ACCESSION: MSBNK-GL_Sciences_Inc-GLS00078
RECORD_TITLE: L-Ornithine; EI-B; MS; 4 TMS; RT: 746.54 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$NAME: L-Ornithine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H12N2O2
CH$EXACT_MASS: 132.08988
CH$SMILES: NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS
70-26-8
CH$LINK: CHEBI
15729
CH$LINK: KEGG
C00077
CH$LINK: PUBCHEM 3377
CH$LINK: INCHIKEY
AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID00883219
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$CHROMATOGRAPHY: RETENTION_INDEX 1838
AC$CHROMATOGRAPHY: RETENTION_TIME 746.54
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0006-0920000000-f65f61e4a3739eabb1d1
PK$NUM_PEAK: 398
PK$PEAK: m/z int. rel.int.
86.050000 83211.000000 92
87.050000 9310.000000 10
88.050000 4742.000000 5
89.100000 1711.000000 2
90.100000 6433.000000 7
91.100000 682.000000 1
92.100000 322.000000 1
93.100000 273.000000 1
94.100000 426.000000 1
95.000000 649.000000 1
96.050000 2230.000000 2
97.050000 2361.000000 3
98.050000 5861.000000 6
99.100000 7612.000000 8
100.050000 67817.000000 75
101.100000 9602.000000 11
102.100000 50057.000000 55
103.050000 10140.000000 11
104.050000 2929.000000 3
105.100000 684.000000 1
106.100000 150.000000 1
107.100000 220.000000 1
108.100000 175.000000 1
109.100000 199.000000 1
110.050000 3932.000000 4
111.050000 905.000000 1
112.050000 14136.000000 16
113.100000 5633.000000 6
114.100000 22894.000000 25
115.100000 16631.000000 18
116.100000 9343.000000 10
117.050000 11966.000000 13
118.050000 3072.000000 3
119.050000 2553.000000 3
120.000000 433.000000 1
121.000000 186.000000 1
122.000000 102.000000 1
123.000000 151.000000 1
124.050000 1733.000000 2
125.150000 883.000000 1
126.100000 16846.000000 19
127.100000 15879.000000 18
128.100000 57934.000000 64
129.100000 13519.000000 15
130.050000 31089.000000 34
131.050000 17605.000000 20
132.050000 13048.000000 14
133.050000 18452.000000 20
134.050000 3648.000000 4
135.050000 1798.000000 2
136.100000 695.000000 1
137.100000 129.000000 1
138.100000 503.000000 1
139.100000 758.000000 1
140.100000 9030.000000 10
141.150000 7452.000000 8
142.150000 901335.000000 999
143.150000 117394.000000 130
144.150000 49409.000000 55
145.050000 7468.000000 8
146.100000 23756.000000 26
147.100000 79890.000000 89
148.100000 15265.000000 17
149.050000 6754.000000 7
150.000000 756.000000 1
151.100000 490.000000 1
152.050000 6029.000000 7
153.150000 4047.000000 4
154.100000 5239.000000 6
155.100000 1575.000000 2
156.100000 2702.000000 3
157.150000 1640.000000 2
158.100000 4894.000000 5
159.100000 2377.000000 3
160.150000 9187.000000 10
161.100000 4586.000000 5
162.150000 4357.000000 5
163.100000 1591.000000 2
164.100000 596.000000 1
165.100000 287.000000 1
166.100000 391.000000 1
167.150000 854.000000 1
168.100000 3818.000000 4
169.100000 6561.000000 7
170.100000 4302.000000 5
171.150000 2141.000000 2
172.100000 39358.000000 44
173.150000 9816.000000 11
174.100000 421247.000000 467
175.100000 75369.000000 84
176.100000 44495.000000 49
177.100000 6185.000000 7
178.100000 1540.000000 2
179.100000 281.000000 1
180.100000 204.000000 1
181.100000 138.000000 1
182.100000 510.000000 1
183.100000 358.000000 1
184.050000 1196.000000 1
185.150000 841.000000 1
186.050000 15685.000000 17
187.100000 20834.000000 23
188.100000 11810.000000 13
189.100000 23094.000000 26
190.050000 6594.000000 7
191.050000 10193.000000 11
192.050000 1713.000000 2
193.100000 770.000000 1
194.100000 255.000000 1
195.100000 270.000000 1
196.100000 265.000000 1
197.000000 239.000000 1
198.050000 3335.000000 4
199.150000 2191.000000 2
200.050000 88887.000000 99
201.100000 22178.000000 25
202.100000 15799.000000 18
203.050000 5484.000000 6
204.050000 19950.000000 22
205.100000 4023.000000 4
206.050000 2297.000000 3
207.000000 636.000000 1
208.000000 303.000000 1
209.000000 178.000000 1
210.000000 159.000000 1
211.000000 108.000000 1
212.050000 1525.000000 2
213.150000 2168.000000 2
214.100000 55170.000000 61
215.100000 16761.000000 19
216.100000 56590.000000 63
217.050000 21622.000000 24
218.050000 27626.000000 31
219.050000 6980.000000 8
220.050000 6008.000000 7
221.050000 2458.000000 3
222.100000 905.000000 1
223.100000 396.000000 1
224.100000 450.000000 1
225.150000 1943.000000 2
226.100000 3903.000000 4
227.100000 1874.000000 2
228.100000 1346.000000 1
229.100000 2868.000000 3
230.100000 4828.000000 5
231.100000 4876.000000 5
232.100000 8114.000000 9
233.100000 2503.000000 3
234.100000 822.000000 1
235.100000 127.000000 1
236.100000 210.000000 1
237.100000 204.000000 1
238.100000 92.000000 1
239.100000 439.000000 1
240.150000 879.000000 1
241.100000 10794.000000 12
242.100000 7905.000000 9
243.100000 5591.000000 6
244.100000 12207.000000 14
245.050000 2305.000000 3
246.100000 3002.000000 3
247.100000 735.000000 1
248.100000 1476.000000 2
249.100000 516.000000 1
250.100000 198.000000 1
251.100000 98.000000 1
252.100000 122.000000 1
254.100000 193.000000 1
255.100000 106.000000 1
256.100000 220.000000 1
257.150000 1286.000000 1
258.100000 46534.000000 52
259.100000 46138.000000 51
260.100000 13386.000000 15
261.100000 4463.000000 5
262.100000 1174.000000 1
263.100000 378.000000 1
264.100000 446.000000 1
265.100000 105.000000 1
267.100000 89.000000 1
268.100000 21.000000 1
269.100000 127.000000 1
270.100000 92.000000 1
271.100000 106.000000 1
272.100000 298.000000 1
273.100000 218.000000 1
274.100000 350.000000 1
275.100000 420.000000 1
276.100000 193.000000 1
277.100000 218.000000 1
278.100000 66.000000 1
279.100000 62.000000 1
280.100000 22.000000 1
281.100000 47.000000 1
282.100000 78.000000 1
283.100000 94.000000 1
284.100000 108.000000 1
285.100000 236.000000 1
286.200000 337.000000 1
287.150000 5722.000000 6
288.100000 3079.000000 3
289.150000 1778.000000 2
290.200000 1810.000000 2
291.150000 1531.000000 2
292.100000 1343.000000 1
293.100000 449.000000 1
294.100000 294.000000 1
295.100000 167.000000 1
296.100000 34.000000 1
297.100000 95.000000 1
298.100000 193.000000 1
299.100000 393.000000 1
300.100000 690.000000 1
301.100000 822.000000 1
302.200000 278.000000 1
303.200000 9807.000000 11
304.200000 3298.000000 4
305.150000 3835.000000 4
306.100000 1257.000000 1
307.100000 430.000000 1
308.100000 65.000000 1
309.100000 156.000000 1
310.100000 97.000000 1
311.100000 230.000000 1
312.100000 212.000000 1
313.200000 1377.000000 2
314.250000 803.000000 1
315.200000 12604.000000 14
316.150000 9652.000000 11
317.150000 3602.000000 4
318.100000 1466.000000 2
319.100000 258.000000 1
320.100000 230.000000 1
321.100000 57.000000 1
322.100000 70.000000 1
323.100000 44.000000 1
324.100000 100.000000 1
325.100000 8.000000 1
326.100000 153.000000 1
327.100000 127.000000 1
328.100000 62.000000 1
329.200000 580.000000 1
330.150000 23966.000000 27
331.150000 11824.000000 13
332.150000 4901.000000 5
333.150000 1522.000000 2
334.100000 450.000000 1
335.100000 102.000000 1
336.100000 49.000000 1
337.100000 30.000000 1
338.100000 134.000000 1
339.100000 47.000000 1
340.100000 39.000000 1
341.100000 103.000000 1
342.100000 111.000000 1
343.100000 82.000000 1
344.100000 55.000000 1
345.100000 81.000000 1
346.100000 124.000000 1
347.100000 463.000000 1
348.200000 2743.000000 3
349.200000 1223.000000 1
350.200000 297.000000 1
352.200000 86.000000 1
353.200000 129.000000 1
354.200000 13.000000 1
356.200000 10.000000 1
357.200000 13.000000 1
358.200000 38.000000 1
359.200000 5.000000 1
360.200000 62.000000 1
361.200000 68.000000 1
362.200000 16.000000 1
363.200000 71.000000 1
364.200000 22.000000 1
366.200000 90.000000 1
367.200000 159.000000 1
368.200000 84.000000 1
370.200000 84.000000 1
371.200000 60.000000 1
372.200000 41.000000 1
374.200000 87.000000 1
375.200000 153.000000 1
376.200000 201.000000 1
377.200000 206.000000 1
378.200000 140.000000 1
379.200000 34.000000 1
380.200000 81.000000 1
381.200000 130.000000 1
382.200000 47.000000 1
383.200000 73.000000 1
384.200000 33.000000 1
385.200000 121.000000 1
386.200000 38.000000 1
387.200000 44.000000 1
388.200000 174.000000 1
389.200000 113.000000 1
390.200000 129.000000 1
391.200000 118.000000 1
392.200000 106.000000 1
393.200000 97.000000 1
394.200000 34.000000 1
395.200000 31.000000 1
397.200000 113.000000 1
398.200000 76.000000 1
399.200000 46.000000 1
400.200000 27.000000 1
401.200000 49.000000 1
402.200000 287.000000 1
403.250000 5131.000000 6
404.200000 2094.000000 2
405.200000 8153.000000 9
406.250000 2893.000000 3
407.150000 1390.000000 2
408.200000 490.000000 1
409.200000 156.000000 1
410.200000 55.000000 1
411.200000 50.000000 1
412.200000 54.000000 1
413.200000 90.000000 1
415.200000 31.000000 1
416.200000 94.000000 1
417.200000 86.000000 1
418.200000 70.000000 1
419.250000 1281.000000 1
420.200000 76356.000000 85
421.200000 33074.000000 37
422.200000 16135.000000 18
423.200000 4871.000000 5
424.150000 1493.000000 2
425.200000 359.000000 1
426.200000 138.000000 1
427.200000 8.000000 1
428.200000 29.000000 1
429.200000 111.000000 1
430.200000 3.000000 1
431.200000 6.000000 1
432.200000 30.000000 1
433.200000 52.000000 1
434.200000 22.000000 1
435.200000 122.000000 1
436.200000 84.000000 1
437.200000 16.000000 1
438.200000 24.000000 1
439.200000 50.000000 1
440.200000 44.000000 1
441.200000 54.000000 1
442.200000 102.000000 1
443.200000 97.000000 1
445.200000 57.000000 1
446.200000 62.000000 1
447.200000 58.000000 1
448.200000 30.000000 1
449.200000 63.000000 1
450.200000 24.000000 1
451.200000 79.000000 1
452.200000 73.000000 1
453.200000 10.000000 1
454.200000 16.000000 1
455.200000 14.000000 1
456.200000 116.000000 1
457.200000 33.000000 1
458.200000 94.000000 1
459.200000 71.000000 1
460.200000 16.000000 1
461.200000 30.000000 1
462.200000 70.000000 1
463.200000 82.000000 1
464.200000 27.000000 1
465.200000 18.000000 1
466.200000 31.000000 1
467.200000 13.000000 1
468.200000 14.000000 1
469.200000 46.000000 1
470.200000 65.000000 1
471.200000 36.000000 1
472.200000 39.000000 1
474.200000 8.000000 1
475.200000 21.000000 1
476.200000 33.000000 1
477.200000 90.000000 1
479.200000 57.000000 1
480.200000 46.000000 1
481.200000 44.000000 1
482.200000 86.000000 1
483.200000 65.000000 1
484.200000 21.000000 1
485.200000 73.000000 1
486.200000 39.000000 1
488.200000 11.000000 1
489.200000 162.000000 1
490.200000 21.000000 1
491.200000 6.000000 1
492.200000 30.000000 1
493.200000 70.000000 1
494.200000 110.000000 1
495.200000 42.000000 1
498.200000 39.000000 1
//
