ACCESSION: MSBNK-NAIST-KNA00503
RECORD_TITLE: L-(+)-Arginine; 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
COMMENT: [Spectral] L-Arginine (exact mass = 174.11168) and L-Histidine (exact mass = 155.06948) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: L-Arginine
CH$NAME: (S)-2-Amino-5-guanidinovaleric acid
CH$NAME: L-(+)-Arginine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H14N4O2
CH$EXACT_MASS: 174.11168
CH$SMILES: NC(=N)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
CH$LINK: CAS
74-79-3
CH$LINK: CHEBI
16467
CH$LINK: KEGG
C00062
CH$LINK: KNAPSACK
C00001340
CH$LINK: NIKKAJI
J9.182K
CH$LINK: PUBCHEM 3362
CH$LINK: INCHIKEY
ODKSFYDXXFIFQN-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID6041056
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.131042 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 173.104523
PK$SPLASH: splash10-0fk9-0946231100-4ff969471853c174d6f5
PK$NUM_PEAK: 1201
PK$PEAK: m/z int. rel.int.
102.956901 1938.049927 1
103.190591 928.953125 1
107.414097 833.088745 1
107.912192 850.606445 1
107.986782 861.145874 1
108.056779 3607.005615 2
110.072381 12365.805664 8
111.075625 953.346802 1
112.070454 854.463135 1
112.088164 5592.077637 3
112.981764 1445.460205 1
112.983806 3995.961426 2
112.985848 149114.000000 92
112.987663 4236.793945 3
112.989479 1231.175293 1
112.991748 1192.356323 1
113.989032 1875.418823 1
114.056201 955.065063 1
117.344998 829.252441 1
121.677629 847.312256 1
123.698397 826.343750 1
125.538142 827.312744 1
128.060510 906.755371 1
129.975841 1835.127075 1
131.004318 1282.854980 1
131.056459 2845.755615 2
131.060427 1190.327026 1
131.071767 2100.708252 1
131.072617 2362.132813 1
131.075169 2651.977783 2
131.076587 2085.058350 1
131.077721 4776.301758 3
131.078855 7179.407715 4
131.080273 13521.708008 8
131.082824 550249.375000 338
131.085093 16222.895508 10
131.087645 4405.039551 3
131.089913 3389.251465 2
131.092465 1519.135986 1
131.093316 898.183472 1
131.108914 2837.228027 2
132.079458 2137.431641 1
132.085767 19315.113281 12
132.552196 1002.711060 1
132.623152 864.784180 1
133.086631 1221.946167 1
133.618177 933.346680 1
133.820923 851.073608 1
136.043245 860.351929 1
137.035549 9250.564453 6
137.745066 901.190308 1
140.899916 988.402100 1
141.673779 897.484863 1
142.946467 1277.837402 1
143.430421 832.191284 1
144.880317 978.136353 1
145.050803 853.414185 1
146.938443 1908.061646 1
146.960992 864.668213 1
147.492225 958.125000 1
147.777588 845.778076 1
148.968573 843.063599 1
149.866087 848.722412 1
154.028862 3730.398682 2
154.038975 1049.893311 1
154.044755 1044.776733 1
154.049451 2460.686279 2
154.052702 4068.682617 3
154.054508 1548.490967 1
154.055953 6705.712402 4
154.057398 6447.045410 4
154.058843 21607.267578 13
154.062095 760504.625000 468
154.063901 13093.892578 8
154.064985 21126.548828 13
154.068598 6119.708008 4
154.071488 3994.497070 2
154.074379 2259.876465 1
154.075463 1752.559204 1
154.084858 1141.126953 1
154.095338 3119.301025 2
154.161857 1213.580566 1
154.974023 846.474365 1
155.058985 3112.606934 2
155.065551 37833.960938 23
156.062636 1090.702026 1
156.066319 2304.879395 1
156.074423 1241.940430 1
156.077739 37592.566406 23
156.080686 1024.715576 1
157.011738 9769.717773 6
157.080898 1521.739502 1
160.967031 1515.149902 1
162.982483 1329.110229 1
172.844396 910.113281 1
172.906665 1148.368530 1
172.985730 3425.887207 2
173.051946 964.925293 1
173.064850 7071.229492 4
173.066570 876.501587 1
173.067861 1224.517578 1
173.070442 1133.705444 1
173.072592 1716.071899 1
173.078185 1371.696655 1
173.082917 1802.662964 1
173.084208 2527.897217 2
173.085929 2787.211426 2
173.088080 2486.333008 2
173.089370 5781.540527 4
173.093243 8085.489746 5
173.097115 14596.109375 9
173.098836 10732.625977 7
173.100557 37245.937500 23
173.104430 1625111.250000 999
173.107872 40164.585938 25
173.111745 11963.682617 7
173.115618 8998.016602 6
173.119061 4554.064453 3
173.122503 1260.897705 1
173.125086 2115.948242 1
173.127668 840.074951 1
173.128959 1033.843384 1
173.130250 1401.107666 1
173.131541 1341.567627 1
173.136276 1238.563721 1
173.137997 1024.914795 1
173.139289 1461.225220 1
173.141871 956.298828 1
173.144023 6787.739258 4
173.223682 2871.104248 2
173.302965 907.848877 1
174.100966 10221.626953 6
174.103571 1906.276733 1
174.107477 92746.023438 57
174.110949 2211.904541 1
175.107885 1162.827026 1
175.110074 1583.682617 1
175.491575 853.979248 1
176.020716 901.875854 1
176.044102 33885.425781 21
178.059000 1360.374634 1
178.539843 1000.979736 1
178.977391 1994.775757 1
178.993677 830.165527 1
179.618768 831.874634 1
180.972609 27514.812500 17
184.528612 902.531494 1
184.530507 1353.822998 1
190.927967 1291.325806 1
195.085798 3242.155029 2
196.030272 2777.065186 2
197.062083 1088.361816 1
198.026227 1292.624390 1
198.935957 1648.071289 1
199.229436 851.411377 1
199.304369 826.500610 1
201.506219 831.703613 1
201.992940 1118.539185 1
204.956741 3695.109863 2
206.972185 13001.181641 8
208.988960 2204.335938 1
209.072322 911.977905 1
209.080889 4817.331055 3
209.996633 2082.806396 1
211.077645 1727.905396 1
212.012385 2482.871582 2
212.020550 9309.266602 6
213.085511 4209.666992 3
214.017663 2989.177490 2
215.072695 1106.816040 1
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222.054197 6934.560547 4
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223.042735 821.285034 1
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223.052175 20523.636719 13
224.025219 6223.839355 4
224.053095 2968.037842 2
224.998904 1090.011597 1
228.031201 901.845947 1
228.646581 816.693359 1
229.039008 1300.032471 1
229.272325 836.961060 1
230.110875 1063.552856 1
231.055524 1652.857178 1
231.062823 27188.535156 17
232.066102 1384.296143 1
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233.059796 7640.061035 5
235.031705 1084.761230 1
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240.896381 1720.871948 1
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241.063884 898.647461 1
241.066712 1995.461304 1
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241.073077 3567.239258 2
241.076613 1477.576050 1
241.079441 5904.912109 4
241.081563 5005.638184 3
241.085099 18897.853516 12
241.091464 844516.687500 519
241.095000 6015.888672 4
241.097122 17652.839844 11
241.103488 4900.851074 3
241.109854 4194.337891 3
241.115513 1893.762329 1
241.117635 1573.132568 1
241.123294 1038.939819 1
241.124708 941.196899 1
241.156545 2849.521973 2
241.287493 1535.670898 1
242.035582 1283.420410 1
242.088235 7194.410156 4
242.094640 50268.660156 31
243.066855 7547.718750 5
243.095496 3036.677979 2
244.031254 35248.445313 22
244.071592 900.768433 1
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249.963181 1766.663452 1
250.942666 1069.513550 1
253.041380 1346.681274 1
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254.916441 911.190918 1
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263.073459 1526.161133 1
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266.075224 18822.666016 12
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268.051685 1144.379150 1
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279.041241 1423.861328 1
281.036872 6320.435547 4
281.461047 830.621094 1
283.102580 1332.214844 1
284.731281 876.186157 1
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285.122005 1041.100342 1
286.120627 2958.599609 2
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287.096930 2273.319580 1
288.056994 1001.318115 1
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290.036414 46606.281250 29
291.040350 2175.100342 1
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293.062975 1686.651611 1
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309.079403 217673.578125 134
309.087616 4730.399414 3
309.131767 1526.471924 1
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312.023031 1763.212769 1
315.035321 3559.269287 2
315.993570 858.511963 1
316.947670 35649.750000 22
316.993515 923.325562 1
317.951080 1710.799561 1
319.650245 843.671509 1
320.013343 974.417969 1
321.974543 1259.795044 1
323.915274 878.319702 1
325.052714 7216.222656 4
326.069303 1664.099731 1
327.042615 3443.427246 2
327.175626 1156.341431 1
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328.183102 880.802124 1
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331.085596 1168.170898 1
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331.112914 224968.875000 138
331.123159 3639.565186 2
331.133405 1806.161499 1
331.142513 1020.259888 1
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332.116918 24022.607422 15
333.062324 2184.050293 1
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//
