ACCESSION: MSBNK-GL_Sciences_Inc-GLS00179
RECORD_TITLE: D-Ribulose; EI-B; MS; 4 TMS; RT: 682.82 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GLS
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$NAME: D-Ribulose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H10O5
CH$EXACT_MASS: 150.05282
CH$SMILES: OCC(O)(O1)[C@H](O)[C@H](O)C1
CH$IUPAC: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1
CH$LINK: CAS
488-84-6
CH$LINK: CHEBI
17173
CH$LINK: KEGG
C00309
CH$LINK: PUBCHEM 3603
CH$LINK: INCHIKEY
LQXVFWRQNMEDEE-ZZKAVYKESA-N
CH$LINK: COMPTOX
DTXSID70964120
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1700
AC$CHROMATOGRAPHY: RETENTION_TIME 682.82
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-052b-0940000000-3f213bd08e1456a7cfdc
PK$NUM_PEAK: 380
PK$PEAK: m/z int. rel.int.
86.100000 554.000000 7
87.100000 817.000000 10
88.050000 917.000000 11
89.050000 12904.000000 154
90.050000 1203.000000 14
91.100000 623.000000 7
92.100000 94.000000 1
93.100000 97.000000 1
94.100000 369.000000 4
95.100000 100.000000 1
96.100000 447.000000 5
97.100000 214.000000 3
98.100000 361.000000 4
99.050000 775.000000 9
100.050000 1932.000000 23
101.050000 3471.000000 42
102.150000 1442.000000 17
103.100000 29090.000000 348
104.100000 3354.000000 40
105.100000 3042.000000 36
106.100000 366.000000 4
107.100000 86.000000 1
108.100000 121.000000 1
109.100000 156.000000 2
110.100000 199.000000 2
111.100000 255.000000 3
112.100000 426.000000 5
113.100000 906.000000 11
114.100000 3502.000000 42
115.100000 1945.000000 23
116.150000 1275.000000 15
117.100000 35954.000000 430
118.050000 4096.000000 49
119.100000 2470.000000 30
120.100000 161.000000 2
121.100000 105.000000 1
122.100000 42.000000 1
123.100000 92.000000 1
124.100000 156.000000 2
125.100000 135.000000 2
126.100000 2121.000000 25
127.100000 732.000000 9
128.150000 996.000000 12
129.100000 3810.000000 46
130.050000 1210.000000 14
131.100000 3169.000000 38
132.100000 666.000000 8
133.100000 10818.000000 129
134.100000 1657.000000 20
135.100000 1009.000000 12
136.100000 127.000000 2
137.100000 52.000000 1
139.100000 137.000000 2
140.100000 335.000000 4
141.100000 506.000000 6
142.150000 7307.000000 87
143.100000 1618.000000 19
144.100000 641.000000 8
145.100000 625.000000 7
146.100000 146.000000 2
147.100000 83553.000000 999
148.100000 13071.000000 156
149.100000 7524.000000 90
150.100000 868.000000 10
151.100000 287.000000 3
152.100000 132.000000 2
153.100000 175.000000 2
154.100000 1586.000000 19
155.100000 343.000000 4
156.100000 802.000000 10
157.100000 598.000000 7
158.100000 670.000000 8
159.100000 950.000000 11
160.100000 276.000000 3
161.100000 377.000000 5
162.100000 86.000000 1
163.100000 3372.000000 40
164.100000 689.000000 8
165.100000 388.000000 5
166.100000 132.000000 2
167.100000 137.000000 2
168.100000 562.000000 7
169.100000 198.000000 2
170.100000 446.000000 5
171.100000 298.000000 4
172.150000 4056.000000 48
173.100000 36679.000000 439
174.100000 6618.000000 79
175.100000 2183.000000 26
176.100000 417.000000 5
177.100000 1260.000000 15
178.100000 396.000000 5
179.100000 233.000000 3
180.100000 90.000000 1
181.100000 174.000000 2
182.100000 114.000000 1
183.100000 166.000000 2
184.100000 705.000000 8
185.100000 206.000000 2
186.100000 858.000000 10
187.100000 431.000000 5
188.100000 710.000000 8
189.100000 2996.000000 36
190.100000 862.000000 10
191.050000 2405.000000 29
192.100000 564.000000 7
193.100000 207.000000 2
194.100000 46.000000 1
195.100000 13.000000 1
196.100000 55.000000 1
197.100000 74.000000 1
198.100000 1297.000000 16
199.100000 238.000000 3
200.100000 657.000000 8
201.100000 3177.000000 38
202.100000 3255.000000 39
203.100000 1378.000000 16
204.150000 3983.000000 48
205.150000 48425.000000 579
206.150000 9856.000000 118
207.100000 4986.000000 60
208.100000 716.000000 9
209.100000 198.000000 2
210.100000 39.000000 1
211.100000 108.000000 1
212.100000 110.000000 1
213.100000 169.000000 2
214.150000 1510.000000 18
215.100000 364.000000 4
216.100000 1865.000000 22
217.150000 8589.000000 103
218.100000 2241.000000 27
219.150000 1362.000000 16
220.100000 287.000000 3
221.100000 1386.000000 17
222.100000 401.000000 5
223.100000 380.000000 5
224.100000 38.000000 1
225.100000 111.000000 1
226.100000 65.000000 1
227.100000 127.000000 2
228.100000 604.000000 7
229.100000 242.000000 3
230.100000 497.000000 6
231.200000 1146.000000 14
232.200000 2394.000000 29
233.200000 610.000000 7
234.200000 463.000000 6
235.200000 124.000000 1
236.200000 114.000000 1
237.200000 106.000000 1
238.200000 102.000000 1
239.200000 71.000000 1
240.200000 575.000000 7
241.200000 202.000000 2
242.200000 478.000000 6
243.200000 321.000000 4
244.200000 753.000000 9
245.200000 438.000000 5
246.200000 503.000000 6
247.200000 162.000000 2
248.200000 108.000000 1
250.200000 5.000000 1
251.200000 30.000000 1
252.200000 95.000000 1
253.200000 62.000000 1
254.200000 66.000000 1
255.200000 58.000000 1
256.200000 1004.000000 12
257.200000 327.000000 4
258.200000 327.000000 4
259.200000 228.000000 3
260.200000 238.000000 3
261.200000 166.000000 2
262.250000 1930.000000 23
263.200000 36886.000000 441
264.200000 7281.000000 87
265.200000 3230.000000 39
266.200000 511.000000 6
267.200000 74.000000 1
268.200000 41.000000 1
269.200000 31.000000 1
270.200000 90.000000 1
271.200000 71.000000 1
272.200000 578.000000 7
273.200000 119.000000 1
274.200000 591.000000 7
275.200000 215.000000 3
276.200000 233.000000 3
277.200000 529.000000 6
278.200000 66.000000 1
279.200000 18.000000 1
280.200000 116.000000 1
281.200000 122.000000 1
282.200000 103.000000 1
283.200000 26.000000 1
284.200000 21.000000 1
285.200000 55.000000 1
286.200000 178.000000 2
287.200000 260.000000 3
288.250000 2601.000000 31
289.200000 954.000000 11
290.200000 337.000000 4
291.200000 892.000000 11
292.200000 210.000000 3
293.200000 156.000000 2
295.200000 60.000000 1
296.200000 39.000000 1
297.200000 27.000000 1
298.200000 6.000000 1
301.200000 68.000000 1
302.200000 487.000000 6
303.200000 90.000000 1
304.200000 284.000000 3
305.200000 167.000000 2
306.200000 204.000000 2
307.300000 1313.000000 16
308.300000 420.000000 5
309.300000 154.000000 2
310.300000 52.000000 1
311.300000 121.000000 1
312.300000 58.000000 1
313.300000 44.000000 1
315.300000 87.000000 1
316.300000 188.000000 2
317.300000 222.000000 3
318.300000 660.000000 8
319.300000 206.000000 2
320.300000 172.000000 2
321.300000 87.000000 1
322.300000 92.000000 1
325.300000 63.000000 1
326.300000 119.000000 1
327.300000 111.000000 1
329.300000 24.000000 1
330.300000 372.000000 4
331.300000 532.000000 6
332.300000 478.000000 6
333.200000 1209.000000 14
334.200000 1185.000000 14
335.200000 706.000000 8
336.200000 666.000000 8
337.200000 270.000000 3
338.200000 38.000000 1
339.200000 21.000000 1
340.200000 19.000000 1
341.200000 10.000000 1
342.200000 89.000000 1
343.200000 86.000000 1
344.200000 60.000000 1
345.200000 82.000000 1
346.200000 449.000000 5
347.200000 121.000000 1
348.200000 119.000000 1
349.200000 63.000000 1
351.200000 150.000000 2
352.200000 65.000000 1
353.200000 16.000000 1
355.200000 121.000000 1
356.200000 18.000000 1
357.200000 22.000000 1
358.200000 57.000000 1
359.200000 50.000000 1
360.200000 63.000000 1
361.200000 13.000000 1
362.200000 828.000000 10
363.200000 390.000000 5
364.250000 3805.000000 45
365.300000 1225.000000 15
366.300000 630.000000 8
367.300000 153.000000 2
368.300000 116.000000 1
369.300000 62.000000 1
370.300000 54.000000 1
371.300000 46.000000 1
372.300000 42.000000 1
374.300000 62.000000 1
375.300000 79.000000 1
376.300000 100.000000 1
377.300000 137.000000 2
378.300000 57.000000 1
379.300000 94.000000 1
380.300000 16.000000 1
381.300000 86.000000 1
382.300000 90.000000 1
383.300000 47.000000 1
384.300000 18.000000 1
385.300000 76.000000 1
386.300000 41.000000 1
387.300000 29.000000 1
389.300000 14.000000 1
390.300000 118.000000 1
391.300000 153.000000 2
392.300000 76.000000 1
394.300000 49.000000 1
395.300000 94.000000 1
397.300000 86.000000 1
400.300000 142.000000 2
402.300000 50.000000 1
403.300000 79.000000 1
404.300000 105.000000 1
405.300000 63.000000 1
406.300000 116.000000 1
409.300000 84.000000 1
410.300000 27.000000 1
411.300000 90.000000 1
412.300000 29.000000 1
413.300000 8.000000 1
414.300000 74.000000 1
415.300000 84.000000 1
416.300000 30.000000 1
417.300000 11.000000 1
418.300000 73.000000 1
420.300000 193.000000 2
421.300000 300.000000 4
422.300000 178.000000 2
423.300000 146.000000 2
424.300000 174.000000 2
425.300000 84.000000 1
426.300000 39.000000 1
428.300000 97.000000 1
430.300000 97.000000 1
431.300000 62.000000 1
432.300000 84.000000 1
433.300000 34.000000 1
434.300000 47.000000 1
435.300000 121.000000 1
436.300000 199.000000 2
437.300000 5.000000 1
438.300000 90.000000 1
439.300000 151.000000 2
440.300000 92.000000 1
441.300000 18.000000 1
444.300000 47.000000 1
445.300000 108.000000 1
446.300000 19.000000 1
447.300000 47.000000 1
450.300000 19.000000 1
451.300000 142.000000 2
452.300000 806.000000 10
453.300000 292.000000 3
454.300000 126.000000 2
455.300000 110.000000 1
456.300000 57.000000 1
457.300000 68.000000 1
458.300000 121.000000 1
459.300000 90.000000 1
460.300000 41.000000 1
461.300000 52.000000 1
463.300000 41.000000 1
464.300000 63.000000 1
465.300000 130.000000 2
466.300000 110.000000 1
467.300000 793.000000 9
468.300000 231.000000 3
469.300000 81.000000 1
470.300000 55.000000 1
471.300000 79.000000 1
472.300000 29.000000 1
473.300000 70.000000 1
474.300000 118.000000 1
476.300000 14.000000 1
478.300000 11.000000 1
479.300000 29.000000 1
480.300000 10.000000 1
481.300000 54.000000 1
483.300000 154.000000 2
484.300000 81.000000 1
485.300000 70.000000 1
488.300000 16.000000 1
489.300000 49.000000 1
490.300000 63.000000 1
491.300000 39.000000 1
493.300000 84.000000 1
494.300000 60.000000 1
495.300000 97.000000 1
496.300000 94.000000 1
497.300000 14.000000 1
498.300000 76.000000 1
499.300000 60.000000 1
//