ACCESSION: MSBNK-Osaka_Univ-OUF00448
RECORD_TITLE: D-Ribulose 1,5-diphosphate; GC-EI-TOF; MS; n TMS; RT:948.5431826 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$NAME: Ribulose-1,5-Bisphosphate
CH$NAME: D-Ribulose 1,5-diphosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂O₁₁P₂
CH$EXACT_MASS: 309.98548
CH$SMILES: OC(COP(O)(O)=O)C(O)C(=O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
CH$LINK: CAS 14689-84-0
CH$LINK: INCHIKEY YAHZABJORDUQGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50274299

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$CHROMATOGRAPHY: RETENTION_INDEX 2510.587
AC$CHROMATOGRAPHY: RETENTION_TIME 948.5431826 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-052k-0956000000-87ace6ab9ec81aeb2b63
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
  85 36 36
  86 8 8
  87 41 41
  88 6 6
  89 245 245
  90 32 32
  91 39 39
  92 9 9
  93 30 30
  94 16 16
  95 16 16
  96 24 24
  97 6 6
  98 36 36
  99 35 35
  100 32 32
  101 314 314
  102 49 49
  103 126 126
  104 18 18
  105 49 49
  106 12 12
  107 31 31
  108 1 1
  109 13 13
  110 8 8
  111 15 15
  112 12 12
  113 63 63
  114 32 32
  115 86 86
  116 95 95
  117 65 65
  118 6 6
  119 58 58
  120 10 10
  121 47 47
  123 22 22
  125 61 61
  126 179 179
  127 53 53
  128 27 27
  129 282 282
  130 41 41
  131 104 104
  132 21 21
  133 434 434
  134 64 64
  135 187 187
  136 22 22
  137 88 88
  138 5 5
  139 11 11
  140 20 20
  141 12 12
  142 156 156
  143 49 49
  144 18 18
  145 11 11
  146 3 3
  147 494 494
  148 94 94
  149 79 79
  150 10 10
  151 89 89
  152 27 27
  153 25 25
  154 25 25
  155 6 6
  156 15 15
  157 14 14
  158 29 29
  161 3 3
  162 3 3
  163 31 31
  164 3 3
  165 28 28
  166 26 26
  167 43 43
  168 218 218
  169 48 48
  170 26 26
  171 3 3
  172 7 7
  173 240 240
  174 32 32
  175 12 12
  176 2 2
  177 15 15
  178 4 4
  179 15 15
  180 5 5
  181 109 109
  182 34 34
  183 52 52
  184 75 75
  185 18 18
  186 6 6
  187 3 3
  189 21 21
  190 9 9
  191 76 76
  192 23 23
  193 105 105
  194 21 21
  195 141 141
  196 25 25
  197 49 49
  198 119 119
  199 20 20
  200 21 21
  201 2 2
  202 11 11
  203 4 4
  204 6 6
  205 19 19
  207 147 147
  208 39 39
  209 43 43
  210 18 18
  211 486 486
  212 99 99
  213 60 60
  214 6 6
  215 15 15
  216 8 8
  217 81 81
  218 21 21
  219 10 10
  220 3 3
  221 9 9
  223 2 2
  224 2 2
  225 241 241
  226 58 58
  227 99 99
  228 25 25
  229 12 12
  230 2 2
  233 2 2
  236 73 73
  237 18 18
  238 2 2
  239 2 2
  240 15 15
  241 57 57
  242 26 26
  243 25 25
  244 6 6
  245 2 2
  246 1 1
  250 1 1
  251 1 1
  252 2 2
  253 37 37
  254 10 10
  255 21 21
  256 47 47
  257 28 28
  258 9 9
  259 1 1
  266 13 13
  267 5 5
  268 2 2
  269 22 22
  270 3 3
  271 5 5
  272 11 11
  273 4 4
  274 4 4
  282 3 3
  283 48 48
  284 18 18
  285 65 65
  286 19 19
  287 9 9
  288 6 6
  289 3 3
  291 2 2
  297 2 2
  298 34 34
  299 999 999
  300 299 299
  301 167 167
  302 29 29
  303 4 4
  306 1 1
  308 1 1
  311 4 4
  312 1 1
  313 33 33
  314 30 30
  315 257 257
  316 67 67
  317 37 37
  318 7 7
  320 1 1
  326 1 1
  328 7 7
  329 3 3
  338 3 3
  340 2 2
  341 81 81
  342 44 44
  343 14 14
  344 1 1
  347 1 1
  352 14 14
  353 6 6
  354 72 72
  355 27 27
  356 60 60
  357 852 852
  358 319 319
  359 152 152
  360 37 37
  361 13 13
  362 2 2
  370 2 2
  371 5 5
  372 3 3
  373 19 19
  374 9 9
  375 3 3
  384 16 16
  385 17 17
  386 85 85
  387 638 638
  388 293 293
  389 155 155
  390 49 49
  391 9 9
  392 4 4
  407 3 3
  408 9 9
  409 13 13
  410 4 4
  411 3 3
  412 3 3
  413 9 9
  414 121 121
  415 53 53
  416 18 18
  417 4 4
  428 1 1
  430 1 1
  437 2 2
  440 8 8
  441 4 4
  442 28 28
  443 11 11
  444 1 1
  449 6 6
  450 4 4
  451 44 44
  452 17 17
  453 7 7
  454 4 4
  461 6 6
  467 3 3
  477 2 2
  482 3 3
  494 3 3
//