272 36 36
  273 28 28
  274 7 7
  275 5 5
  276 1 1
  277 2 2
  278 1 1
  279 1 1
  281 1 1
  283 2 2
  284 1 1
  285 4 4
  286 1 1
  287 5 5
  288 3 3
  289 5 5
  290 2 2
  291 10 10
  292 4 4
  293 4 4
  294 1 1
  295 1 1
  297 1 1
  299 1 1
  301 2 2
  302 1 1
  303 2 2
  304 2 2
  305 15 15
  306 6 6
  307 4 4
  308 1 1
  309 1 1
  315 1 1
  317 5 5
  318 4 4
  319 26 26
  320 20 20
  321 9 9
  322 3 3
  323 1 1
  325 1 1
  331 18 18
  332 10 10
  333 6 6
  334 2 2
  335 1 1
  345 5 5
  346 3 3
  347 5 5
  348 2 2
  349 2 2
  357 1 1
  359 2 2
  360 13 13
  361 445 445
  362 170 170
  363 87 87
  364 25 25
  365 7 7
  366 1 1
  373 1 1
  379 1 1
  407 1 1
  435 1 1
  436 8 8
  437 73 73
  438 39 39
  439 20 20
  440 7 7
  441 2 2
  450 7 7
  451 59 59
  452 32 32
  453 16 16
  454 6 6
  455 2 2
//