ACCESSION: MSBNK-GL_Sciences_Inc-GLS00051
RECORD_TITLE: N-Acetyl-DL-alanine; EI-B; MS; n TMS; RT: 440.95 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$NAME: N-Acetyl-DL-alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO3
CH$EXACT_MASS: 131.05824
CH$SMILES: CC(=O)NC(C)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
CH$LINK: CAS
1115-69-1
CH$LINK: INCHIKEY
KTHDTJVBEPMMGL-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$CHROMATOGRAPHY: RETENTION_INDEX 1264
AC$CHROMATOGRAPHY: RETENTION_TIME 440.95
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-05n0-2900000000-1c8dc69dd1f36ff63bdd
PK$NUM_PEAK: 353
PK$PEAK: m/z int. rel.int.
86.050000 320079.000000 999
87.050000 19922.000000 62
88.050000 3252.000000 10
89.050000 5649.000000 18
90.100000 807.000000 3
91.100000 2986.000000 9
92.100000 422.000000 1
93.100000 582.000000 2
94.100000 802.000000 3
95.100000 41.000000 1
96.100000 433.000000 1
97.100000 193.000000 1
98.100000 628.000000 2
99.100000 2863.000000 9
100.100000 36007.000000 112
101.100000 39177.000000 122
102.100000 24217.000000 76
103.050000 23817.000000 74
104.050000 3114.000000 10
105.000000 1196.000000 4
106.000000 124.000000 1
107.000000 105.000000 1
108.000000 102.000000 1
109.000000 8.000000 1
110.000000 119.000000 1
111.000000 81.000000 1
112.100000 346.000000 1
113.100000 5126.000000 16
114.100000 5196.000000 16
115.150000 5099.000000 16
116.100000 148999.000000 465
117.100000 48543.000000 152
118.100000 148740.000000 464
119.100000 19190.000000 60
120.100000 6194.000000 19
121.100000 631.000000 2
122.100000 70.000000 1
123.100000 116.000000 1
124.100000 33.000000 1
125.100000 6.000000 1
126.100000 298.000000 1
127.100000 297.000000 1
128.100000 33098.000000 103
129.100000 23044.000000 72
130.100000 15993.000000 50
131.100000 12198.000000 38
132.100000 2790.000000 9
133.100000 606.000000 2
134.100000 50.000000 1
135.100000 242.000000 1
137.100000 70.000000 1
138.100000 58.000000 1
140.100000 268.000000 1
141.100000 175.000000 1
142.150000 9684.000000 30
143.150000 5580.000000 17
144.150000 72363.000000 226
145.150000 10782.000000 34
146.100000 149070.000000 465
147.150000 15896.000000 50
148.150000 5864.000000 18
149.100000 425.000000 1
150.100000 150.000000 1
151.100000 79.000000 1
152.100000 90.000000 1
153.100000 16.000000 1
154.100000 65.000000 1
155.100000 33.000000 1
156.100000 215.000000 1
157.200000 300.000000 1
158.150000 35391.000000 110
159.150000 305719.000000 954
160.150000 48443.000000 151
161.150000 13712.000000 43
162.200000 1546.000000 5
163.200000 92.000000 1
164.200000 30.000000 1
165.200000 225.000000 1
166.200000 71.000000 1
167.200000 95.000000 1
168.200000 182.000000 1
169.200000 135.000000 1
170.200000 167.000000 1
171.200000 92.000000 1
172.200000 209.000000 1
173.200000 6.000000 1
175.200000 2.000000 1
176.200000 8.000000 1
178.200000 87.000000 1
179.200000 87.000000 1
180.200000 47.000000 1
181.200000 89.000000 1
182.200000 135.000000 1
183.200000 82.000000 1
184.200000 78.000000 1
185.200000 13.000000 1
186.200000 346.000000 1
187.150000 1623.000000 5
188.050000 245597.000000 767
189.100000 31186.000000 97
190.050000 10992.000000 34
191.100000 1058.000000 3
192.100000 215.000000 1
193.100000 58.000000 1
195.100000 89.000000 1
196.100000 102.000000 1
197.100000 130.000000 1
198.100000 41.000000 1
200.100000 148.000000 1
201.100000 153.000000 1
202.100000 36.000000 1
203.100000 1924.000000 6
204.050000 1904.000000 6
205.100000 375.000000 1
206.100000 146.000000 1
207.100000 570.000000 2
208.100000 100.000000 1
209.100000 116.000000 1
210.100000 110.000000 1
211.100000 74.000000 1
212.100000 49.000000 1
214.100000 54.000000 1
215.100000 21.000000 1
216.100000 142.000000 1
217.100000 90.000000 1
218.100000 78.000000 1
219.100000 612.000000 2
220.100000 39.000000 1
221.100000 60.000000 1
222.100000 122.000000 1
223.100000 79.000000 1
224.100000 44.000000 1
225.100000 34.000000 1
226.100000 44.000000 1
229.100000 90.000000 1
231.100000 24.000000 1
232.100000 246.000000 1
233.100000 46.000000 1
234.100000 78.000000 1
236.100000 13.000000 1
237.100000 22.000000 1
238.100000 52.000000 1
239.100000 78.000000 1
241.100000 2.000000 1
242.100000 33.000000 1
245.100000 84.000000 1
246.100000 22.000000 1
247.100000 57.000000 1
248.100000 21.000000 1
249.100000 71.000000 1
250.100000 57.000000 1
251.100000 18.000000 1
252.100000 116.000000 1
253.100000 378.000000 1
254.100000 220.000000 1
255.100000 76.000000 1
256.100000 44.000000 1
257.100000 30.000000 1
258.100000 81.000000 1
260.100000 225.000000 1
261.100000 108.000000 1
262.100000 24.000000 1
263.100000 98.000000 1
264.100000 164.000000 1
265.100000 92.000000 1
266.100000 41.000000 1
267.100000 146.000000 1
268.100000 55.000000 1
269.100000 46.000000 1
270.100000 19.000000 1
271.100000 65.000000 1
272.100000 34.000000 1
273.100000 97.000000 1
274.100000 8.000000 1
275.100000 86.000000 1
276.100000 313.000000 1
277.100000 118.000000 1
278.100000 33.000000 1
279.100000 247.000000 1
280.100000 76.000000 1
281.100000 58.000000 1
282.100000 94.000000 1
283.100000 127.000000 1
284.100000 50.000000 1
285.100000 29.000000 1
286.100000 66.000000 1
288.100000 73.000000 1
289.100000 66.000000 1
290.100000 90.000000 1
291.100000 42.000000 1
292.100000 98.000000 1
294.100000 178.000000 1
295.100000 58.000000 1
296.100000 183.000000 1
297.100000 97.000000 1
298.100000 66.000000 1
299.100000 196.000000 1
300.100000 30.000000 1
301.100000 114.000000 1
302.100000 151.000000 1
303.100000 50.000000 1
305.100000 106.000000 1
306.100000 16.000000 1
307.100000 260.000000 1
308.100000 34.000000 1
309.100000 290.000000 1
310.100000 47.000000 1
311.100000 98.000000 1
312.100000 3.000000 1
313.100000 29.000000 1
314.100000 27.000000 1
315.100000 14.000000 1
316.100000 36.000000 1
317.100000 111.000000 1
319.100000 87.000000 1
320.100000 22.000000 1
321.100000 22.000000 1
322.100000 89.000000 1
323.100000 33.000000 1
324.100000 24.000000 1
326.100000 89.000000 1
327.100000 19.000000 1
329.100000 10.000000 1
331.100000 68.000000 1
332.100000 94.000000 1
333.100000 49.000000 1
334.100000 2.000000 1
335.100000 65.000000 1
336.100000 78.000000 1
339.100000 2.000000 1
340.100000 94.000000 1
341.100000 21.000000 1
342.100000 89.000000 1
346.100000 97.000000 1
348.100000 130.000000 1
350.100000 62.000000 1
354.100000 31.000000 1
356.100000 71.000000 1
359.100000 63.000000 1
360.100000 65.000000 1
361.100000 14.000000 1
362.100000 73.000000 1
363.100000 3.000000 1
364.100000 57.000000 1
365.100000 57.000000 1
366.100000 24.000000 1
367.100000 76.000000 1
368.100000 90.000000 1
369.100000 118.000000 1
371.100000 87.000000 1
372.100000 26.000000 1
375.100000 60.000000 1
377.100000 70.000000 1
379.100000 33.000000 1
381.100000 29.000000 1
382.100000 49.000000 1
384.100000 110.000000 1
385.100000 105.000000 1
386.100000 63.000000 1
387.100000 100.000000 1
388.100000 3.000000 1
389.100000 140.000000 1
390.100000 95.000000 1
393.100000 49.000000 1
394.100000 78.000000 1
395.100000 135.000000 1
396.100000 121.000000 1
397.100000 76.000000 1
399.100000 121.000000 1
400.100000 55.000000 1
402.100000 57.000000 1
403.100000 13.000000 1
404.100000 26.000000 1
405.100000 111.000000 1
406.100000 166.000000 1
407.100000 42.000000 1
408.100000 24.000000 1
409.100000 78.000000 1
410.100000 132.000000 1
412.100000 129.000000 1
413.100000 58.000000 1
414.100000 58.000000 1
415.100000 31.000000 1
416.100000 60.000000 1
417.100000 58.000000 1
418.100000 89.000000 1
419.100000 78.000000 1
420.100000 110.000000 1
421.100000 5.000000 1
424.100000 31.000000 1
425.100000 129.000000 1
426.100000 78.000000 1
427.100000 81.000000 1
428.100000 52.000000 1
429.100000 68.000000 1
430.100000 19.000000 1
431.100000 34.000000 1
432.100000 84.000000 1
433.100000 13.000000 1
435.100000 52.000000 1
436.100000 130.000000 1
437.100000 86.000000 1
439.100000 33.000000 1
440.100000 52.000000 1
442.100000 76.000000 1
443.100000 46.000000 1
445.100000 30.000000 1
447.100000 42.000000 1
448.100000 8.000000 1
449.100000 41.000000 1
450.100000 100.000000 1
451.100000 5.000000 1
452.100000 71.000000 1
453.100000 60.000000 1
454.100000 39.000000 1
455.100000 6.000000 1
456.100000 106.000000 1
457.100000 76.000000 1
458.100000 41.000000 1
459.100000 3.000000 1
460.100000 19.000000 1
461.100000 62.000000 1
462.100000 63.000000 1
463.100000 30.000000 1
464.100000 76.000000 1
465.100000 55.000000 1
466.100000 13.000000 1
467.100000 63.000000 1
468.100000 154.000000 1
469.100000 102.000000 1
471.100000 66.000000 1
472.100000 57.000000 1
474.100000 65.000000 1
475.100000 52.000000 1
476.100000 6.000000 1
477.100000 33.000000 1
478.100000 100.000000 1
479.100000 3.000000 1
480.100000 54.000000 1
481.100000 49.000000 1
485.100000 89.000000 1
488.100000 39.000000 1
489.100000 138.000000 1
490.100000 30.000000 1
491.100000 62.000000 1
492.100000 22.000000 1
493.100000 95.000000 1
494.100000 92.000000 1
495.100000 82.000000 1
496.100000 140.000000 1
497.100000 58.000000 1
498.100000 82.000000 1
499.100000 100.000000 1
//
