ACCESSION: MSBNK-GL_Sciences_Inc-GLS00096
RECORD_TITLE: D-Glutamine; EI-B; MS; 3 TMS; RT: 723.18 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: GL Sciences Inc.
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$NAME: D-Glutamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H10N2O3
CH$EXACT_MASS: 146.06914
CH$SMILES: NC(=O)CC[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
CH$LINK: CAS
5959-95-5
CH$LINK: CHEBI
17061
CH$LINK: KEGG
C00819
CH$LINK: PUBCHEM 4077
CH$LINK: INCHIKEY
ZDXPYRJPNDTMRX-GSVOUGTGSA-N
CH$LINK: COMPTOX
DTXSID6046345
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$CHROMATOGRAPHY: RETENTION_INDEX 1786
AC$CHROMATOGRAPHY: RETENTION_TIME 723.18
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0a4i-0920000000-c34d6fc3a22bb5865f8f
PK$NUM_PEAK: 376
PK$PEAK: m/z int. rel.int.
86.000000 3034.000000 8
87.050000 1747.000000 5
88.100000 695.000000 2
89.050000 1240.000000 3
90.050000 3290.000000 9
91.100000 644.000000 2
92.100000 217.000000 1
93.100000 380.000000 1
94.100000 783.000000 2
95.100000 268.000000 1
96.100000 497.000000 1
97.100000 700.000000 2
98.050000 2316.000000 6
99.100000 1375.000000 4
100.100000 18650.000000 50
101.050000 3910.000000 11
102.100000 2393.000000 6
103.050000 2237.000000 6
104.000000 351.000000 1
105.000000 494.000000 1
106.000000 114.000000 1
107.000000 234.000000 1
108.000000 164.000000 1
109.000000 198.000000 1
110.000000 726.000000 2
111.100000 548.000000 1
112.050000 4575.000000 12
113.100000 3820.000000 10
114.100000 17409.000000 47
115.100000 10524.000000 28
116.100000 13534.000000 37
117.100000 4966.000000 13
118.100000 1530.000000 4
119.100000 1594.000000 4
120.100000 164.000000 1
121.100000 281.000000 1
122.100000 68.000000 1
123.100000 129.000000 1
124.100000 378.000000 1
125.100000 292.000000 1
126.050000 5728.000000 15
127.150000 1984.000000 5
128.100000 28876.000000 78
129.100000 8454.000000 23
130.100000 9129.000000 25
131.100000 27799.000000 75
132.100000 7886.000000 21
133.050000 12108.000000 33
134.050000 2042.000000 6
135.100000 1372.000000 4
136.100000 111.000000 1
137.100000 50.000000 1
138.100000 311.000000 1
139.100000 16817.000000 45
140.150000 6059.000000 16
141.100000 1561.000000 4
142.150000 8491.000000 23
143.100000 1497.000000 4
144.150000 3189.000000 9
145.150000 18104.000000 49
146.150000 3370.000000 9
147.100000 58650.000000 159
148.100000 10849.000000 29
149.100000 9022.000000 24
150.150000 1170.000000 3
151.100000 460.000000 1
152.100000 225.000000 1
153.100000 785.000000 2
154.150000 1454.000000 4
155.150000 115538.000000 312
156.150000 369503.000000 999
157.150000 53622.000000 145
158.100000 16529.000000 45
159.150000 2463.000000 7
160.150000 1295.000000 4
161.100000 655.000000 2
162.150000 1435.000000 4
163.200000 762.000000 2
164.200000 305.000000 1
165.200000 178.000000 1
166.100000 286.000000 1
167.100000 1706.000000 5
168.100000 735.000000 2
169.100000 223.000000 1
170.100000 244.000000 1
171.100000 654.000000 2
172.100000 2983.000000 8
173.100000 7289.000000 20
174.100000 2110.000000 6
175.100000 655.000000 2
176.100000 620.000000 2
177.100000 255.000000 1
178.100000 204.000000 1
179.100000 215.000000 1
180.100000 121.000000 1
181.100000 201.000000 1
182.100000 287.000000 1
183.100000 1402.000000 4
184.100000 513.000000 1
185.100000 658.000000 2
186.100000 665.000000 2
187.100000 639.000000 2
188.100000 6759.000000 18
189.050000 1501.000000 4
190.100000 902.000000 2
191.100000 287.000000 1
192.100000 162.000000 1
193.100000 268.000000 1
194.100000 57.000000 1
195.100000 79.000000 1
196.100000 86.000000 1
197.100000 460.000000 1
198.100000 324.000000 1
199.100000 174.000000 1
200.100000 938.000000 3
201.100000 346.000000 1
202.150000 2207.000000 6
203.100000 42370.000000 115
204.100000 10588.000000 29
205.100000 4230.000000 11
206.100000 908.000000 2
207.100000 385.000000 1
208.100000 246.000000 1
209.100000 186.000000 1
210.100000 26.000000 1
211.050000 1660.000000 4
212.100000 510.000000 1
213.050000 1423.000000 4
214.100000 1358.000000 4
215.100000 666.000000 2
216.100000 4092.000000 11
217.100000 3049.000000 8
218.100000 10516.000000 28
219.050000 3684.000000 10
220.100000 1431.000000 4
221.100000 3202.000000 9
222.100000 849.000000 2
223.100000 490.000000 1
225.100000 164.000000 1
226.200000 268.000000 1
227.150000 5484.000000 15
228.150000 2847.000000 8
229.150000 21088.000000 57
230.100000 11406.000000 31
231.100000 3566.000000 10
232.100000 7052.000000 19
233.150000 1606.000000 4
234.100000 620.000000 2
235.100000 146.000000 1
236.100000 36.000000 1
238.100000 100.000000 1
239.100000 710.000000 2
240.100000 471.000000 1
241.100000 530.000000 1
242.100000 359.000000 1
243.150000 1485.000000 4
244.150000 5037.000000 14
245.150000 80093.000000 217
246.150000 16800.000000 45
247.150000 7230.000000 20
248.100000 1729.000000 5
249.100000 417.000000 1
250.100000 198.000000 1
251.100000 63.000000 1
252.100000 19.000000 1
253.100000 118.000000 1
254.100000 102.000000 1
255.100000 399.000000 1
256.100000 306.000000 1
257.100000 5513.000000 15
258.150000 3474.000000 9
259.100000 1018.000000 3
260.100000 362.000000 1
261.100000 218.000000 1
262.100000 92.000000 1
263.100000 79.000000 1
264.100000 124.000000 1
265.100000 116.000000 1
266.100000 111.000000 1
267.100000 68.000000 1
268.100000 46.000000 1
269.100000 44.000000 1
270.100000 127.000000 1
271.200000 394.000000 1
272.150000 4847.000000 13
273.200000 7922.000000 21
274.150000 2045.000000 6
275.100000 1142.000000 3
276.100000 314.000000 1
277.100000 191.000000 1
278.100000 44.000000 1
280.100000 27.000000 1
281.100000 186.000000 1
282.100000 76.000000 1
283.100000 10.000000 1
284.100000 36.000000 1
285.100000 444.000000 1
286.100000 113.000000 1
287.100000 102.000000 1
288.100000 137.000000 1
289.100000 19.000000 1
290.100000 244.000000 1
291.100000 566.000000 2
292.100000 68.000000 1
293.100000 92.000000 1
294.100000 105.000000 1
295.100000 41.000000 1
296.100000 84.000000 1
297.100000 89.000000 1
298.100000 137.000000 1
299.100000 57.000000 1
300.200000 126.000000 1
301.150000 7513.000000 20
302.100000 2223.000000 6
303.200000 1353.000000 4
304.200000 439.000000 1
305.200000 198.000000 1
306.200000 98.000000 1
307.200000 182.000000 1
308.200000 97.000000 1
309.200000 60.000000 1
310.200000 16.000000 1
311.200000 74.000000 1
313.200000 14.000000 1
315.200000 63.000000 1
316.200000 145.000000 1
317.200000 391.000000 1
318.200000 103.000000 1
319.200000 286.000000 1
320.200000 159.000000 1
321.200000 62.000000 1
324.200000 10.000000 1
325.200000 73.000000 1
326.200000 42.000000 1
327.200000 97.000000 1
329.200000 444.000000 1
330.200000 289.000000 1
331.200000 546.000000 1
332.200000 143.000000 1
333.200000 52.000000 1
336.200000 3.000000 1
337.200000 36.000000 1
338.200000 31.000000 1
339.200000 39.000000 1
340.200000 24.000000 1
341.200000 74.000000 1
342.200000 124.000000 1
343.200000 132.000000 1
344.200000 697.000000 2
345.200000 281.000000 1
346.200000 343.000000 1
347.200000 19850.000000 54
348.150000 5783.000000 16
349.200000 2692.000000 7
350.200000 527.000000 1
351.200000 106.000000 1
352.200000 42.000000 1
354.200000 65.000000 1
355.200000 46.000000 1
356.200000 79.000000 1
357.200000 92.000000 1
358.200000 26.000000 1
360.200000 11.000000 1
361.200000 164.000000 1
362.200000 7887.000000 21
363.150000 2618.000000 7
364.200000 1089.000000 3
365.200000 329.000000 1
366.200000 159.000000 1
367.200000 5.000000 1
368.200000 74.000000 1
369.200000 34.000000 1
370.200000 27.000000 1
371.200000 60.000000 1
372.200000 52.000000 1
374.200000 86.000000 1
375.200000 78.000000 1
377.200000 21.000000 1
378.200000 97.000000 1
379.200000 78.000000 1
380.200000 21.000000 1
381.200000 22.000000 1
382.200000 86.000000 1
383.200000 132.000000 1
384.200000 16.000000 1
385.200000 95.000000 1
386.200000 52.000000 1
387.200000 38.000000 1
388.200000 82.000000 1
389.200000 68.000000 1
390.200000 34.000000 1
391.200000 50.000000 1
394.200000 130.000000 1
395.200000 16.000000 1
396.200000 13.000000 1
397.200000 58.000000 1
399.200000 140.000000 1
401.200000 127.000000 1
402.200000 103.000000 1
403.200000 92.000000 1
404.200000 89.000000 1
405.200000 105.000000 1
406.200000 49.000000 1
407.200000 2.000000 1
408.200000 38.000000 1
409.200000 31.000000 1
411.200000 21.000000 1
412.200000 8.000000 1
414.200000 70.000000 1
415.200000 95.000000 1
417.200000 39.000000 1
418.200000 110.000000 1
420.200000 33.000000 1
421.200000 6.000000 1
423.200000 89.000000 1
425.200000 76.000000 1
426.200000 38.000000 1
427.200000 65.000000 1
428.200000 134.000000 1
429.200000 41.000000 1
430.200000 71.000000 1
431.200000 60.000000 1
434.200000 2.000000 1
435.200000 130.000000 1
437.200000 19.000000 1
438.200000 3.000000 1
439.200000 13.000000 1
440.200000 142.000000 1
441.200000 87.000000 1
443.200000 76.000000 1
444.200000 3.000000 1
445.200000 86.000000 1
446.200000 29.000000 1
447.200000 55.000000 1
448.200000 24.000000 1
449.200000 3.000000 1
451.200000 76.000000 1
453.200000 87.000000 1
454.200000 36.000000 1
455.200000 33.000000 1
456.200000 8.000000 1
458.200000 19.000000 1
459.200000 42.000000 1
460.200000 16.000000 1
461.200000 89.000000 1
463.200000 98.000000 1
464.200000 86.000000 1
465.200000 76.000000 1
468.200000 71.000000 1
469.200000 44.000000 1
471.200000 71.000000 1
472.200000 52.000000 1
473.200000 16.000000 1
474.200000 78.000000 1
475.200000 27.000000 1
476.200000 73.000000 1
477.200000 14.000000 1
478.200000 66.000000 1
479.200000 62.000000 1
480.200000 10.000000 1
481.200000 6.000000 1
483.200000 81.000000 1
484.200000 175.000000 1
485.200000 71.000000 1
486.200000 2.000000 1
487.200000 62.000000 1
488.200000 38.000000 1
489.200000 84.000000 1
490.200000 13.000000 1
491.200000 36.000000 1
492.200000 30.000000 1
493.200000 60.000000 1
494.200000 34.000000 1
495.200000 36.000000 1
497.200000 111.000000 1
499.200000 26.000000 1
//
