ACCESSION: MSBNK-GL_Sciences_Inc-GLS00122
RECORD_TITLE: N-alpha-Acetyl-L-Ornithine; EI-B; MS; n TMS; RT: 824.20 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$NAME: N-alpha-Acetyl-L-Ornithine
CH$NAME: N-a-Acetyl-L-Ornithine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H14N2O3
CH$EXACT_MASS: 174.10044
CH$SMILES: NCCC[C@H](NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
CH$LINK: CAS
6205-08-9
CH$LINK: CHEBI
16543
CH$LINK: KEGG
C00437
CH$LINK: PUBCHEM 3726
CH$LINK: INCHIKEY
JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: COMPTOX
DTXSID80331400
AC$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 2018
AC$CHROMATOGRAPHY: RETENTION_TIME 824.20
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-00di-0910000000-25d42f7fce94b1cb4b5c
PK$NUM_PEAK: 383
PK$PEAK: m/z int. rel.int.
86.050000 168871.000000 123
87.050000 21360.000000 16
88.050000 8292.000000 6
89.050000 2686.000000 2
90.100000 780.000000 1
91.100000 737.000000 1
92.100000 246.000000 1
93.100000 354.000000 1
94.100000 28505.000000 21
95.100000 2607.000000 2
96.100000 10478.000000 8
97.050000 3266.000000 2
98.100000 14524.000000 11
99.050000 7669.000000 6
100.100000 101498.000000 74
101.100000 13487.000000 10
102.100000 24274.000000 18
103.100000 15700.000000 11
104.100000 2999.000000 2
105.050000 4002.000000 3
106.100000 390.000000 1
107.100000 388.000000 1
108.100000 407.000000 1
109.100000 895.000000 1
110.100000 2666.000000 2
111.100000 7322.000000 5
112.100000 19606.000000 14
113.100000 5420.000000 4
114.100000 15233.000000 11
115.100000 11097.000000 8
116.100000 27566.000000 20
117.100000 14049.000000 10
118.100000 4434.000000 3
119.100000 2761.000000 2
120.100000 546.000000 1
121.150000 1634.000000 1
122.100000 1050.000000 1
123.100000 473.000000 1
124.050000 1106.000000 1
125.200000 705.000000 1
126.150000 4955.000000 4
127.100000 1834.000000 1
128.150000 29943.000000 22
129.150000 11618.000000 8
130.100000 42129.000000 31
131.100000 23527.000000 17
132.100000 12505.000000 9
133.100000 20596.000000 15
134.100000 3596.000000 3
135.100000 2570.000000 2
136.100000 271.000000 1
137.100000 908.000000 1
138.150000 1028.000000 1
139.150000 7615.000000 6
140.150000 4814.000000 4
141.250000 3659.000000 3
142.150000 111776.000000 82
143.200000 21095.000000 15
144.150000 13756.000000 10
145.150000 2864.000000 2
146.150000 21582.000000 16
147.150000 68606.000000 50
148.150000 13339.000000 10
149.150000 12166.000000 9
150.100000 1890.000000 1
151.150000 983.000000 1
152.150000 8522.000000 6
153.200000 1633.000000 1
154.150000 6065.000000 4
155.150000 2073.000000 2
156.150000 6256.000000 5
157.250000 2272.000000 2
158.150000 11184.000000 8
159.200000 3473.000000 3
160.200000 3799.000000 3
161.200000 3694.000000 3
162.200000 1458.000000 1
163.200000 594.000000 1
164.200000 238.000000 1
166.200000 858.000000 1
167.200000 646.000000 1
168.150000 7831.000000 6
169.250000 2775.000000 2
170.150000 26272.000000 19
171.150000 11766.000000 9
172.150000 30214.000000 22
173.250000 16406.000000 12
174.200000 1366559.000000 999
175.200000 237798.000000 174
176.150000 104219.000000 76
177.150000 12532.000000 9
178.150000 2286.000000 2
179.100000 490.000000 1
180.100000 177.000000 1
181.100000 225.000000 1
182.100000 761.000000 1
183.150000 1574.000000 1
184.150000 14642.000000 11
185.150000 3621.000000 3
186.150000 55873.000000 41
187.100000 11457.000000 8
188.100000 8316.000000 6
189.150000 2749.000000 2
190.150000 3697.000000 3
191.150000 1351.000000 1
192.100000 718.000000 1
193.100000 978.000000 1
194.100000 458.000000 1
195.100000 1551.000000 1
196.100000 882.000000 1
197.100000 758.000000 1
198.050000 1169.000000 1
199.100000 2166.000000 2
200.150000 21059.000000 15
201.150000 4572.000000 3
202.100000 5798.000000 4
203.100000 2345.000000 2
204.100000 1881.000000 1
205.100000 804.000000 1
206.100000 729.000000 1
207.100000 930.000000 1
208.100000 287.000000 1
209.100000 236.000000 1
210.200000 446.000000 1
211.150000 13545.000000 10
212.150000 3742.000000 3
213.150000 2814.000000 2
214.100000 59577.000000 44
215.100000 11326.000000 8
216.150000 16079.000000 12
217.150000 3647.000000 3
218.150000 1728.000000 1
219.200000 986.000000 1
220.100000 498.000000 1
221.100000 2902.000000 2
222.100000 900.000000 1
223.100000 492.000000 1
224.100000 193.000000 1
225.100000 217.000000 1
226.150000 975.000000 1
227.150000 3515.000000 3
228.150000 26128.000000 19
229.150000 5295.000000 4
230.150000 4548.000000 3
231.200000 911.000000 1
232.200000 583.000000 1
233.200000 66.000000 1
234.200000 119.000000 1
236.200000 97.000000 1
238.200000 49.000000 1
239.200000 31.000000 1
240.200000 418.000000 1
241.200000 457.000000 1
242.200000 3057.000000 2
243.150000 3338.000000 2
244.200000 10647.000000 8
245.150000 3195.000000 2
246.200000 3246.000000 2
247.200000 639.000000 1
248.150000 1520.000000 1
249.200000 321.000000 1
250.200000 65.000000 1
251.200000 63.000000 1
252.200000 78.000000 1
253.200000 65.000000 1
254.200000 135.000000 1
255.200000 215.000000 1
256.200000 497.000000 1
257.200000 658.000000 1
258.200000 8316.000000 6
259.250000 1972.000000 1
260.250000 4097.000000 3
261.200000 44498.000000 33
262.150000 9329.000000 7
263.150000 3982.000000 3
264.200000 838.000000 1
265.200000 238.000000 1
266.200000 130.000000 1
267.200000 222.000000 1
268.200000 242.000000 1
269.200000 81.000000 1
270.200000 134.000000 1
271.200000 178.000000 1
272.200000 326.000000 1
273.200000 1017.000000 1
274.150000 1165.000000 1
275.200000 610.000000 1
276.200000 358.000000 1
277.200000 230.000000 1
278.200000 2754.000000 2
279.200000 790.000000 1
280.200000 618.000000 1
281.200000 343.000000 1
282.200000 162.000000 1
283.250000 1735.000000 1
284.200000 546.000000 1
285.200000 9006.000000 7
286.200000 11474.000000 8
287.150000 3195.000000 2
288.250000 1740.000000 1
289.250000 21014.000000 15
290.200000 5698.000000 4
291.200000 1887.000000 1
292.200000 374.000000 1
293.200000 153.000000 1
294.200000 49.000000 1
295.200000 54.000000 1
296.200000 110.000000 1
297.200000 27.000000 1
298.200000 113.000000 1
299.200000 929.000000 1
300.250000 1406.000000 1
301.250000 5605.000000 4
302.300000 2646.000000 2
303.300000 799.000000 1
304.300000 407.000000 1
305.300000 135.000000 1
306.300000 206.000000 1
307.300000 124.000000 1
308.300000 166.000000 1
309.300000 119.000000 1
310.300000 60.000000 1
311.300000 58.000000 1
312.300000 50.000000 1
313.300000 111.000000 1
314.300000 44.000000 1
315.300000 298.000000 1
316.350000 1533.000000 1
317.250000 98606.000000 72
318.200000 25311.000000 19
319.200000 10217.000000 7
320.200000 1826.000000 1
321.200000 420.000000 1
322.200000 95.000000 1
323.200000 38.000000 1
324.200000 26.000000 1
325.200000 76.000000 1
326.200000 84.000000 1
327.200000 50.000000 1
329.200000 84.000000 1
330.200000 182.000000 1
331.200000 150.000000 1
332.200000 114.000000 1
333.200000 190.000000 1
334.200000 87.000000 1
335.200000 1015.000000 1
336.200000 449.000000 1
337.200000 183.000000 1
338.200000 127.000000 1
339.200000 46.000000 1
341.200000 186.000000 1
342.200000 39.000000 1
343.200000 57.000000 1
344.200000 105.000000 1
345.200000 11.000000 1
346.200000 234.000000 1
347.200000 21.000000 1
348.200000 94.000000 1
351.200000 41.000000 1
352.200000 33.000000 1
353.200000 146.000000 1
355.200000 41.000000 1
356.200000 63.000000 1
357.200000 241.000000 1
358.200000 276.000000 1
359.200000 337.000000 1
360.200000 106.000000 1
361.200000 90.000000 1
363.200000 89.000000 1
364.200000 36.000000 1
365.200000 34.000000 1
366.200000 70.000000 1
369.200000 42.000000 1
370.200000 46.000000 1
371.200000 62.000000 1
372.200000 97.000000 1
373.200000 92.000000 1
374.350000 1104.000000 1
375.250000 68744.000000 50
376.250000 22488.000000 16
377.250000 9907.000000 7
378.200000 2414.000000 2
379.200000 687.000000 1
380.200000 81.000000 1
381.200000 14.000000 1
383.200000 18.000000 1
384.200000 5.000000 1
386.200000 113.000000 1
387.200000 44.000000 1
388.200000 62.000000 1
389.300000 430.000000 1
390.250000 16990.000000 12
391.300000 5972.000000 4
392.200000 2775.000000 2
393.200000 676.000000 1
394.200000 238.000000 1
395.200000 58.000000 1
396.200000 70.000000 1
400.200000 79.000000 1
401.200000 30.000000 1
402.200000 2.000000 1
403.200000 58.000000 1
405.200000 95.000000 1
406.200000 71.000000 1
407.200000 103.000000 1
408.200000 92.000000 1
409.200000 55.000000 1
411.200000 39.000000 1
412.200000 52.000000 1
413.200000 95.000000 1
414.200000 36.000000 1
415.200000 41.000000 1
417.200000 70.000000 1
419.200000 11.000000 1
420.200000 58.000000 1
423.200000 41.000000 1
425.200000 87.000000 1
426.200000 52.000000 1
428.200000 103.000000 1
429.200000 89.000000 1
430.200000 90.000000 1
431.200000 27.000000 1
432.200000 71.000000 1
433.200000 63.000000 1
434.200000 73.000000 1
435.200000 138.000000 1
436.200000 38.000000 1
437.200000 127.000000 1
438.200000 55.000000 1
439.200000 36.000000 1
440.200000 8.000000 1
441.200000 38.000000 1
442.200000 50.000000 1
444.200000 145.000000 1
445.200000 82.000000 1
446.200000 116.000000 1
447.200000 410.000000 1
448.200000 329.000000 1
449.200000 121.000000 1
450.200000 26.000000 1
451.200000 46.000000 1
452.200000 79.000000 1
454.200000 52.000000 1
455.200000 54.000000 1
456.200000 103.000000 1
458.200000 2.000000 1
459.200000 113.000000 1
460.200000 97.000000 1
461.200000 118.000000 1
462.200000 68.000000 1
463.200000 676.000000 1
464.200000 262.000000 1
465.200000 255.000000 1
466.200000 60.000000 1
467.200000 210.000000 1
468.200000 95.000000 1
469.200000 24.000000 1
470.200000 33.000000 1
471.200000 10.000000 1
472.200000 47.000000 1
473.200000 10.000000 1
474.200000 18.000000 1
475.200000 11.000000 1
476.200000 54.000000 1
477.200000 22.000000 1
478.200000 90.000000 1
479.200000 177.000000 1
481.200000 31.000000 1
482.200000 19.000000 1
483.200000 29.000000 1
484.200000 5.000000 1
485.200000 26.000000 1
486.200000 24.000000 1
487.200000 52.000000 1
488.200000 41.000000 1
491.200000 127.000000 1
492.200000 52.000000 1
493.200000 86.000000 1
494.200000 22.000000 1
495.200000 38.000000 1
496.200000 5.000000 1
497.200000 19.000000 1
498.200000 55.000000 1
//
