ACCESSION: MSBNK-GL_Sciences_Inc-GLS00159
RECORD_TITLE: Dihydroxyacetone; EI-B; MS; n TMS; RT: 437.88 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$NAME: Dihydroxyacetone
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.03169
CH$SMILES: OCC(=O)CO
CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
CH$LINK: CAS
96-26-4
CH$LINK: CHEBI
16016
CH$LINK: KEGG
C00184
CH$LINK: PUBCHEM 3484
CH$LINK: INCHIKEY
RXKJFZQQPQGTFL-UHFFFAOYSA-N
AC$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 1260
AC$CHROMATOGRAPHY: RETENTION_TIME 437.88
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0gvk-1900000000-bd875a5207eb70c5beb8
PK$NUM_PEAK: 379
PK$PEAK: m/z int. rel.int.
86.000000 4849.000000 25
87.000000 5241.000000 27
88.000000 10044.000000 52
89.000000 83145.000000 430
90.000000 7143.000000 37
91.000000 3514.000000 18
92.000000 124.000000 1
93.000000 3.000000 1
94.000000 63.000000 1
95.000000 138.000000 1
96.000000 143.000000 1
97.000000 167.000000 1
98.050000 3382.000000 18
99.050000 2291.000000 12
100.000000 45986.000000 238
101.000000 8434.000000 44
102.000000 19924.000000 103
103.000000 170286.000000 881
104.000000 16881.000000 87
105.050000 22223.000000 115
106.050000 1814.000000 9
107.100000 668.000000 3
108.100000 129.000000 1
110.100000 116.000000 1
111.100000 49.000000 1
112.100000 367.000000 2
113.050000 1982.000000 10
114.000000 20114.000000 104
115.000000 5580.000000 29
116.050000 5879.000000 30
116.950000 12981.000000 67
117.950000 1962.000000 10
119.000000 8087.000000 42
120.000000 855.000000 4
121.000000 345.000000 2
122.000000 113.000000 1
123.000000 5.000000 1
124.000000 119.000000 1
125.000000 142.000000 1
126.000000 457.000000 2
127.000000 783.000000 4
128.000000 8330.000000 43
129.000000 3916.000000 20
130.050000 2632.000000 14
131.000000 9818.000000 51
132.050000 1555.000000 8
133.000000 68124.000000 353
134.000000 9190.000000 48
135.000000 4415.000000 23
136.000000 418.000000 2
137.000000 103.000000 1
138.000000 78.000000 1
139.000000 33.000000 1
140.000000 177.000000 1
141.000000 329.000000 2
142.050000 40072.000000 207
143.000000 4946.000000 26
144.000000 2905.000000 15
145.000000 529.000000 3
146.050000 1068.000000 6
147.000000 193015.000000 999
148.050000 28954.000000 150
149.000000 16246.000000 84
150.000000 1694.000000 9
151.000000 446.000000 2
152.000000 162.000000 1
153.000000 26.000000 1
154.000000 49.000000 1
155.000000 73.000000 1
156.000000 314.000000 2
157.000000 994.000000 5
158.000000 5268.000000 27
159.050000 982.000000 5
160.050000 36357.000000 188
161.050000 4710.000000 24
162.050000 2559.000000 13
163.000000 95441.000000 494
164.000000 14858.000000 77
164.950000 7897.000000 41
166.000000 892.000000 5
167.000000 281.000000 1
168.000000 102.000000 1
169.000000 14.000000 1
170.000000 24.000000 1
171.000000 337.000000 2
172.000000 10167.000000 53
173.000000 75737.000000 392
174.000000 12097.000000 63
175.000000 4252.000000 22
176.000000 466.000000 2
177.000000 5606.000000 29
178.000000 898.000000 5
179.000000 481.000000 2
180.000000 73.000000 1
181.000000 11.000000 1
182.000000 34.000000 1
183.000000 41.000000 1
184.000000 98.000000 1
184.900000 161.000000 1
185.900000 2356.000000 12
186.900000 911.000000 5
187.950000 4922.000000 25
188.950000 7850.000000 41
189.950000 1836.000000 10
190.950000 10787.000000 56
192.000000 1593.000000 8
193.000000 881.000000 5
194.000000 134.000000 1
195.000000 46.000000 1
196.000000 130.000000 1
198.000000 89.000000 1
199.000000 19.000000 1
199.900000 1222.000000 6
200.950000 2936.000000 15
201.950000 7367.000000 38
202.950000 2108.000000 11
203.950000 4107.000000 21
205.000000 1215.000000 6
206.000000 497.000000 3
207.000000 391.000000 2
208.000000 63.000000 1
209.000000 166.000000 1
210.000000 58.000000 1
211.000000 5.000000 1
212.000000 3.000000 1
213.000000 19.000000 1
214.000000 145.000000 1
214.900000 24.000000 1
215.950000 3403.000000 18
216.950000 4905.000000 25
217.900000 2633.000000 14
218.900000 801.000000 4
219.900000 225.000000 1
220.900000 218.000000 1
221.900000 66.000000 1
222.900000 5.000000 1
223.900000 30.000000 1
224.900000 82.000000 1
225.900000 143.000000 1
226.900000 65.000000 1
227.900000 62.000000 1
229.900000 335.000000 2
230.900000 546.000000 3
231.950000 11135.000000 58
232.950000 2797.000000 14
233.950000 1180.000000 6
234.900000 260.000000 1
235.900000 73.000000 1
236.900000 8.000000 1
237.900000 54.000000 1
238.900000 18.000000 1
239.900000 13.000000 1
240.900000 121.000000 1
242.900000 84.000000 1
243.900000 11.000000 1
244.900000 62.000000 1
245.900000 8.000000 1
246.900000 106.000000 1
247.950000 38233.000000 198
248.900000 8046.000000 42
249.950000 3743.000000 19
250.900000 522.000000 3
251.900000 121.000000 1
252.900000 145.000000 1
253.900000 175.000000 1
254.900000 70.000000 1
255.900000 76.000000 1
256.900000 36.000000 1
257.900000 14.000000 1
258.900000 70.000000 1
259.900000 47.000000 1
260.900000 100.000000 1
261.900000 110.000000 1
262.950000 7602.000000 39
263.950000 1973.000000 10
264.900000 590.000000 3
265.900000 198.000000 1
266.900000 52.000000 1
267.900000 8.000000 1
268.900000 49.000000 1
269.900000 14.000000 1
270.900000 74.000000 1
271.900000 46.000000 1
272.900000 46.000000 1
273.900000 21.000000 1
274.900000 63.000000 1
275.900000 55.000000 1
276.900000 46.000000 1
277.900000 73.000000 1
278.900000 130.000000 1
281.900000 119.000000 1
282.900000 74.000000 1
284.900000 29.000000 1
285.900000 10.000000 1
287.900000 29.000000 1
288.900000 13.000000 1
289.900000 127.000000 1
291.900000 13.000000 1
292.900000 138.000000 1
293.900000 55.000000 1
295.900000 86.000000 1
296.900000 86.000000 1
297.900000 90.000000 1
298.900000 97.000000 1
299.900000 22.000000 1
300.900000 60.000000 1
301.900000 82.000000 1
302.900000 26.000000 1
303.900000 114.000000 1
304.900000 27.000000 1
305.900000 21.000000 1
306.900000 19.000000 1
307.900000 55.000000 1
308.900000 24.000000 1
309.900000 47.000000 1
310.900000 55.000000 1
311.900000 132.000000 1
312.900000 148.000000 1
313.900000 103.000000 1
314.900000 13.000000 1
315.900000 68.000000 1
316.900000 21.000000 1
317.900000 89.000000 1
318.900000 106.000000 1
319.900000 68.000000 1
320.900000 89.000000 1
321.900000 6.000000 1
322.900000 46.000000 1
323.900000 54.000000 1
324.900000 76.000000 1
325.900000 66.000000 1
326.900000 178.000000 1
327.900000 158.000000 1
328.900000 5.000000 1
329.900000 82.000000 1
330.900000 81.000000 1
331.900000 68.000000 1
332.900000 31.000000 1
333.900000 54.000000 1
334.900000 55.000000 1
335.900000 52.000000 1
337.900000 46.000000 1
338.900000 114.000000 1
339.900000 22.000000 1
341.900000 105.000000 1
342.900000 8.000000 1
343.900000 13.000000 1
345.900000 55.000000 1
346.900000 90.000000 1
347.900000 27.000000 1
348.900000 105.000000 1
350.900000 58.000000 1
351.900000 22.000000 1
352.900000 121.000000 1
353.900000 21.000000 1
354.900000 5.000000 1
355.900000 50.000000 1
356.900000 44.000000 1
357.900000 84.000000 1
358.900000 111.000000 1
359.900000 116.000000 1
360.900000 90.000000 1
361.900000 92.000000 1
362.900000 66.000000 1
365.900000 44.000000 1
366.900000 89.000000 1
367.900000 16.000000 1
369.900000 30.000000 1
371.900000 34.000000 1
373.900000 10.000000 1
375.900000 14.000000 1
376.900000 42.000000 1
377.900000 94.000000 1
380.900000 29.000000 1
381.900000 95.000000 1
382.900000 14.000000 1
384.900000 46.000000 1
385.900000 66.000000 1
386.900000 50.000000 1
387.900000 92.000000 1
388.900000 92.000000 1
390.900000 95.000000 1
391.900000 29.000000 1
392.900000 11.000000 1
393.900000 81.000000 1
394.900000 87.000000 1
395.900000 111.000000 1
396.900000 14.000000 1
397.900000 118.000000 1
398.900000 26.000000 1
399.900000 30.000000 1
400.900000 78.000000 1
401.900000 8.000000 1
402.900000 84.000000 1
404.900000 66.000000 1
405.900000 78.000000 1
406.900000 16.000000 1
407.900000 38.000000 1
408.900000 57.000000 1
409.900000 46.000000 1
410.900000 38.000000 1
411.900000 130.000000 1
412.900000 19.000000 1
413.900000 62.000000 1
414.900000 82.000000 1
415.900000 16.000000 1
416.900000 47.000000 1
417.900000 62.000000 1
418.900000 2.000000 1
419.900000 19.000000 1
420.900000 16.000000 1
421.900000 57.000000 1
422.900000 70.000000 1
423.900000 65.000000 1
424.900000 11.000000 1
425.900000 127.000000 1
426.900000 62.000000 1
427.900000 19.000000 1
428.900000 60.000000 1
429.900000 5.000000 1
430.900000 8.000000 1
431.900000 119.000000 1
432.900000 138.000000 1
433.900000 44.000000 1
435.900000 97.000000 1
437.900000 97.000000 1
439.900000 19.000000 1
440.900000 86.000000 1
441.900000 122.000000 1
442.900000 49.000000 1
443.900000 29.000000 1
444.900000 52.000000 1
445.900000 10.000000 1
446.900000 18.000000 1
447.900000 82.000000 1
448.900000 44.000000 1
449.900000 29.000000 1
450.900000 29.000000 1
451.900000 30.000000 1
452.900000 130.000000 1
453.900000 62.000000 1
454.900000 87.000000 1
455.900000 86.000000 1
456.900000 14.000000 1
457.900000 55.000000 1
458.900000 57.000000 1
459.900000 33.000000 1
460.900000 39.000000 1
461.900000 57.000000 1
462.900000 33.000000 1
463.900000 79.000000 1
464.900000 27.000000 1
465.900000 153.000000 1
468.900000 49.000000 1
469.900000 63.000000 1
471.900000 124.000000 1
472.900000 129.000000 1
473.900000 19.000000 1
474.900000 21.000000 1
475.900000 31.000000 1
476.900000 34.000000 1
477.900000 5.000000 1
480.900000 30.000000 1
482.900000 16.000000 1
483.900000 18.000000 1
485.900000 47.000000 1
486.900000 39.000000 1
487.900000 5.000000 1
488.900000 52.000000 1
489.900000 19.000000 1
490.900000 81.000000 1
491.900000 42.000000 1
492.900000 13.000000 1
493.900000 26.000000 1
494.900000 6.000000 1
495.900000 126.000000 1
496.900000 29.000000 1
497.900000 44.000000 1
498.900000 103.000000 1
//
