MassBank Record: MSBNK-Osaka_Univ-OUF00448
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
//