ACCESSION: MSBNK-GL_Sciences_Inc-GLS00015
RECORD_TITLE: N-Acetyl-DL-Valine; EI-B; MS; n TMS; RT: 512.39 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$NAME: N-Acetyl-DL-Valine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H13NO3
CH$EXACT_MASS: 159.08954
CH$SMILES: CC(=O)NC(C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)
CH$LINK: CAS
3067-19-4
CH$LINK: INCHIKEY
IHYJTAOFMMMOPX-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$CHROMATOGRAPHY: RETENTION_INDEX 1380
AC$CHROMATOGRAPHY: RETENTION_TIME 512.39
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-03di-0910000000-eb15d3e402321f301a5b
PK$NUM_PEAK: 356
PK$PEAK: m/z int. rel.int.
86.050000 9885.000000 19
87.050000 11405.000000 22
88.100000 2839.000000 5
89.100000 4868.000000 9
90.150000 1647.000000 3
91.100000 8046.000000 16
92.100000 1090.000000 2
93.100000 822.000000 2
94.100000 377.000000 1
95.100000 329.000000 1
96.100000 7158.000000 14
97.100000 2951.000000 6
98.100000 7338.000000 14
99.050000 42612.000000 82
100.100000 12378.000000 24
101.050000 4092.000000 8
102.100000 6441.000000 12
103.050000 5156.000000 10
104.100000 1095.000000 2
105.100000 495.000000 1
106.100000 82.000000 1
107.100000 86.000000 1
108.100000 57.000000 1
109.100000 76.000000 1
110.100000 287.000000 1
111.100000 719.000000 1
112.150000 4952.000000 10
113.100000 61628.000000 119
114.100000 518170.000000 999
115.100000 38634.000000 74
116.100000 97756.000000 188
117.100000 24564.000000 47
118.100000 8681.000000 17
119.050000 1570.000000 3
120.000000 225.000000 1
121.000000 44.000000 1
122.000000 70.000000 1
123.000000 119.000000 1
124.000000 279.000000 1
125.100000 265.000000 1
126.100000 11386.000000 22
127.150000 1299.000000 3
128.150000 7171.000000 14
129.150000 3899.000000 8
130.100000 52641.000000 101
131.100000 17358.000000 33
132.100000 28948.000000 56
133.100000 4097.000000 8
134.100000 2729.000000 5
135.100000 521.000000 1
136.100000 150.000000 1
137.100000 26.000000 1
138.100000 177.000000 1
139.100000 226.000000 1
140.100000 1444.000000 3
141.100000 3487.000000 7
142.100000 2508.000000 5
143.100000 2825.000000 5
144.150000 6480.000000 12
145.150000 21033.000000 41
146.150000 111039.000000 214
147.100000 17367.000000 33
148.100000 4932.000000 10
149.100000 652.000000 1
150.100000 76.000000 1
151.100000 94.000000 1
152.100000 137.000000 1
153.100000 18.000000 1
154.100000 337.000000 1
155.100000 252.000000 1
156.150000 20073.000000 39
157.100000 42978.000000 83
158.100000 8806.000000 17
159.100000 2646.000000 5
160.200000 1081.000000 2
161.200000 169.000000 1
162.200000 39.000000 1
163.200000 8.000000 1
164.200000 70.000000 1
165.200000 94.000000 1
166.200000 92.000000 1
167.200000 89.000000 1
169.200000 19.000000 1
170.150000 2216.000000 4
171.150000 1776.000000 3
172.150000 175156.000000 338
173.150000 27064.000000 52
174.100000 23738.000000 46
175.100000 3057.000000 6
176.100000 894.000000 2
177.100000 182.000000 1
178.100000 102.000000 1
179.100000 231.000000 1
180.100000 95.000000 1
181.100000 81.000000 1
182.100000 169.000000 1
183.100000 54.000000 1
184.100000 150.000000 1
185.100000 121.000000 1
186.150000 3397.000000 7
187.100000 67679.000000 130
188.100000 14481.000000 28
189.100000 8402.000000 16
190.100000 1186.000000 2
191.100000 289.000000 1
192.100000 54.000000 1
193.100000 18.000000 1
194.100000 47.000000 1
195.100000 46.000000 1
196.100000 29.000000 1
197.100000 138.000000 1
198.100000 300.000000 1
199.100000 87.000000 1
200.100000 542.000000 1
201.100000 126.000000 1
202.100000 3.000000 1
203.100000 52.000000 1
204.100000 74.000000 1
205.100000 41.000000 1
206.100000 39.000000 1
207.100000 270.000000 1
208.100000 60.000000 1
209.100000 60.000000 1
210.100000 98.000000 1
211.100000 29.000000 1
212.100000 164.000000 1
213.100000 183.000000 1
214.100000 246.000000 1
215.100000 535.000000 1
216.100000 178287.000000 344
217.100000 27260.000000 53
218.100000 8489.000000 16
219.050000 1546.000000 3
220.100000 186.000000 1
221.100000 239.000000 1
222.100000 44.000000 1
223.100000 31.000000 1
224.100000 54.000000 1
225.100000 119.000000 1
226.100000 41.000000 1
227.100000 74.000000 1
228.100000 148.000000 1
230.100000 78.000000 1
231.150000 4510.000000 9
232.150000 2066.000000 4
233.200000 449.000000 1
234.200000 126.000000 1
235.200000 100.000000 1
236.200000 63.000000 1
237.200000 2.000000 1
241.200000 84.000000 1
242.200000 22.000000 1
243.200000 33.000000 1
245.200000 44.000000 1
246.200000 41.000000 1
248.200000 33.000000 1
249.200000 62.000000 1
250.200000 78.000000 1
251.200000 52.000000 1
252.200000 97.000000 1
253.200000 746.000000 1
254.200000 214.000000 1
255.200000 71.000000 1
256.200000 89.000000 1
257.200000 50.000000 1
258.200000 6.000000 1
259.200000 42.000000 1
260.200000 138.000000 1
261.200000 65.000000 1
262.200000 46.000000 1
263.200000 62.000000 1
264.200000 89.000000 1
265.200000 54.000000 1
266.200000 6.000000 1
267.200000 90.000000 1
268.200000 94.000000 1
269.200000 113.000000 1
270.200000 60.000000 1
271.200000 65.000000 1
272.200000 70.000000 1
273.200000 27.000000 1
274.200000 183.000000 1
275.200000 62.000000 1
276.200000 79.000000 1
277.200000 220.000000 1
278.200000 170.000000 1
279.200000 31.000000 1
280.200000 39.000000 1
281.200000 114.000000 1
282.200000 114.000000 1
283.200000 19.000000 1
284.200000 22.000000 1
285.200000 52.000000 1
287.200000 8.000000 1
288.200000 129.000000 1
289.200000 10.000000 1
290.200000 42.000000 1
291.200000 41.000000 1
292.200000 103.000000 1
293.200000 41.000000 1
294.200000 234.000000 1
295.200000 122.000000 1
297.200000 49.000000 1
298.200000 110.000000 1
299.200000 79.000000 1
300.200000 97.000000 1
302.200000 65.000000 1
304.200000 124.000000 1
305.200000 39.000000 1
306.200000 58.000000 1
307.200000 346.000000 1
308.200000 39.000000 1
309.200000 526.000000 1
310.200000 92.000000 1
311.200000 82.000000 1
312.200000 65.000000 1
313.200000 60.000000 1
314.200000 52.000000 1
315.200000 286.000000 1
316.200000 33.000000 1
317.200000 81.000000 1
318.200000 42.000000 1
319.200000 122.000000 1
320.200000 98.000000 1
321.200000 74.000000 1
323.200000 76.000000 1
324.200000 26.000000 1
325.200000 74.000000 1
326.200000 62.000000 1
327.200000 182.000000 1
328.200000 100.000000 1
329.200000 159.000000 1
330.200000 54.000000 1
331.200000 124.000000 1
332.200000 3.000000 1
333.200000 89.000000 1
334.200000 30.000000 1
336.200000 29.000000 1
339.200000 46.000000 1
340.200000 60.000000 1
343.200000 19.000000 1
344.200000 42.000000 1
345.200000 68.000000 1
346.200000 39.000000 1
347.200000 2.000000 1
348.200000 22.000000 1
349.200000 57.000000 1
350.200000 36.000000 1
351.200000 97.000000 1
353.200000 24.000000 1
354.200000 42.000000 1
355.200000 19.000000 1
356.200000 55.000000 1
357.200000 13.000000 1
358.200000 121.000000 1
359.200000 58.000000 1
360.200000 102.000000 1
361.200000 79.000000 1
362.200000 31.000000 1
363.200000 103.000000 1
364.200000 126.000000 1
366.200000 6.000000 1
367.200000 6.000000 1
368.200000 76.000000 1
369.200000 63.000000 1
370.200000 26.000000 1
371.200000 27.000000 1
372.200000 21.000000 1
374.200000 86.000000 1
375.200000 60.000000 1
376.200000 70.000000 1
378.200000 50.000000 1
379.200000 13.000000 1
380.200000 66.000000 1
381.200000 44.000000 1
383.200000 54.000000 1
384.200000 18.000000 1
385.200000 36.000000 1
389.200000 41.000000 1
390.200000 31.000000 1
392.200000 36.000000 1
393.200000 78.000000 1
397.200000 24.000000 1
399.200000 33.000000 1
400.200000 50.000000 1
401.200000 50.000000 1
403.200000 98.000000 1
404.200000 39.000000 1
405.200000 249.000000 1
406.200000 66.000000 1
409.200000 54.000000 1
411.200000 65.000000 1
414.200000 116.000000 1
417.200000 71.000000 1
419.200000 66.000000 1
421.200000 100.000000 1
425.200000 46.000000 1
427.200000 26.000000 1
428.200000 73.000000 1
429.200000 27.000000 1
430.200000 73.000000 1
431.200000 10.000000 1
432.200000 5.000000 1
433.200000 55.000000 1
438.200000 98.000000 1
439.200000 74.000000 1
442.200000 122.000000 1
444.200000 57.000000 1
445.200000 31.000000 1
446.200000 138.000000 1
448.200000 66.000000 1
449.200000 140.000000 1
450.200000 81.000000 1
451.200000 62.000000 1
452.200000 66.000000 1
454.200000 3.000000 1
455.200000 5.000000 1
456.200000 6.000000 1
457.200000 10.000000 1
458.200000 50.000000 1
459.200000 10.000000 1
460.200000 90.000000 1
461.200000 49.000000 1
462.200000 3.000000 1
463.200000 74.000000 1
464.200000 58.000000 1
466.200000 36.000000 1
467.200000 46.000000 1
468.200000 33.000000 1
469.200000 2.000000 1
470.200000 42.000000 1
471.200000 13.000000 1
472.200000 26.000000 1
473.200000 74.000000 1
474.200000 78.000000 1
475.200000 8.000000 1
476.200000 18.000000 1
477.200000 14.000000 1
478.200000 21.000000 1
479.200000 13.000000 1
481.200000 41.000000 1
482.200000 114.000000 1
483.200000 90.000000 1
484.200000 63.000000 1
485.200000 39.000000 1
486.200000 39.000000 1
487.200000 68.000000 1
488.200000 63.000000 1
489.200000 55.000000 1
491.200000 27.000000 1
493.200000 71.000000 1
494.200000 31.000000 1
496.200000 46.000000 1
497.200000 60.000000 1
498.200000 52.000000 1
499.200000 10.000000 1
//