ACCESSION: MSBNK-NAIST-KNA00672
RECORD_TITLE: L-Glutamic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] L-Glutamate (exact mass = 147.05316) and Taurine (exact mass = 125.01466) 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-Glutamate
CH$NAME: L-Glutamic acid
CH$NAME: L-Glutaminic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS
56-86-0
CH$LINK: CHEBI
16015
CH$LINK: KEGG
C00025
CH$LINK: KNAPSACK
C00001358
CH$LINK: NIKKAJI
J9.171E
CH$LINK: PUBCHEM 3327
CH$LINK: INCHIKEY
WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID5020659
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.833052 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 124.007271
PK$SPLASH: splash10-006t-0941100000-07d051890cb1d9e5c856
PK$NUM_PEAK: 624
PK$PEAK: m/z int. rel.int.
100.040469 1052.591919 1
100.848393 762.364624 1
101.567057 827.401123 1
102.052065 2416.529053 2
102.052649 1434.868530 1
102.054402 5466.547363 4
102.055181 3007.057373 2
102.056155 121832.757813 82
102.057909 5197.349121 3
102.059467 862.119385 1
102.156350 848.618896 1
102.263139 865.024902 1
103.059242 2527.401123 2
103.920496 1106.030640 1
105.943856 863.183228 1
106.974842 781.711426 1
106.980695 2280.591309 2
110.021807 856.213379 1
111.070344 808.046875 1
111.724301 965.150269 1
112.985648 11457.231445 8
113.966069 894.114868 1
114.951622 1058.114502 1
119.108447 859.291260 1
119.558415 766.753540 1
120.186245 793.148560 1
120.816775 798.113281 1
121.155189 872.612427 1
121.991688 1166.866089 1
122.846139 928.566528 1
123.768892 772.733398 1
123.887083 980.460938 1
123.935033 3900.709473 3
123.938682 803.459473 1
123.956671 881.664673 1
123.963972 875.671753 1
123.983271 6848.094727 5
123.985358 2090.048096 1
123.986662 1653.490356 1
123.989270 1323.573486 1
123.990313 927.922607 1
123.991096 1603.435425 1
123.992400 1537.088379 1
123.993183 1240.011475 1
123.993705 1045.517944 1
123.994487 2026.945190 1
123.996052 1714.022461 1
123.996574 1138.137695 1
123.998400 2687.960938 2
123.999183 2641.087402 2
123.999704 2709.952393 2
124.000487 4666.225098 3
124.002835 20662.683594 14
124.005183 58646.781250 39
124.005966 33882.472656 23
124.007270 1485421.625000 999
124.009618 58717.648438 39
124.011706 16794.201172 11
124.013010 2756.191162 2
124.014054 4879.933105 3
124.015358 2479.613281 2
124.016402 2307.280273 2
124.017707 1208.999512 1
124.018229 1334.734619 1
124.019794 1788.644165 1
124.023187 2710.743408 2
124.025013 1349.045776 1
124.025796 1164.655396 1
124.029189 1195.616089 1
124.031276 6697.204590 5
124.034930 853.549072 1
124.057900 937.324829 1
124.079310 3323.642822 2
124.120839 861.445801 1
124.127371 1071.878662 1
124.445696 795.349365 1
125.004135 1795.436890 1
125.006247 2837.329834 2
125.010472 13822.131836 9
125.996767 777.901245 1
126.002913 35199.421875 24
126.005318 1260.829834 1
126.011197 2533.223633 2
126.798170 838.141113 1
127.508984 796.355591 1
128.030422 1123.394897 1
128.031243 969.152588 1
128.035075 34450.296875 23
129.038066 1799.817749 1
129.308502 946.008423 1
129.764753 744.119263 1
136.574852 796.511230 1
138.410282 799.597412 1
139.006887 4807.241211 3
139.093627 800.033325 1
139.760816 843.167603 1
139.891704 942.961914 1
144.024569 1044.602905 1
144.564244 885.860229 1
144.734172 761.093262 1
145.953425 2139.382813 1
146.014741 3559.417480 2
146.017408 993.143799 1
146.024742 1018.944946 1
146.025742 1149.441040 1
146.034077 1620.461914 1
146.035744 964.754761 1
146.036745 2746.269531 2
146.039746 12656.025391 9
146.041413 12635.497070 8
146.042747 32130.708984 22
146.043747 16987.566406 11
146.045414 897551.187500 604
146.048415 32955.390625 22
146.051083 9346.064453 6
146.054084 2458.548828 2
146.055752 1477.546143 1
146.057086 1426.962158 1
146.061421 995.369507 1
146.065757 1515.244019 1
146.076097 3933.046875 3
146.137490 2125.663330 1
147.042512 1625.883423 1
147.043522 2245.963623 2
147.045880 1154.708862 1
147.048912 39797.046875 27
147.051944 1379.935425 1
148.049515 4469.174805 3
148.051897 918.284302 1
148.952117 1711.236694 1
149.394787 852.249878 1
149.812753 752.287109 1
151.756268 1040.844482 1
153.645335 822.140381 1
153.772068 786.557495 1
154.670879 767.615723 1
157.990568 1628.798462 1
158.711132 773.155151 1
158.858938 759.589600 1
159.732200 900.119507 1
159.893276 1835.609253 1
161.421001 866.958496 1
161.967171 1092.857666 1
162.119550 847.789917 1
163.078087 784.914673 1
164.417736 808.050293 1
168.027466 3614.144043 2
169.464948 1006.157349 1
174.917641 1377.141235 1
178.167721 813.503906 1
179.977276 5354.737793 4
181.145716 1042.199463 1
181.974906 1234.047729 1
183.969674 1833.321655 1
184.314304 1745.253784 1
188.013575 5102.408691 3
192.928345 1237.785645 1
195.706622 774.740601 1
195.936488 885.392578 1
196.445806 858.979004 1
198.613547 879.490723 1
199.964685 2974.725830 2
200.465131 1021.894165 1
202.668309 824.670654 1
205.977282 1308.751831 1
206.636786 828.628174 1
207.361505 845.567017 1
207.972131 10115.034180 7
209.040955 794.019775 1
209.968507 1106.290161 1
210.302301 827.077637 1
210.448730 842.227417 1
216.008379 1184.138794 1
216.967646 1200.684937 1
217.193039 744.301514 1
220.287530 800.964722 1
220.467395 775.622803 1
220.886076 839.203369 1
221.974246 12000.710938 8
225.982852 4700.391113 3
227.983117 988.498535 1
231.006480 866.037964 1
231.218232 820.099121 1
243.956421 1150.038818 1
244.012583 1282.523193 1
244.022665 796.677856 1
244.268436 776.530396 1
245.175437 850.654785 1
248.217808 905.778442 1
248.815871 1332.390991 1
248.953107 2904.058838 2
248.974631 1424.486450 1
249.001353 1660.124512 1
249.003580 1715.848755 1
249.008034 8253.416016 6
249.015458 24858.582031 17
249.021397 922573.375000 620
249.028079 26233.289063 18
249.031049 4268.704590 3
249.034019 6500.642090 4
249.036989 1093.774536 1
249.039959 2245.141846 2
249.043672 1095.497559 1
249.047384 1497.177734 1
249.071148 1361.752197 1
249.089715 2901.910156 2
249.226435 956.180664 1
250.020740 9354.463867 6
250.024474 28650.240234 19
250.941221 1029.947021 1
251.010331 1434.979248 1
251.012585 1038.887939 1
251.017093 62405.011719 42
251.021601 1498.142578 1
251.025358 7113.576172 5
251.108034 806.023804 1
252.020170 1977.584595 1
252.680596 855.041870 1
252.895490 1273.818237 1
253.012543 950.455688 1
253.238519 970.386841 1
255.929141 747.209961 1
257.405998 808.437744 1
258.977546 2625.494385 2
259.021646 2550.634033 2
260.037479 985.875732 1
264.020074 1527.786011 1
265.990848 2588.967773 2
267.970510 1262.478394 1
269.896107 1051.458008 1
270.996027 1516.516479 1
271.003613 89743.140625 60
271.008670 1357.695801 1
271.011199 1716.600830 1
271.044919 1744.076050 1
271.052507 3470.185303 2
271.055879 3252.031006 2
271.060095 149368.890625 100
271.067683 4257.241699 3
272.002648 1643.141235 1
272.006886 2865.949219 2
272.062833 6457.398438 4
272.998695 5150.027832 3
273.008069 1011.455688 1
273.055801 4428.027344 3
275.015889 1221.859009 1
279.981565 5595.541504 4
280.859882 3818.696289 3
280.988871 2533.669189 2
281.035151 1661.410767 1
285.017488 1833.273315 1
285.949772 4274.853516 3
286.972954 1146.178467 1
286.977547 5027.696289 3
287.707297 876.222046 1
289.297846 802.964111 1
293.028912 2618.160400 2
293.041233 14043.554688 9
293.090522 3441.402344 2
293.098106 142330.281250 96
293.104742 2659.132080 2
293.107587 3162.592773 2
294.044629 1026.146851 1
294.101795 10310.962891 7
295.016804 1970.290649 1
298.870154 2212.952881 1
299.039103 1023.383179 1
299.045942 1495.583984 1
302.019549 3017.614502 2
303.959570 1696.639282 1
306.875891 2896.470947 2
306.968336 7960.020020 5
307.970640 1224.272095 1
309.006593 11522.203125 8
309.485381 897.962769 1
310.301673 1008.548340 1
310.948125 1014.306763 1
310.995784 1817.616089 1
311.924199 979.839478 1
314.976243 6326.936035 4
315.023774 3217.688477 2
315.079769 7135.254395 5
317.056512 52421.187500 35
318.059369 6299.620605 4
319.004547 1821.406128 1
322.983375 2268.811035 2
324.968662 785.760742 1
324.978623 64649.718750 43
324.988585 1122.583130 1
325.183485 1615.513672 1
325.982632 4665.240723 3
326.932101 911.466919 1
326.979013 2617.034180 2
327.999047 972.908813 1
329.006949 3180.638184 2
329.879095 971.673584 1
330.502560 989.927246 1
330.991228 2086.737549 1
331.044706 8899.635742 6
331.991249 1816.694458 1
332.986625 21127.412109 14
333.991096 1471.528809 1
337.014399 4958.882324 3
337.062329 1478.650146 1
339.011518 941.692261 1
339.197924 905.619751 1
344.608426 976.044922 1
345.022147 834.703491 1
346.009853 14114.480469 9
346.988373 978.371338 1
347.017683 19592.388672 13
347.946524 1958.350708 1
348.021336 2548.053467 2
349.018262 1288.523804 1
349.847571 829.432495 1
350.029376 881.851440 1
350.423155 899.949585 1
353.026556 1428.564209 1
355.011146 969.938721 1
355.025048 6934.965820 5
360.884969 2007.692017 1
368.999351 2487.952393 2
371.570552 853.382324 1
373.997852 838.200562 1
374.019717 1520.214600 1
374.023817 1693.178833 1
374.036117 70926.007813 48
374.044317 957.238037 1
374.048418 1393.524536 1
375.038550 4807.969238 3
376.031241 7388.935547 5
376.039507 1082.572388 1
377.005750 1079.836914 1
378.027095 1215.340454 1
378.896485 17055.347656 11
379.588570 764.048828 1
379.932525 1282.146729 1
381.412931 858.096069 1
381.938406 1102.102905 1
386.015315 1304.448608 1
391.005166 926.474487 1
396.004543 1637.713257 1
396.017943 15338.825195 10
396.074529 4016.801270 3
397.020403 952.422607 1
398.013173 2372.970459 2
398.552290 810.039063 1
400.669745 963.879639 1
401.117116 1014.564209 1
402.009540 2111.972900 1
402.142060 994.569214 1
408.010441 1204.498291 1
410.963011 949.051025 1
411.983289 5771.701172 4
416.793048 838.142578 1
417.999768 2650.753662 2
418.976698 1515.463501 1
420.031862 13713.842773 9
421.035515 2174.480225 1
425.960285 1142.413330 1
426.021747 7188.591309 5
427.955419 36494.460938 25
429.951129 3736.005859 3
433.002456 3205.570313 2
433.989775 797.757935 1
434.022231 6055.785156 4
434.701230 942.481323 1
435.124484 978.766968 1
435.962531 8600.701172 6
437.959158 1964.482056 1
439.600133 831.038452 1
440.013125 843.731934 1
440.573424 873.102295 1
442.071040 11373.430664 8
443.073698 997.787720 1
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448.985705 13994.987305 9
449.993957 6878.732422 5
456.060211 2479.480469 2
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464.052146 1046.964722 1
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472.002114 3778.010742 3
472.031177 2436.276123 2
489.174721 821.390503 1
489.923713 1956.404419 1
489.940104 96033.671875 65
490.943544 8078.256348 5
491.943884 1229.495605 1
493.984874 937.371216 1
494.015990 1857.818970 1
499.007397 1291.919312 1
499.032671 3820.603027 3
499.049520 168244.218750 113
499.064265 2716.085938 2
499.070584 3386.058838 2
500.053624 11783.612305 8
500.518730 754.913086 1
501.003552 912.291382 1
501.045928 24923.564453 17
502.049689 1429.470337 1
503.041548 1313.323242 1
505.935909 1272.853149 1
506.952251 2720.771240 2
507.740295 762.030151 1
507.950029 25003.542969 17
508.955095 1347.614014 1
509.954443 1025.764404 1
517.488668 886.574951 1
518.027318 979.274902 1
521.031942 15619.476563 11
521.088121 45545.539063 31
522.082864 866.651001 1
522.091880 3580.454102 2
523.028478 2253.663574 2
523.084980 5509.418457 4
525.949142 1439.396484 1
529.946101 2400.426025 2
532.880823 824.769409 1
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543.126575 3093.233643 2
545.047166 3380.390137 2
551.963987 1430.309570 1
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575.364856 768.078979 1
580.007955 1188.825562 1
580.029068 805.407715 1
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587.089448 930.740234 1
589.067096 1140.129639 1
590.748096 850.602173 1
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596.037890 1078.964722 1
596.990265 1204.957764 1
597.015068 2184.496582 1
597.279731 803.050537 1
597.978074 889.299316 1
599.331312 817.620117 1
614.954158 23558.933594 16
615.958023 1867.875610 1
620.018584 3912.522949 3
622.581628 839.006348 1
622.925155 1104.916138 1
624.010450 844.334473 1
624.039902 1000.179077 1
624.063464 74667.757813 50
625.069059 5138.397461 3
626.059328 13666.484375 9
628.055860 1301.119263 1
628.928064 1101.321289 1
632.552317 939.573364 1
636.044303 865.869629 1
636.990913 46685.226563 31
637.997481 5302.157227 4
638.997281 1427.778076 1
646.046642 5930.057129 4
646.102489 5386.132324 4
647.046772 941.321167 1
648.042992 901.098633 1
658.975948 3798.984375 3
668.085197 1430.401611 1
668.140662 2935.032715 2
676.995100 969.658325 1
677.984589 2583.771240 2
678.959538 1203.438843 1
690.125532 1275.791992 1
692.099278 1147.663330 1
693.629152 842.132935 1
705.950088 1531.342773 1
708.031310 1310.053101 1
721.054205 1160.548950 1
722.031905 1683.126831 1
722.061230 1144.345215 1
730.067194 1865.756714 1
739.968468 1034.237793 1
742.068353 2240.312500 2
749.006375 803.470093 1
749.029612 1326.278076 1
749.079964 25813.365234 17
750.080304 4616.973145 3
751.020429 1046.149048 1
751.074871 6560.882813 4
751.339385 857.553833 1
762.007804 12132.336914 8
763.010268 1355.745728 1
766.001519 776.127319 1
766.105670 1966.969604 1
771.061229 4461.149414 3
771.117864 9668.954102 7
772.118097 899.120728 1
773.055300 1263.814209 1
773.116216 1738.897583 1
774.727015 1084.561646 1
775.053040 904.042725 1
781.637642 939.095703 1
783.988008 864.919434 1
784.046073 5334.893066 4
784.149778 2322.535889 2
786.249016 1341.294067 1
793.044622 991.776367 1
793.099476 1751.108521 1
793.154337 6040.853027 4
794.155481 1414.119141 1
800.112544 1187.567993 1
802.998006 2399.562988 2
804.172935 1209.447754 1
805.138906 927.625977 1
807.995211 989.346191 1
808.116724 1867.723755 1
815.194034 3667.039795 2
815.924487 1178.947266 1
816.197558 980.399536 1
817.114672 1883.492310 1
829.088950 1024.326538 1
829.111502 908.144409 1
837.175915 1119.568115 1
837.235412 2567.772461 2
846.069492 1291.948975 1
852.677752 786.461304 1
854.166199 926.443970 1
855.081924 1213.155151 1
856.089031 1132.895264 1
869.180336 871.388184 1
873.412538 881.050171 1
874.007805 1013.466187 1
874.095683 10965.126953 7
875.097449 2312.953125 2
876.091139 1898.489868 1
877.086524 1003.075073 1
887.019552 7290.530273 5
888.023625 1597.792358 1
896.077400 1876.748169 1
896.133149 1616.906372 1
900.242389 929.658569 1
905.980119 3552.698730 2
909.058555 3766.945313 3
911.065882 890.219360 1
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//
