ACCESSION: MSBNK-NAIST-KNA00562
RECORD_TITLE: L-Ornithine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: L-Ornithine
CH$NAME: (S)-2,5-Diaminovaleric acid
CH$NAME: (S)-2,5-Diaminopentanoic acid
CH$NAME: (S)-2,5-Diaminopentanoate
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$LINK: KNAPSACK
C00001384
CH$LINK: NIKKAJI
J9.177D
CH$LINK: PUBCHEM 3377
CH$LINK: INCHIKEY
AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID00883219
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.964307 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 287.130127
PK$SPLASH: splash10-000i-0793321000-043858393855c3ce8288
PK$NUM_PEAK: 638
PK$PEAK: m/z int. rel.int.
100.420204 853.178040 3
101.147355 750.153992 3
101.652008 684.120911 3
102.070571 702.388733 3
102.786216 741.316101 3
102.948835 1407.515137 5
102.956927 1220.731445 4
103.609165 757.140808 3
103.733809 937.336121 3
103.920296 3240.904785 12
103.957133 708.353210 3
104.551624 734.769958 3
104.951873 753.747742 3
105.301120 783.821228 3
106.779659 799.884583 3
106.822825 675.065002 2
109.452131 761.068298 3
110.173932 759.519836 3
110.677290 703.115417 3
111.634886 770.105042 3
111.635778 665.233398 2
112.301712 784.424988 3
112.983606 2340.551270 9
112.985648 77264.742188 283
112.987463 2063.500977 8
112.989505 1223.149414 4
113.314235 910.386414 3
113.988828 1128.674316 4
114.056228 850.711243 3
114.951622 9189.988281 34
114.953019 788.830505 3
115.227345 703.602478 3
117.818605 718.150940 3
118.603157 953.463318 3
119.271688 754.786926 3
120.515513 784.406433 3
120.855924 795.649231 3
121.121687 763.510193 3
122.166251 787.511292 3
122.673968 838.429871 3
123.524975 918.985657 3
123.951717 940.176086 3
124.340063 819.767639 3
125.292183 732.358582 3
129.066595 1676.662842 6
129.975585 1170.704834 4
131.056483 1286.146973 5
131.073776 991.145935 4
131.074910 2026.818848 7
131.076894 2001.085205 7
131.078028 1894.151611 7
131.080297 9232.534180 34
131.082565 267298.406250 979
131.085117 9269.555664 34
131.087385 3108.042725 11
131.089937 1498.913086 5
131.090788 732.248230 3
131.108655 1291.481689 5
132.074321 818.442444 3
132.080630 1039.875977 4
132.081777 833.119812 3
132.085792 10266.609375 38
132.087226 1157.308838 4
132.227013 744.675354 3
132.275861 776.461975 3
133.666363 960.947327 4
134.264562 821.826721 3
137.068010 763.945740 3
139.006887 1098.122559 4
142.150988 744.530212 3
142.890974 871.702942 3
142.946173 3742.987549 14
146.406210 784.220642 3
149.584020 801.348938 3
150.309042 763.094910 3
157.011401 5027.838379 18
157.056015 1339.189697 5
157.235034 726.519714 3
159.212847 764.843689 3
159.391385 777.311584 3
159.899006 814.546448 3
160.892241 997.297913 4
165.014435 1652.462158 6
166.601291 834.826355 3
166.772464 911.431824 3
168.197958 817.026550 3
169.459113 867.223206 3
171.958723 866.183044 3
172.538732 726.585144 3
173.050693 1155.290283 4
174.918078 1671.482910 6
174.955673 1689.371826 6
175.046649 1305.959229 5
176.632096 824.463196 3
176.667139 932.290344 3
177.087576 920.091125 3
179.610165 808.346130 3
180.972647 5582.678711 20
180.974487 1389.984863 5
182.349760 807.794006 3
182.985982 1688.939453 6
183.022933 829.577698 3
184.370575 1463.784912 5
185.021215 1123.220459 4
186.929215 1138.034180 4
187.017126 29890.681641 109
187.222169 718.225647 3
188.174897 850.052795 3
188.948802 893.801208 3
189.040597 10514.458008 39
191.037708 1899.109863 7
191.529035 866.368347 3
192.106242 798.377747 3
192.546667 812.453796 3
192.700213 732.685486 3
193.009376 4725.760742 17
199.055326 1147.578857 4
199.060632 1172.789063 4
199.064877 6150.789063 23
199.069653 225812.578125 827
199.072306 4314.932129 16
199.073898 6212.363770 23
199.078674 2575.786621 9
199.083451 1179.262207 4
200.068367 762.363831 3
200.072644 10865.028320 40
200.993297 793.257141 3
201.045529 5628.754883 21
201.423600 906.843567 3
202.433572 804.663757 3
203.011616 2991.090576 11
204.496329 745.996155 3
205.007239 817.405701 3
206.972227 963.557678 4
211.019763 12724.625000 47
212.020011 988.611755 4
212.023511 874.973083 3
216.059371 9630.660156 35
217.998370 1202.610352 4
219.056057 953.304749 3
220.961764 893.576233 3
220.977899 1453.737793 5
221.051771 1162.493408 4
221.113877 881.335876 3
222.469306 870.368591 3
227.069511 1556.172119 6
229.010901 886.187317 3
229.029890 2515.463623 9
229.063946 2837.990723 10
229.368822 892.625183 3
231.000510 1152.482422 4
231.006480 15048.585938 55
231.086765 999.648132 4
231.458215 766.168030 3
231.935965 1569.216309 6
233.022208 4157.725098 15
236.823475 885.798889 3
237.936647 801.697083 3
238.018491 930.051697 3
239.014395 9989.579102 37
241.080201 858.123108 3
243.095550 11141.117188 41
244.099024 1095.669922 4
245.062330 1218.233887 4
245.071752 2131.123535 8
246.935733 1197.490967 4
247.050874 8697.452148 32
248.959787 7384.355957 27
249.016943 3715.948486 14
250.531658 844.712952 3
250.941221 1062.824219 4
251.028364 891.481995 3
251.031370 1222.758057 4
254.916501 1423.785645 5
255.664024 882.080017 3
256.985183 844.395325 3
257.025661 5713.218750 21
259.022434 973.124084 4
261.039377 5914.214355 22
261.053721 10951.570313 40
261.876454 955.047668 3
263.171900 28358.142578 104
263.175933 715.018494 3
264.012780 866.498718 3
264.174949 1615.843262 6
264.318594 930.207214 3
266.983696 2405.545166 9
267.049644 1024.334473 4
267.057064 51441.929688 188
268.060039 3212.916504 12
272.766192 987.296326 4
273.438109 768.244324 3
275.032261 2341.596191 9
276.971901 964.523132 4
277.011965 19834.074219 73
278.014660 982.103455 4
279.588107 832.526184 3
282.526652 860.065735 3
282.557159 831.782166 3
282.968593 1117.691162 4
283.025258 1106.849854 4
283.040552 1142.354492 4
284.024631 1306.343018 5
285.020215 12418.945313 45
285.130249 1227.789307 4
285.138436 1943.836670 7
285.142074 1395.171143 5
285.145713 5624.762207 21
285.153901 267268.906250 979
285.162089 6192.570313 23
285.169367 1690.614990 6
285.177556 1141.462402 4
286.022871 893.714417 3
286.149946 1269.183594 5
286.157263 19711.439453 72
287.105259 1178.447021 4
287.114450 1581.601074 6
287.122723 5343.942383 20
287.130076 272787.218750 999
287.137430 5943.408203 22
287.145704 2558.174805 9
287.153978 1256.585693 5
287.157655 1777.112061 7
288.000715 837.438538 3
288.126339 2087.853516 8
288.132807 20990.873047 77
288.996875 1104.104248 4
289.133368 1140.248291 4
289.636536 834.559753 3
290.976629 885.943909 3
291.076994 954.879333 3
293.056397 1267.465088 5
297.033699 975.075134 4
306.583591 919.169861 3
307.136064 1282.118164 5
307.766522 927.169250 3
308.247543 843.366272 3
310.706892 758.692688 3
310.839380 786.321594 3
310.998892 840.993713 3
312.088714 2258.766357 8
316.082809 1739.658447 6
316.946680 1376.509277 5
317.082113 814.023743 3
317.090647 21451.728516 79
317.100248 1016.454285 4
318.093665 2161.956787 8
318.099024 952.648621 3
319.091758 1236.995605 5
319.106835 2409.946533 9
322.737863 739.371521 3
323.104041 1606.522705 6
324.001282 808.170349 3
324.102676 2236.995117 8
324.791648 738.356018 3
325.015152 1607.579346 6
325.099302 21954.054688 80
325.108162 811.275696 3
327.096337 2587.606201 9
330.009310 808.703918 3
331.147148 1315.369385 5
333.134766 19540.023438 72
334.137601 1569.767578 6
335.002437 1100.595215 4
335.044144 32032.763672 117
335.100926 11764.797852 43
336.047472 3098.720459 11
336.104509 1188.139404 4
336.633663 762.795227 3
341.000267 2618.774658 10
343.061782 873.498718 3
344.209927 804.276672 3
344.999143 1972.828369 7
347.123962 11055.979492 40
348.126849 1804.868164 7
353.006506 1094.113281 4
353.067914 2683.039307 10
353.130593 1033.928223 4
353.140623 61808.976563 226
353.148145 1244.510498 5
353.151907 1538.928955 6
354.144533 4389.491211 16
354.954284 752.651672 3
358.094442 2131.496582 8
361.014529 1643.367432 6
361.101374 3843.869385 14
362.088672 3052.074707 11
362.099086 1672.541016 6
363.017293 2887.643311 11
363.085254 1627.222168 6
363.095711 57872.378906 212
364.100393 3703.386719 14
365.096071 2111.020508 8
365.293850 937.015808 3
369.109188 2805.497803 10
370.108008 1391.425781 5
371.093330 930.139465 3
371.104135 25918.162109 95
372.108358 1928.134277 7
372.730251 900.910828 3
373.101684 1831.194580 7
373.904949 898.281311 3
375.465667 989.077332 4
377.160694 979.833191 4
379.041443 1091.754883 4
379.069329 1306.202148 5
379.140452 4982.887207 18
381.457970 810.180115 3
388.454103 830.854553 3
390.999323 839.065247 3
392.699278 798.262878 3
393.002325 1814.549561 7
397.166914 1154.218994 4
403.031794 17607.642578 64
404.034936 778.616516 3
404.182276 5909.943359 22
404.718598 847.766296 3
405.101899 1239.947021 5
411.099984 1153.169922 4
412.883708 943.786804 3
413.097774 1001.306702 4
414.468555 787.260925 3
415.111760 4142.013672 15
415.645974 743.358215 3
417.230664 1521.183838 6
419.219845 53368.105469 195
420.222214 6916.543945 25
420.994712 1013.337708 4
421.055102 1024.273438 4
421.128567 55414.472656 203
421.141629 1105.569336 4
422.131239 6711.981445 25
429.090041 799.601868 3
430.075797 1779.491455 7
431.083553 19465.294922 71
432.088068 3039.958252 11
433.010968 937.567566 3
433.084178 1544.538574 6
433.208509 3441.325439 13
437.231057 2295.608643 8
438.116778 981.830627 4
439.092097 5929.022461 22
439.225980 47586.457031 174
440.229438 8387.119141 31
441.229335 990.668152 4
444.177029 1564.961426 6
447.129351 1833.613037 7
447.331270 1270.653564 5
448.172578 15538.176758 57
449.181688 17735.960938 65
450.185187 2141.683594 8
453.028249 898.352966 3
456.192725 1330.070557 5
457.188426 8991.837891 33
459.805595 831.489441 3
465.225333 14230.837891 52
466.227946 1526.190918 6
467.848822 786.562317 3
471.019454 8265.714844 30
471.502663 726.219055 3
479.088489 1429.719238 5
483.099654 1452.269775 5
487.206100 993.187073 4
489.115448 38907.058594 142
490.118405 3992.251221 15
491.943884 816.411682 3
494.177840 2235.009033 8
497.052459 959.149231 4
497.092240 1108.445801 4
497.184385 2255.228760 8
498.063138 1050.367432 4
499.070584 8311.947266 30
499.291831 832.329529 3
500.074751 1470.325684 5
501.075594 864.297668 3
501.196406 4441.941895 16
507.079509 3384.006104 12
507.213289 38814.191406 142
508.216168 7404.869629 27
515.114867 1169.403809 4
515.134747 1071.215088 4
516.159007 3623.042725 13
517.168548 15683.538086 57
518.049594 895.793518 3
525.175187 7376.932617 27
533.141212 1868.804199 7
533.213318 3333.581543 12
533.415757 1137.306152 4
536.834991 818.354553 3
539.005874 1688.128662 6
541.261318 794.380432 3
545.215492 930.214172 3
547.074651 1120.429932 4
547.159274 1263.889648 5
547.217313 1288.064697 5
547.732811 820.973694 3
549.334762 822.130066 3
551.085485 1158.468262 4
551.239499 1114.048340 4
551.288406 984.047302 4
551.293297 982.287659 4
551.310416 66592.265625 244
552.312052 12893.898438 47
553.316420 1403.366211 5
557.030917 1055.695313 4
557.060724 856.163391 3
557.102955 14151.583008 52
558.105479 1588.508057 6
562.165422 2918.314697 11
565.171612 2598.311768 10
567.057321 5046.322754 18
567.417209 818.495544 3
569.183312 2735.869141 10
571.316121 2607.422363 10
575.065116 1306.155029 5
575.200622 37558.417969 138
575.393539 843.149963 3
576.202761 7524.370117 28
576.678648 840.631653 3
580.261389 12692.495117 46
581.266198 1851.854980 7
584.149601 2402.863770 9
585.156508 16673.726563 61
586.157977 1559.793213 6
586.329609 1104.333252 4
587.280311 1412.785889 5
592.172129 909.625793 3
593.164376 4495.230957 16
593.298138 26766.953125 98
594.301428 4089.000244 15
601.128862 1072.410400 4
601.198482 1616.466064 6
602.244225 920.440125 3
603.250707 4868.578613 18
603.379495 1431.161865 5
604.256909 1404.278320 5
606.993890 1043.626953 4
612.346402 797.909363 3
619.295848 2685.584473 10
625.089727 6170.455078 23
633.156896 1698.087158 6
635.045376 1366.197754 5
635.157260 1373.995117 5
637.170157 1663.275146 6
643.161808 857.106384 3
643.186461 18594.679688 68
644.192310 4489.187988 16
645.191232 1045.175049 4
646.040437 942.940613 3
648.251867 2717.648193 10
652.132768 1147.481689 4
653.143916 7310.559570 27
654.027835 847.465149 3
654.147934 1042.931885 4
655.268340 2915.350098 11
661.151396 1194.049072 4
661.283100 19011.246094 70
662.286631 4361.297363 16
667.364771 2294.027588 8
668.483398 783.797668 3
669.186013 1624.766113 6
669.244887 1238.636719 5
670.233819 1465.866699 5
671.241372 5868.272949 21
679.247081 3511.231445 13
687.213040 1054.085205 4
687.284521 2039.158936 7
688.419499 817.340027 3
690.468185 1080.105713 4
693.077262 1559.750244 6
703.014428 963.745422 4
705.312647 1312.124512 5
705.379892 1275.006348 5
711.174026 10438.979492 38
712.178370 2179.150879 8
714.767149 884.023621 3
716.372839 731.579773 3
720.578891 826.161316 3
721.131031 2998.820801 11
723.254072 929.710632 3
729.136365 1385.156494 5
729.270295 18589.205078 68
730.275944 4322.055176 16
731.276201 1459.729004 5
739.227450 6230.810547 23
740.230942 2016.190918 7
745.183093 976.503113 4
747.235761 1829.232178 7
747.366988 12848.177734 47
748.371633 2495.833008 9
750.892126 844.655212 3
755.272945 1842.583984 7
757.324158 2267.562988 8
763.113809 1010.723083 4
765.329056 1261.914551 5
767.280840 886.242126 3
773.075605 940.144226 3
773.579416 979.617981 4
779.162213 5044.430176 18
784.224457 1085.463135 4
789.118372 1801.824951 7
791.241812 1517.939453 6
797.259620 8842.590820 32
798.264288 1456.550537 5
799.262319 1146.812256 4
799.454462 833.438171 3
805.160487 944.678650 3
807.214713 5252.991211 19
808.220899 1463.858398 5
809.342058 1010.977600 4
815.220419 1334.467529 5
815.356761 7769.987793 28
816.360586 3345.198975 12
817.172043 1127.404053 4
823.256552 1182.233643 4
825.178900 1088.557129 4
825.313268 3938.358643 14
826.313103 1119.476074 4
833.317650 1112.786621 4
841.356047 1196.116211 4
847.149218 1723.235352 6
859.230484 1014.501770 4
865.243228 5648.640137 21
866.249077 1307.341797 5
870.057282 880.538269 3
875.200166 3017.247314 11
877.327043 1155.289063 4
878.703339 850.773376 3
881.322295 841.031921 3
883.342564 9478.746094 35
884.345366 3982.015381 15
893.296601 5107.919922 19
901.304788 2937.750000 11
901.437720 5778.891113 21
902.445892 2912.296143 11
905.980119 6368.510254 23
911.398484 2488.710449 9
926.486874 831.742615 3
927.569395 813.772400 3
933.236745 1487.555908 5
943.183211 1230.777832 5
951.290800 992.129456 4
951.329604 6412.931641 23
952.333803 2250.406006 8
961.285899 1876.804199 7
962.294628 909.027283 3
969.297763 1989.052734 7
969.428910 4061.862061 15
970.427640 1667.725342 6
976.469857 886.393372 3
979.381846 2968.430908 11
981.057497 906.606384 3
987.211139 858.726013 3
987.392832 1588.233398 6
1000.392457 938.061096 3
1005.969235 18760.207031 69
1006.976678 4508.436523 17
1010.529845 780.306946 3
1019.320222 2658.786865 10
1020.323162 976.174377 4
1024.250662 832.669128 3
1027.391592 1139.184082 4
1029.273107 1214.941406 4
1030.947129 898.061218 3
1031.823242 1081.573486 4
1037.046662 820.654480 3
1037.412713 4320.596680 16
1037.917929 1069.978516 4
1038.417191 1759.760742 6
1046.115751 889.570007 3
1047.369807 2028.150146 7
1048.375958 1391.828613 5
1055.511619 3419.379639 13
1065.994028 2785.495361 10
1073.350489 900.019836 3
1074.474164 1063.551270 4
1087.310851 1130.407227 4
1105.402789 3067.583984 11
1105.861206 833.205750 3
1105.882050 847.737000 3
1105.916791 906.047791 3
1105.965432 23065.998047 84
1106.410292 1649.104004 6
1106.966746 4781.325684 18
1107.976389 876.835144 3
1115.350100 1691.969727 6
1123.501699 833.920593 3
1124.498431 1358.769531 5
1125.496490 1086.736084 4
1133.456918 2193.327881 8
1155.955800 1013.489685 4
1162.345633 890.728088 3
1165.985321 21611.802734 79
1166.986407 3545.119873 13
1173.384511 1888.580078 7
1177.121991 846.974060 3
1191.490062 1831.988281 7
1192.485280 2118.045410 8
1201.443556 1135.563477 4
1202.443397 1057.156250 4
1205.956640 12787.317383 47
1206.954199 1781.426514 7
1207.960927 1625.237061 6
1209.580673 4059.407471 15
1210.590690 862.395325 3
1233.978145 1234.000977 5
1240.209354 875.829163 3
1250.012345 1195.572266 4
1251.324285 839.779968 3
1259.467443 1673.804932 6
1265.544153 1035.331055 4
1265.978062 46625.300781 171
1266.982865 12619.608398 46
1267.988864 2522.896729 9
1277.571396 1232.616943 5
1281.991421 766.368958 3
1288.520393 1138.122803 4
1291.970282 870.760193 3
1305.953902 4249.994141 16
1314.925242 742.264099 3
1331.080706 1096.789307 4
1333.966349 3943.568115 14
1345.556641 1071.875244 4
1355.514841 1329.326904 5
1365.974981 32886.863281 120
1366.977040 10544.093750 39
1367.980202 2246.783936 8
1389.695724 912.007385 3
1390.929795 793.873718 3
1392.577781 887.679016 3
1423.500067 1776.806152 7
1433.958002 3401.313232 12
1434.963914 1089.389893 4
1453.347050 899.362122 3
1457.122794 905.534363 3
1465.969084 12553.993164 46
1466.966411 4777.074219 17
1470.092288 943.255432 3
//
