ACCESSION: MSBNK-GL_Sciences_Inc-GLS00074
RECORD_TITLE: 5-Aminopentanoic acid; EI-B; MS; 3 TMS; RT: 653.41 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$NAME: 5-Aminopentanoic acid
CH$NAME: 5-Aminovaleric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: NCCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
CH$LINK: CAS
660-88-8
CH$LINK: CHEBI
15887
CH$LINK: KEGG
C00431
CH$LINK: PUBCHEM 3720
CH$LINK: INCHIKEY
JJMDCOVWQOJGCB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70216212
AC$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 1641
AC$CHROMATOGRAPHY: RETENTION_TIME 653.41
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-00di-0910000000-74bd5c8746b39b3c0420
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
86.050000 244871.000000 142
87.050000 25581.000000 15
88.050000 12466.000000 7
89.050000 3186.000000 2
90.000000 527.000000 1
91.000000 434.000000 1
92.000000 68.000000 1
93.000000 286.000000 1
94.000000 297.000000 1
95.000000 607.000000 1
96.050000 2323.000000 1
97.100000 3334.000000 2
98.050000 5490.000000 3
99.100000 12646.000000 7
100.100000 143508.000000 83
101.050000 19052.000000 11
102.100000 20108.000000 12
103.100000 5550.000000 3
104.050000 1500.000000 1
104.950000 1069.000000 1
106.000000 145.000000 1
107.000000 161.000000 1
108.000000 116.000000 1
109.000000 204.000000 1
110.000000 951.000000 1
111.150000 931.000000 1
112.100000 27348.000000 16
113.100000 9102.000000 5
114.050000 9893.000000 6
114.950000 11355.000000 7
116.050000 13967.000000 8
117.050000 16063.000000 9
118.050000 3533.000000 2
119.050000 4458.000000 3
120.100000 601.000000 1
121.100000 326.000000 1
122.100000 262.000000 1
123.100000 126.000000 1
124.100000 362.000000 1
125.100000 402.000000 1
126.100000 4761.000000 3
127.050000 2012.000000 1
128.100000 18622.000000 11
129.100000 74014.000000 43
130.100000 59290.000000 34
131.100000 52209.000000 30
132.100000 14161.000000 8
133.100000 32167.000000 19
134.100000 4468.000000 3
135.050000 2829.000000 2
136.100000 321.000000 1
137.100000 302.000000 1
138.100000 748.000000 1
139.100000 410.000000 1
140.100000 1130.000000 1
141.100000 854.000000 1
142.150000 3653.000000 2
143.150000 3383.000000 2
144.100000 6068.000000 4
145.150000 2286.000000 1
146.150000 30335.000000 18
147.100000 212878.000000 123
148.150000 32810.000000 19
149.150000 18488.000000 11
150.100000 2121.000000 1
150.700000 502.000000 1
151.700000 15711.000000 9
152.650000 2831.000000 2
154.150000 35023.000000 20
155.150000 5744.000000 3
156.150000 33534.000000 19
157.150000 6658.000000 4
158.100000 17929.000000 10
159.150000 3712.000000 2
160.150000 6319.000000 4
161.150000 5617.000000 3
162.150000 9639.000000 6
163.150000 2071.000000 1
164.100000 945.000000 1
165.100000 186.000000 1
166.100000 135.000000 1
167.100000 60.000000 1
168.100000 926.000000 1
169.100000 380.000000 1
170.100000 8306.000000 5
171.150000 1970.000000 1
172.100000 22479.000000 13
173.150000 10671.000000 6
174.150000 1724571.000000 999
175.100000 300017.000000 174
176.100000 142462.000000 83
177.100000 16089.000000 9
178.100000 2863.000000 2
179.100000 246.000000 1
180.100000 354.000000 1
181.100000 62.000000 1
182.100000 143.000000 1
183.100000 119.000000 1
184.100000 934.000000 1
185.050000 977.000000 1
186.100000 8794.000000 5
187.050000 2646.000000 2
188.050000 3733.000000 2
189.000000 1734.000000 1
190.000000 945.000000 1
191.000000 594.000000 1
192.000000 553.000000 1
193.000000 233.000000 1
194.000000 63.000000 1
195.000000 82.000000 1
196.000000 50.000000 1
197.000000 116.000000 1
198.000000 356.000000 1
199.150000 919.000000 1
200.100000 132402.000000 77
201.100000 27482.000000 16
202.100000 14652.000000 8
203.050000 7997.000000 5
204.050000 5160.000000 3
205.050000 2342.000000 1
206.100000 913.000000 1
207.100000 751.000000 1
208.100000 226.000000 1
209.100000 76.000000 1
210.100000 38.000000 1
211.100000 50.000000 1
212.100000 367.000000 1
213.100000 170.000000 1
214.100000 577.000000 1
215.100000 278.000000 1
216.150000 1442.000000 1
217.100000 6346.000000 4
218.150000 2167.000000 1
219.050000 2035.000000 1
220.100000 601.000000 1
221.050000 10660.000000 6
222.100000 2729.000000 2
223.050000 1430.000000 1
224.100000 222.000000 1
225.100000 74.000000 1
226.100000 302.000000 1
227.100000 385.000000 1
228.100000 49902.000000 29
229.100000 11295.000000 7
230.050000 14876.000000 9
231.100000 2794.000000 2
232.150000 1768.000000 1
233.100000 356.000000 1
234.100000 193.000000 1
235.100000 82.000000 1
236.100000 172.000000 1
237.100000 84.000000 1
238.100000 38.000000 1
239.100000 62.000000 1
240.100000 52.000000 1
241.100000 50.000000 1
242.100000 308.000000 1
243.100000 178.000000 1
244.150000 33391.000000 19
245.150000 7878.000000 5
246.100000 5068.000000 3
247.100000 1052.000000 1
248.100000 711.000000 1
249.100000 190.000000 1
250.100000 76.000000 1
251.100000 57.000000 1
253.100000 135.000000 1
254.100000 50.000000 1
255.100000 57.000000 1
256.100000 114.000000 1
257.100000 188.000000 1
258.100000 641.000000 1
259.200000 300.000000 1
260.150000 16273.000000 9
261.100000 4281.000000 2
262.100000 1519.000000 1
263.100000 297.000000 1
264.100000 247.000000 1
265.100000 62.000000 1
266.100000 44.000000 1
267.100000 209.000000 1
268.100000 95.000000 1
269.100000 138.000000 1
271.100000 58.000000 1
272.100000 78.000000 1
273.100000 121.000000 1
274.150000 1429.000000 1
275.100000 630.000000 1
276.100000 354.000000 1
277.100000 105.000000 1
278.100000 39.000000 1
279.100000 34.000000 1
281.100000 84.000000 1
282.100000 8.000000 1
283.100000 57.000000 1
284.100000 8.000000 1
285.100000 31.000000 1
286.100000 6.000000 1
287.100000 14.000000 1
288.100000 518.000000 1
289.100000 302.000000 1
290.100000 143.000000 1
291.100000 41.000000 1
292.100000 27.000000 1
293.100000 110.000000 1
294.100000 31.000000 1
295.100000 62.000000 1
296.100000 49.000000 1
297.100000 63.000000 1
298.100000 31.000000 1
299.100000 38.000000 1
300.100000 100.000000 1
301.100000 100.000000 1
302.150000 1677.000000 1
303.100000 561.000000 1
304.100000 279.000000 1
305.100000 73.000000 1
306.100000 90.000000 1
307.100000 42.000000 1
308.100000 30.000000 1
309.100000 105.000000 1
310.100000 50.000000 1
311.100000 105.000000 1
312.100000 97.000000 1
314.100000 79.000000 1
316.100000 186.000000 1
317.250000 1149.000000 1
318.150000 90316.000000 52
319.150000 28135.000000 16
320.150000 12531.000000 7
321.100000 3030.000000 2
322.100000 980.000000 1
323.100000 34.000000 1
324.100000 27.000000 1
325.100000 70.000000 1
327.100000 110.000000 1
329.100000 129.000000 1
330.100000 18.000000 1
331.100000 54.000000 1
332.250000 837.000000 1
333.200000 10386.000000 6
334.200000 3273.000000 2
335.200000 1594.000000 1
336.200000 366.000000 1
337.200000 142.000000 1
338.200000 47.000000 1
340.200000 42.000000 1
342.200000 113.000000 1
343.200000 78.000000 1
344.200000 66.000000 1
345.200000 19.000000 1
346.200000 78.000000 1
347.200000 13.000000 1
348.200000 102.000000 1
349.200000 62.000000 1
350.200000 57.000000 1
351.200000 111.000000 1
352.200000 76.000000 1
353.200000 29.000000 1
354.200000 39.000000 1
356.200000 41.000000 1
357.200000 66.000000 1
358.200000 27.000000 1
360.200000 50.000000 1
361.200000 13.000000 1
362.200000 119.000000 1
366.200000 24.000000 1
367.200000 68.000000 1
368.200000 26.000000 1
369.200000 49.000000 1
370.200000 52.000000 1
371.200000 2.000000 1
372.200000 63.000000 1
373.200000 5.000000 1
375.200000 6.000000 1
376.200000 97.000000 1
378.200000 58.000000 1
379.200000 82.000000 1
380.200000 8.000000 1
381.200000 86.000000 1
382.200000 6.000000 1
383.200000 102.000000 1
385.200000 87.000000 1
386.200000 11.000000 1
387.200000 89.000000 1
388.200000 33.000000 1
389.200000 78.000000 1
390.200000 44.000000 1
392.200000 33.000000 1
393.200000 8.000000 1
394.200000 74.000000 1
395.200000 21.000000 1
396.200000 38.000000 1
398.200000 26.000000 1
399.200000 89.000000 1
400.200000 79.000000 1
401.200000 55.000000 1
402.200000 73.000000 1
403.200000 132.000000 1
404.200000 49.000000 1
405.200000 113.000000 1
406.200000 164.000000 1
407.200000 103.000000 1
408.200000 110.000000 1
410.200000 55.000000 1
411.200000 31.000000 1
413.200000 55.000000 1
414.200000 138.000000 1
415.200000 66.000000 1
418.200000 16.000000 1
420.200000 31.000000 1
423.200000 100.000000 1
424.200000 74.000000 1
425.200000 16.000000 1
426.200000 38.000000 1
427.200000 66.000000 1
428.200000 11.000000 1
429.200000 60.000000 1
430.200000 42.000000 1
431.200000 111.000000 1
432.200000 111.000000 1
433.200000 29.000000 1
434.200000 10.000000 1
436.200000 106.000000 1
437.200000 159.000000 1
438.200000 2.000000 1
439.200000 106.000000 1
440.200000 18.000000 1
441.200000 103.000000 1
442.200000 49.000000 1
443.200000 82.000000 1
444.200000 54.000000 1
446.200000 90.000000 1
447.200000 55.000000 1
448.200000 39.000000 1
449.200000 97.000000 1
450.200000 38.000000 1
451.200000 50.000000 1
452.200000 31.000000 1
454.200000 27.000000 1
455.200000 52.000000 1
456.200000 57.000000 1
457.200000 29.000000 1
458.200000 102.000000 1
459.200000 14.000000 1
460.200000 57.000000 1
462.200000 94.000000 1
463.200000 33.000000 1
464.200000 19.000000 1
466.200000 26.000000 1
467.200000 74.000000 1
468.200000 66.000000 1
469.200000 8.000000 1
470.200000 90.000000 1
471.200000 30.000000 1
472.200000 5.000000 1
474.200000 78.000000 1
476.200000 76.000000 1
477.200000 33.000000 1
478.200000 55.000000 1
479.200000 36.000000 1
480.200000 111.000000 1
481.200000 81.000000 1
482.200000 16.000000 1
485.200000 49.000000 1
487.200000 44.000000 1
488.200000 11.000000 1
489.200000 78.000000 1
490.200000 33.000000 1
491.200000 73.000000 1
493.200000 63.000000 1
494.200000 63.000000 1
495.200000 57.000000 1
496.200000 60.000000 1
497.200000 41.000000 1
498.200000 38.000000 1
499.200000 63.000000 1
//