metabolite_name Left_Optic_Nerve_1_1_NEG Left_Optic_Nerve_1_2_NEG Left_Optic_Nerve_1_3_NEG Left_Optic_Nerve_2_1_NEG Left_Optic_Nerve_2_2_NEG Left_Optic_Nerve_2_3_NEG Right_Optic_Nerve_1_1_NEG Right_Optic_Nerve_1_2_NEG Right_Optic_Nerve_1_3_NEG Right_Optic_Nerve_2_1_NEG Right_Optic_Nerve_2_2_NEG Right_Optic_Nerve_2_3_NEG Pooled_QC1_ON_NEG Pooled_QC2_ON_NEG System_Suitability_Blank_NEG System_Suitability_Blank_NEG_20221118182825 System_Suitability_Blank_NEG_20221118230351 System_Suitability_Blank_NEG_20221119033833
"3,4-DHPEA-EA" 30972.6636 46946.55049 46237.17371 28346.95583 28893.65763 58180.31389 101726.3783 47203.51902 51569.42868 195101.7259 158191.7173 48565.34667 206383.2488 223552.1986 23310.89607 22807.23465 21489.24724 23689.12709
MFCD00037215 56035.17994 65833.28426 63616.81918 38481.804 36998.78244 62399.6786 487295.5627 64900.19147 67438.39064 1149109.946 1166823.981 63262.65686 645094.0646 651967.2194 15903.70478 26555.13764 25694.73165 25327.38894
Lasmiditan 39578.6252 33685.63752 34716.17534 31708.60472 34806.164 34524.67739 107782.4278 37395.29345 37561.96706 130902.2575 189114.245 37297.47259 191372.6484 183092.5839 8494.925457 16214.14989 14865.76199 13163.97333
leu-gln 243541.051 108959.6824 103578.7043 57613.83752 52655.59987 108015.5199 693203.5848 110877.0557 109947.6168 1528586.979 1143836.521 109060.1918 763590.7498 715237.6046 35910.25483 44025.5158 42773.45301 42649.98698
gln-asn 109609.0204 73176.45071 69943.55424 42869.22128 41525.08834 66451.57172 3119699.952 70365.77324 70924.44447 4288663.315 4094426.559 68350.00664 2033726.465 1914992.887 17876.55843 28869.38137 28622.34616 27794.52404
D-Ala-D-Ala 1114112.996 86606.62918 85552.43373 713581.3764 708350.1957 81805.2997 1988306.831 89524.02716 86709.27884 3181603.888 2982725.075 81615.58865 2556315.799 2626916.928 21529.53604 34530.42232 34446.98805 33987.37228
Leucylasparagine 194923.5745 53554.08071 52033.97246 27965.17491 29009.4587 61482.28481 622183.5442 54916.85679 57362.35003 898517.2422 923393.0041 56563.78196 670065.9506 787923.2691 20641.77292 23209.88397 22851.35022 23347.18537
6-Acetamido-3-aminohexanoate 557318.921 120464.679 114515.5262 68777.16228 58215.47746 127054.0216 788186.5011 126090.0825 125033.1188 2282575.274 2209213.155 124023.9334 1665416.36 1702041.048 40779.97624 49995.73232 48573.87967 48433.67065
Aspartyl-Phenylalanine 539717.3499 60094.32056 57354.79923 29621.35128 28974.8522 57615.32892 729025.4073 59313.15787 59116.77151 3870912.431 3648956.241 57702.43139 2037251.209 1985581.937 16168.84817 24734.57264 24337.8585 24259.998
[Similar to: D-Glucosamine 6-phosphate; ?Mass: -10.9445 Da] 428164.4916 108134.027 100580.995 90307.98033 143880.084 102108.342 1834472.503 108943.946 115509.8879 1852981.44 1657687.334 97667.26863 823515.7187 802859.4139 26384.34031 45777.05412 43942.75408 42392.0315
hexobarbital 531833.0644 38419.7447 35246.86102 18586.48204 26582.0887 36269.2065 886021.6788 37988.42914 40705.11678 2709264.295 2658131.684 36138.41205 1703938.312 1785638.896 13544.46844 14293.03745 16221.19456 13788.38867
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid 155368.3816 72258.02369 67351.28309 37923.66521 39655.7651 65380.90523 83920.70602 70821.61531 72577.9252 366695.6775 386608.1618 66683.6229 166216.0174 192819.9139 28069.55788 29983.21529 27942.56128 27474.85877
N5-Ethyl-L-glutamine 1086664.636 87263.08589 85502.77362 371746.4401 465873.689 84288.71639 1493787.124 89247.23702 88393.13128 1037465.594 938366.3295 85495.45463 1194468.04 1199220.44 25264.13767 35614.76134 35654.84138 34854.84879
lys-leu 262328.9133 63877.27249 59653.88093 37594.99001 42884.68777 65166.16844 189577.9743 68509.32884 63344.20305 491899.6698 457531.9958 61417.99768 218128.1129 232331.1944 15943.81488 26501.89585 26052.37693 26686.02949
omoconazole 441586.4597 122737.174 122883.1362 478317.4305 586163.3384 124586.606 206878.1274 132895.001 131501.4889 185731.7775 117343.585 120477.5559 543883.3214 603048.4245 32301.7021 53238.24432 52989.33968 49639.9669
Octanoyl-glycerone 3-phosphate 476296.5228 53649.65451 52318.25301 51548.30555 63701.32243 53410.51513 789193.5193 55523.15409 54951.91486 2594862.656 2562258.051 53789.56608 2469769.053 2569881.743 13096.64369 21470.62341 21463.01783 21097.65626
N~6~-(5-Oxo-D-isoleucyl)-L-lysine
Lysylvaline 303746.7671 76924.57386 73095.98379 135519.2347 97021.40217 75793.93659 585703.4824 77440.23244 77150.71825 1438899.318 1193011.406 77292.86264 768234.0763 745690.0845 23714.04942 31559.86146 31486.94385 30859.18178
Ambrette musk 263329.4133 77410.71221 71973.22416 95883.82802 99747.41713 74274.788 374324.5838 72931.30201 72984.26352 821626.697 823582.2927 72263.56668 632413.9 592044.5588 27355.6694 28794.18016 30286.7355 29712.70219
leucyl-4-hydroxyproline 532683.3488 147292.531 146373.438 163976.7309 216730.59 153744.9124 516785.4257 154807.3434 161713.5596 1579364.615 1745603.894 142059.9413 1289660.223 1404149.706 57904.64971 64446.45287 58712.3309 55967.70724
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 1301692.566 101665.1125 99220.16907 131679.1402 142394.6734 95738.45861 1889903.168 109045.3141 106727.4393 3633468.109 3672098.592 94949.27615 3760201.6 3930520.384 24439.46928 42255.14854 40959.87368 37737.52407
Azanidazole 135570.7744 40704.02287 38318.9377 85230.73279 87785.62047 40261.776 395814.6592 39758.36771 40247.44296 1021520.692 837689.3345 38252.77264 597771.9253 600967.1297 11062.65114 16228.00091 16651.85022 16598.57843
glycyclamide 730365.4299 96801.08884 90227.73119 149853.2363 150195.542 92021.83356 1385277.091 101646.9759 98984.11207 1921670.523 2009030.488 91113.44841 1649932.375 1792114.605 35779.21168 38218.47893 37034.30589 35021.17105
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 366677.2712 87541.75893 84594.4162 312205.2562 277235.5885 82047.82289 3145350.374 86624.67181 89243.94402 4014982.752 3360244.329 83718.02699 1662493.432 1627255.193 21040.06503 36314.05444 36212.03835 35728.70883
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 503794.1531 60377.44925 54011.8654 99202.62452 86954.89154 50748.7994 759897.5801 58098.83629 54603.70139 1388716.677 1314142.533 52078.13882 705556.7332 681845.3346 21883.92373 22951.07547 22245.77173 20845.963
MFCD00025555 861459.531 51917.63083 50107.38715 99661.63825 91901.0832 55418.99517 1301436.623 51427.93821 53198.95883 3222682.781 2988171.461 51981.14547 2217434.478 2308874.256 21724.19399 21983.38185 20731.28961 21580.50534
Vorinostat 979016.2745 68421.31315 65470.95335 98280.80914 107701.7608 66244.28004 930235.6439 69431.85474 69553.46156 2504420.698 3020738.374 63106.41592 1521773.502 1624538.607 19684.2993 26465.56769 27723.71345 24788.27052
Ro 20-1724 1343865.673 97587.82636 93452.88446 166186.9256 150737.399 87624.93412 1533826.667 95186.60819 100357.4492 3551467.106 3454903.244 92089.99064 1735748.02 1825070.098 37019.44207 41048.33786 40483.07366 34506.94401
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 1382643.28 937308.107 701459.49 1525220.393 1495903.876 914796.2951 2958286.653 1107440.987 702811.202 2723619.353 2449911.524 984608.9321 3110297.285 2848723.492 161935.5652 244292.5654 460174.8352 407925.5871
Ggamma-L-Glutamyl-L-glutamicacid 302338.0009 52777.26652 49678.78674 246248.3908 211304.6437 51321.54847 1234958.414 51207.71168 49367.04025 4477406.316 5018067.524 51078.54415 3450052.47 3534943.173 12850.49323 20649.47859 22013.73856 20605.47121
Gly-DL-Phe 898279.6787 36968.79388 36593.07403 79244.66812 82110.34317 37786.25695 1026895.29 38249.45842 39328.098 2821645.214 2815725.365 37530.10264 1755565.781 1887908.826 15597.16692 14535.9843 14349.06469 13887.19587
imiquimod 6786600.389 3986372.103 3509275.258 13524497.78 11478754.83 3756264.17 6136228.442 3522426.689 3752064.945 5810332.179 5018585.676 3612043.062 7494641.857 6676973.216 810535.65 1509013.85 1588977.442 1538286.795
Glycylglycylglycine 496467.6653 79050.15001 79847.48726 500490.6579 520128.3523 74352.60505 4945082.973 80972.75084 83209.31577 4749543.809 4314651.85 78057.05832 1823166.482 1753759.109 18957.32843 33398.32269 33304.4977 32859.97572
ser-gln 1149035.631 154894.6591 150913.7475 756019.9429 609169.5517 152155.6719 4561222.571 158860.9496 163198.8477 5787638.229 5504674.42 151303.1455 4111232.382 4246819.628 36806.53761 65652.14859 62582.47461 60601.50609
N2-(D-1-Carboxyethyl)-L-lysine 1600444.56 113410.0301 119039.4634 380746.7736 383000.9454 118607.986 2331408.024 111102.6334 124113.9954 4549676.988 4488472.083 115489.0823 3429372.924 3418830.407 33777.68443 52334.97386 45973.60937 51767.95495
HEPES 605012.8378 62370.37129 61385.43198 408301.8644 427941.9925 63717.56836 3644213.658 65042.02534 68506.74263 4716662.348 4341663.632 60626.30332 3385667.552 3504302.631 22656.3699 24767.50776 25669.36105 24756.0257
D-Mannose 6-phosphate 11673671.28 1925993.081 700974.2443 16888501.32 18911145.97 2090813.787 27230882.35 2351176.832 1061542.847 30680627.47 32968021.22 2741841.105 29298653.03 30031868.13 895535.377 224522.0535 1945004.743 1112565.837
Gly-Lys 2174394.957 111376.0049 105760.8294 2063430.203 2557041.22 126288.3659 3270150.062 346833.7551 109421.3763 4825511.65 5142542.146 1075719.141 4234954.17 4298369.502 42726.06584 42800.71988 43125.27557 44328.16837
L-gamma-Glutamyl-L-leucine 3504106.275 71807.76189 69308.46077 787581.4505 810915.5265 70751.54273 2096977.775 73471.2182 74333.95153 10475489.32 10217316.44 67898.67354 9661022.79 9899397.322 22661.42291 29039.85681 29054.60012 26868.23334
1-(3_4-dimethoxylphenyl)ethane-1_2-diol 2465234.222 190030.8911 248346.5016 2757528.522 1640661.863 551935.9283 2874349.08 1284884.722 2269869.169 783414.3903 1608990.726 606761.9603 2657682.52 2392343.365 225534.1516 65272.00448 386169.2984 274890.5662
N-(6-Aminohexanoyl)-6-aminohexanoate 2834050.09 99289.49872 95476.98324 484091.4345 500974.5208 91127.39594 5535751.237 94829.81059 97390.6119 8930422.842 8780155.497 87834.14753 6090668.413 6306359.555 41413.3188 39591.66463 38735.60452 36107.54901
EDDA 599921.433 91591.79506 88645.57897 481002.6989 438580.9148 87074.75764 1327843.99 96087.71829 95080.16042 2593850.403 2754417.051 87153.42237 2322614.19 2360964.945 23008.74462 37160.88474 37834.45084 35442.99474
L-gamma-Glutamyl-L-valine 5370007.175 65985.85504 65453.53758 840730.7755 553622.2865 64224.60709 5893378.414 68860.42387 68283.4325 25703136.26 24319657.61 62150.49019 21466698.55 20800569.88 15643.35814 26318.25146 26059.7723 24831.71849
Val-Met 748799.7977 38703.67104 35090.94237 160617.1985 275360.085 36022.65533 1246308.648 36400.11995 37182.1717 2618221.8 2499487.962 35693.71898 2039716.818 2150727.164 13575.78694 14905.63827 14966.31018 13516.06776
Glycylglutamine 961074.4419 69206.03585 66451.37482 664481.989 697496.8298 67018.12994 4044827.021 70539.64864 72465.82248 5947269.739 5653525.631 64685.443 1433396.251 1441981.432 16269.36128 28487.34853 27882.08617 26035.83667
Methylsuccinic acid 60692518.84 5200902.416 4844903.636 20842706.11 25358913.73 5119463.353 138884337.5 6680431.744 5249860.04 72467996.68 96451596.22 4705748.067 117223351.1 115966953.3 930023.4786 1978365.332 2004762.709 2088278.431
Leu-Val 3314420.537 79343.26645 75165.59471 815806.3077 875557.4268 72280.57167 6805903.705 79940.51443 82664.13394 12939549.53 12093500.28 72475.42995 8674469.037 9086306.557 21501.08109 32677.3643 33454.3902 30143.67352
gamma-Glutamyl-gamma-aminobutyraye 2604886.988 62284.78855 61785.33131 811535.0623 717225.4085 64736.65246 4564937.742 67281.38764 66110.19135 14943607.07 13276777.44 61634.9888 9171178.209 9391676.184 21252.87276 25463.95737 26134.6612 25185.26187
alpha-Asp-ala 1177624.61 63565.0633 59362.31416 593830.0484 508639.4444 63771.72106 3556527.317 63697.73002 62505.72079 3826932.346 3434234.596 60605.01244 1917300.406 1928884.132 15291.78248 25362.8018 25484.93931 24926.4588
7-deoxyloganetin 1234557.431 1034371.075 433848.3603 1227218.938 1024879.256 181765.5319 3485561.289 320137.6188 443836.6515 3779235.494 3145153.831 311291.211 2649494.291 2461357.073 262653.9788 155561.8391 511760.9326 109279.581
(R)-2-Hydroxyglutarate 6960624.779 3904404.295 2956303.505 8033064.948 21095258.12 3946082.283 12270570.85 4474626.826 3288044.573 37018948.91 14619774.53 4473241.83 16111170.51 14521778.12 997591.0232 1759641.647 1982173.003 1726904.971
glu-ser 934779.1699 89250.52565 82773.25049 876746.4098 690706.9427 89211.84828 1946142.367 89338.54441 91054.08686 3985318.565 3986127.768 92554.35036 2475480.866 2603731.739 21652.34494 35816.88621 36515.10054 35232.98355
L-Glutathione oxidized 9424980.64 1020247.339 883199.3825 12428469.42 13680693.27 4018469.235 10354891.36 3889424.867 1335629.128 15978934.4 19019482.53 5778380.326 16187776.75 16729205.76 571472.6357 174224.4442 1704790.266 1956923.46
Marimastat 860474.7244 49439.08098 44526.18264 24939.8895 25946.5159 46833.53785 88576.42342 45655.72787 52608.29425 227535.0526 497899.5251 43308.75109 194785.3498 232631.0256 14329.85385 19980.73853 20682.31581 19489.07267
Pantothenol 180462.6228 39539.00599 39014.85453 209578.8071 182919.9096 40384.16488 264153.3537 44163.82483 43907.20021 609121.6514 524091.5579 39561.44161 319876.0762 333780.732 10615.60141 16539.46239 15381.0567 13095.22598
5-L-Glutamyl-taurine 1103720.93 110520.2004 108138.7184 890348.8046 999993.2182 105229.8731 3247930.744 112357.7312 114257.4901 3561491.662 3388945.048 108601.8903 4544648.101 4580434.207 27870.0814 45012.31595 45828.19453 43511.43967
MFCD02728197 484926.4796 35813.62289 31838.35498 188639.1904 232477.3396 35586.59626 627501.8116 36995.24413 38918.83926 1061650.867 950937.9216 33468.13759 999095.594 1111897.561 12447.44459 13647.1766 15488.2059 13165.33143
2'-Deoxyinosine 864158.4557 166015.3502 165811.0692 1351872.004 1142051.95 144368.361 2410325.408 165843.9639 167892.8545 4275414.441 3618495.071 146651.6892 2407365.662 2121981.132 57831.21 65034.44373 64176.59704 59011.29531
Ser-Ser 6055537.426 111362.3726 107126.4291 2858204.657 3024341.064 108207.2858 13901793.58 113675.6388 116779.6952 20208826.21 18943969.4 232801.3756 15895912.58 16485538.92 26219.77434 46768.44475 44581.70935 43170.53212
Tilnoprofen arbamel 370200.3053 66117.41574 67111.20559 268824.5859 211687.9355 65397.86546 693974.8131 69416.01838 67720.41738 351099.0074 370291.8535 64980.3706 299326.5788 319187.2173 19709.90325 28952.72823 29113.0427 27662.75976
2-coumarate 3724056.52 351805.412 289055.0775 3998352.265 3196538.418 292063.8817 12430961.97 279862.1539 261801.35 16977033.52 15661039.2 359938.6358 16470626.39 15916284.76 261972.821 111191.7901 88182.08216 138841.6708
ser-asp 1086486.849 73710.41698 70050.58267 951849.0216 1081994.987 75407.10575 2251940.771 76330.91384 76260.09967 5783862.442 5751806.071 72055.65517 4366562.785 4421211.863 17759.7998 30267.22001 30930.74514 30029.6906
"1,3-Nonanediol acetate" 1284721.689 178389.3365 267935.5181 1241419.647 1328635.761 293750.4293 1223058.035 484553.5913 398198.9908 1264771.488 1939911.758 336816.7561 1638575.974 1530306.661 132139.7469 56807.62997 205664.1157 226518.2364
Acetyl-L-carnitine 1628680.413 180029.7679 180090.968 1288593.187 1345627.22 173655.7537 4936426.598 188393.8014 190721.2801 3466929.611 4067232.347 166591.9492 3772440.917 3965090.882 66436.28249 74711.33106 74639.87449 67791.96019
theodrenaline 402279.7247 50606.01372 50293.18288 134330.146 169477.088 58318.22062 166528.5629 58794.91501 60314.76699 99921.00272 91316.94372 58641.11573 321058.1177 375515.8081 15195.39337 28197.40655 25852.47684 22892.96141
"N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysine"
Glycyl-L-leucine 5631361.369 46525.93643 49033.88747 636748.4379 714972.6654 51645.73953 4428915.752 48103.30011 51237.79716 10322554.87 9338808.978 49145.81723 7167397.718 7192983.599 19663.17998 19742.37553 19868.56259 19377.21969
Urocanic acid 19632442.28 7247557.583 6962029.152 39911362.45 37984460.33 6991124.001 11249293.37 7360588.606 7192080.81 24247026.69 23566992.34 6751198.637 26255624.4 25961405.65 4449984.802 2916751.798 2920331.636 2890201.873
threonylphenylalanine 3718736.401 40839.6746 37027.56429 594952.4207 622148.317 36595.26174 2753154.733 37662.91697 38472.09975 9039559.264 8642755.284 36932.00946 7273244.924 7616722.37 14364.25664 15771.34456 15835.54025 14301.06903
Oroticacid(vitaminB13) 1086685.601 56005.23677 54790.78058 1335804.137 1199497.067 63561.02618 3040897.061 57446.49698 57992.78789 6604233.491 6233596.261 58910.02826 4761714.978 4282913.971 100305.6675 23843.02216 23771.9309 25022.87046
Gly-His 2396213.947 130772.9803 126802.7862 1999572.618 2050460.245 134449.2389 5023778.847 138244.3007 132421.4709 9374662.024 9301699.352 128234.2813 6711866.826 6937885.348 44084.68566 53943.31771 54768.61092 52819.23875
Dinoseb 1936384.054 257350.0685 10794446.55 1698798.109 1305538.64 1333113.581 2201259.623 506124.1661 1472738.356 1160171.217 1181674.403 1138708.223 1802496.566 1811962.774 42670.24624 598340.1111 761884.42 247863.3627
Dodecanedioicacid 6887757.173 491980.2967 494579.8457 5687505.161 4892812.93 1326865.931 5746811.836 625521.8144 1837744.775 15936540.96 16669980.66 543447.5069 10331957.83 11474218.92 129342.5684 262864.5087 232236.6509 224661.4776
D-(-)-Fructose 8481394.197 209714.5794 191009.4336 6182052.716 6755360.173 201477.3974 13720477.99 329487.8308 289107.2938 10867634.09 12786954.12 644060.0024 11503772.19 11457721.71 1993514.638 111771.5263 74119.33812 113075.766
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 781857.2472 83418.58206 76117.19075 991471.6943 1013045.332 79623.33615 1946944.309 83107.22495 83505.86666 2806785.765 2866068.975 79144.48175 1874603.199 2050505.778 30471.67371 33456.60533 33592.78711 30337.6304
[Similar to: ?-D-Glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-?-D-glucopyranosyl ?-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-D-glucopyranoside; ?Mass: -428.2215 Da] 624970.0954 79374.26227 75791.78216 277503.5158 393191.6586 77413.51651 305198.2742 81355.53879 77969.78511 158749.4242 296223.3812 75114.84491 417755.7782 392946.4878 21889.82736 32233.18955 31409.72935 31309.24487
1_3_5-trimethoxybenzene 457642.6783 372784.0348 115217.406 380977.5096 214866.5039 187824.4182 1385722.465 114731.7512 174943.0656 282628.9158 637785.8537 240051.0671 246824.8437 292400.242 59209.37797 64192.06575 58690.45721 65189.31971
mebutamate 3374388.083 50475.5596 46317.45845 1005195.816 989261.672 53658.38878 3250810.06 48150.78765 49333.57227 9223779.633 8602143.664 49176.88679 7441612.402 7410382.585 20886.69534 20746.39043 21293.46238 21377.86721
Prebetanin 183187.9534 145315.0277 133866.6208 568310.6717 1095659.797 128895.8451 789968.1261 136095.2936 138304.0518 950069.9884 874136.6944 126867.7607 753682.0222 792501.7878 59052.88356 56708.38043 57724.39092 51487.17729
D-Methionine 2895764.356 115929.535 118643.8671 2760916.538 2515714.39 124988.0968 5612174.276 130583.1273 123135.2779 10797089.53 9183129.367 119516.6292 5845718.938 6237126.832 51765.10821 47591.127 50623.42561 50163.42857
Gly-thr 6139346.376 74403.88703 72713.76501 3338366.437 3350136.566 69996.39282 12821735.95 73338.81964 72305.21738 20897077.53 20357204.17 74392.18942 18605858.77 19271505.96 17935.83967 29402.64474 29419.58267 28666.88904
N-Acetyl-1-aspartylglutamic acid 3930430.743 51749.49658 49267.75788 12488855.12 14632398.82 108578.0402 828547.9543 51960.9099 53993.0632 4543637.164 5552758.285 50649.85386 26527746.29 26813358.4 12472.19865 20825.39612 20150.63797 21014.47706
2-Dehydro-D-gluconate 10059131.2 498571.7343 304503.515 6478310.21 6952589.54 487125.2369 13688266.27 602903.4935 332291.2911 15915800.06 16096816.73 801316.0779 9933278.574 12112411.49 67308.90789 110409.9118 110747.7325 107957.0123
[Similar to: UDP-N-acetylglucosamine; ?Mass: -417.1119 Da] 41678625.68 2264464.448 271417.1934 56825193.14 62717966.57 1870915.303 20047010.57 437832.6197 283440.211 32457381.97 34541800.51 1593523.232 77429087.27 75708239.98 71828.78474 113930.1723 113397.5148 765149.6112
Pemirolast 5417870.271 321647.0021 319845.7283 6791576.77 6579595.75 316477.9784 13000844.71 341283.2851 340030.076 18414482.63 18745150.73 318474.0669 10233390.15 10247580.35 75842.99895 157496.3317 142369.0857 122008.822
MFCD00020424 5898951.348 119349.9435 115078.7378 2034411.821 1782112.907 107409.127 5426914.047 115919.1768 119003.881 10080482.02 8977162.048 106608.1493 9873309.862 9800302.196 47027.93636 51019.45726 48007.76863 43412.7513
4-Nitroacetophenone 5551942.398 184547.4921 391754.0556 3382820.006 3166553.59 753269.7984 3989841.492 200188.4292 202661.6225 3010484.243 3614170.927 177021.645 4952710.357 5512130.041 330422.7314 80296.74901 79237.58257 93386.35034
2-(acetylamino)-4-(methylthio)butanoic acid 6547741.023 144569.2794 145167.6095 7412171.844 7363928.27 139815.9185 17004379.17 139709.8707 151059.6427 33244046.94 32305580.8 132227.3966 19113640.5 21316583.2 64167.073 69209.68976 63131.85422 58765.33109
AminoDHQ 1778632.313 108428.712 100096.4187 1919978.447 2687174.091 97494.28137 637619.9875 104439.7778 104622.6994 1201934.054 1298927.895 94925.01789 2719889.746 2804915.117 30986.00769 42223.8451 42980.34475 38429.4988
6-Acetyl-D-glucose 250590.8897 62833.1794 76881.20927 333416.6136 371280.1902 116567.0925 269470.7394 65608.98047 181692.8336 396500.4583 474913.9921 93179.75838 243477.9041 275751.9792 16146.35446 39270.07502 38534.78253 35273.61881
Lumacaftor 446316.8058 121444.3897 116355.1974 462236.5351 494339.6971 120811.8404 622929.4159 124345.4798 121024.6671 803034.9415 673267.9181 120526.0678 636599.9057 705852.2103 50764.62966 52091.734 51982.80093 51140.51598
"Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate" 1748255.295 214871.3303 207052.369 1708331.979 1612210.627 215644.2408 2727610.199 215250.0003 211595.2574 3798411.83 3172979.082 207589.1535 3495543.017 3372620.799 77183.07782 87412.53235 88628.05691 85099.1163
Leucyltryptophan 669721.7823 64353.72872 57749.03054 354033.8746 272547.198 53101.89814 492075.0985 62109.41503 59135.25941 1025884.842 749316.1332 55673.10716 981324.783 972775.7897 22718.81055 24261.32952 23515.76068 22036.03827
Uracil 613818626.5 26296433.64 22701898.39 841410786 878256317.2 27332435.46 1456396884 29733679.84 27534989.3 2091305911 2075780220 28542511.75 1206868432 1249360947 5328544.117 10830587.77 11798330.13 12830148.82
Gly-Ser 1798613.98 99055.20699 96178.33062 1737043.932 1837270.116 94630.35847 2452720.811 100348.4724 101765.5033 4116077.27 3918020.661 96573.61497 3629048.479 3659388.159 23944.4258 40853.52731 39406.3714 38485.59068
Proclavaminicacid 1036609.771 25112.80004 21698.57835 928925.9337 802915.9163 23111.25898 1632749.496 25243.29164 25407.51473 3024044.935 3247538.705 24541.30166 1482734.15 1654326.659 5769.083291 9971.450968 8867.657581 8273.804964
N5-(L-1-Carboxyethyl)-L-ornithine 5198241.99 73933.93829 72359.3609 2673764.215 2502216.571 74678.63568 7553386.948 75065.03215 73631.55596 11189843.58 11835754.61 71200.48136 9569499.997 9649277.436 22801.29162 30599.32891 30752.88426 29258.93991
Isopentenyladenosine 296170.1382 44284.37288 45293.7973 165567.7427 187750.6891 43824.55429 135204.6325 45092.27856 43293.51516 153550.5722 164699.2244 41514.59355 290472.7087 248068.301 10109.02882 17652.7656 17465.81823 13506.75636
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 1514905.582 163105.1411 77092.55186 1277628.859 1374739.072 65033.76577 78410.66289 200834.7154 71740.45643 1487060.71 1489008.142 119129.483 2160491.28 2082756.28 45690.41047 63361.54398 66908.58152 42279.27021
N-Formyl-L-aspartate 1833815.777 219870.4656 267519.3351 2422421.131 2818846.489 244863.6046 914015.8219 187747.3544 220586.1591 1707540.219 1581715.928 385321.9336 2771537.813 2916386.628 13397.07008 79827.92231 133524.9855 123281.9216
L(+)-Citrulline;2-Amino-5-uredovalerate 11454309.42 234187.5608 232296.3795 10780984.22 10867563.21 225091.6738 16498080.17 245157.127 242586.4552 23269802.95 22403319.85 631833.0203 19653558.09 20038388.15 59435.51701 96885.21269 96432.24547 403258.9337
Xylenesulfonate 12963397 123017.4368 214369.459 9022067.332 6638775.233 197787.9202 21219375.69 218673.1256 268468.1882 18131598.59 14486944.21 260891.388 18908657.92 19363494 638384.5189 249035.1901 182446.0534 173701.6204
2_2'-Iminodipropanoate 1953752.301 245927.1702 183596.1783 1925716.776 1819846.584 157097.5518 1686618.187 138306.3501 129547.9147 2963242.758 2141543.134 120825.9657 2626675.811 2456738.979 34086.38499 50140.84339 56773.36617 81441.63691
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 1157252.485 43702.6079 41280.39972 1099335.63 1137864.492 44482.7445 2172919.977 41070.87773 44869.57209 3346958.837 3055480.318 41939.58592 1894783.074 1885970.867 19569.822 17258.55024 17893.51308 18954.52578
"N,N-Dihydroxy-L-valine" 3611358.058 261873.7212 266943.4277 2860359.693 2594547.075 245484.5911 2975445.701 267360.2977 263575.7667 2933080.117 2833803.939 250998.3913 3746069.834 3756603.739 68226.79183 126987.5962 107365.1081 96118.48393
N-Acetylneuraminicacid(NeuAc) 2176039.141 84718.4085 62340.42342 1481332.315 1962685.383 61596.91462 2338299.896 146080.7366 63100.79241 4014605.399 4982780.984 59484.26227 2848776.235 2835423.533 15754.13194 24981.30764 24312.04928 23366.63442
gamma-L-Glutamylputrescine 1790303.587 86403.66864 83259.52212 1558050.435 979619.6238 91076.49673 1915584.981 87118.92978 86103.51158 3803190.065 3765967.713 81121.50839 3215786.526 3279381.14 28242.24899 35571.79556 36066.44307 34630.37034
N-Acetyl-4-O-acetylneuraminate 1060011.117 236535.2214 234942.5297 1490690.735 1387401.638 218345.1987 806939.6737 227222.9503 233666.8754 982537.9883 944518.9328 226157.7704 1407422.023 1324024.499 70776.3304 93284.32287 88963.27982 89898.44119
[Similar to: D-Glucosamine 6-phosphate; ?Mass: 30.9954 Da] 6796614.33 101131.8994 195307.1606 11739566.8 12217838.32 202973.3823 8718546.456 219856.3956 227514.6351 17081796.91 18355251.17 462291.1812 16387102.54 16837198.56 51817.91745 89904.5261 179173.0676 86416.34337
carglumic acid 2505424.8 68969.14834 65544.72523 3123760.48 3016327.086 71030.89459 4439023.169 71636.26086 71569.80204 9006840.579 9250578.31 67623.94751 6597871.172 6844689.34 16432.46551 28005.10448 28619.03897 27785.32757
Guanine 57149839.33 81439.9775 80332.42845 32249335.22 28541843.54 275404.1629 14024352.85 129729.3435 84957.27304 9871943.675 9514638.63 212056.2679 34961776.82 35064026.3 35581.1837 222078.6794 1014802.286 813724.2701
3-Methylcatechol;3-Methyl-1_2-benzenediol 850782.9386 217010.4167 368317.2755 629139.0708 1020445.951 125645.7491 1643514.257 241509.2099 94859.18623 1302053.474 470629.8525 62097.6668 785808.9587 819756.4786 175333.613 69668.369 109982.3424 124199.4042
Acetylphosphate 2222301.501 334746.3586 128004.4434 1446086.51 1268072.725 217046.5303 1061921.84 169588.6823 199961.388 1190592.761 1183712.708 208674.3409 1091539.829 1303483.197 37510.99702 81198.82133 79359.97052 237024.8136
5-Hydroxy-DL-tryptophan 985063.7948 221523.343 214380.4595 1160755.92 835775.5557 212794.11 520712.0209 227143.1782 229503.8345 2523768.348 2297284.339 204441.8934 1216334.42 1274207.276 87262.344 94327.26787 89409.34454 81212.05483
(3S)-3_6-Diaminohexanoate 109729274.8 2380472.888 370520.6712 83741680.94 83449578.87 2132048.319 119051805.1 2870084.388 772607.9461 152133455.4 147090486.9 4014375.235 151041183.3 153775666.1 103166.7823 373518.9509 116505.5089 1480910.772
N-[(2S)-2-Hydroxypropanoyl]methionine 1651372.002 44720.27181 41602.11701 680644.6222 609712.3519 42659.70699 1583541.407 44954.16748 44027.16167 1082565.706 1008104.612 42533.03271 1972455.473 1851540.608 13694.04689 17491.50676 16874.60288 15448.41971
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 5928069.171 44101.46818 44546.29646 5673305.567 5598330.421 42283.61898 11085536.98 73403.94111 44844.70837 16864342.96 17161035.8 42180.1425 12347978.08 12478709.65 10759.6277 19144.12684 19090.34576 18835.54299
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 448911.2527 51410.10554 51652.89915 268643.4754 669492.9913 52283.49022 293394.4843 52674.32386 54595.53344 211008.8381 363809.4699 51351.0815 476366.4033 481660.3636 12974.33616 23926.2135 21828.59896 18443.50098
Zonisamide 6893916.984 64082.81774 64155.55547 7448665.887 6519726.152 58780.37792 55657323.08 65266.22591 63394.71392 12668018.52 12050819.36 61374.41325 26395830.73 24968495.05 16088.81082 26638.7476 27730.47452 25136.6745
glu-asp 720730.7248 45520.85752 44600.46527 869195.1022 814043.3845 44290.84007 861822.2713 46526.47999 46107.74223 2124995.24 1908920.35 43705.83509 2742356.872 2803912.849 11906.83473 19178.5202 19108.95568 17594.64229
N-Acetyl-beta-D-galactosamine 4081820.523 56087.51282 52978.87379 1416105.45 3228788.977 58059.97394 9876075.488 53014.76668 57918.16555 8550452.766 3312102.621 54136.10531 3755565.163 3802462.057 25383.40303 22385.52484 23209.11524 24585.32158
"(+)-2,7-Dideoxypancratistatin" 680182.8701 224474.9197 221352.6732 5736974.269 3950565.685 222190.1818 879208.2081 231913.1052 228087.9929 1687183.282 2402005.004 218506.706 2190595.386 2180488.99 65381.62169 288359.6623 271630.3999 266337.0101
2-Aminomuconate 214821.3547 77213.42948 66977.49964 10600112.58 10630124.82 91761.48763 3230878.164 181005.376 56399.7091 5898455.119 5707106.956 120021.6399 9441715.961 9642558.526 56346.25234 118569.2775 47126.82307 100433.4468
ser-thr 29378515.06 99393.57763 96926.96792 27557724.73 27200321.49 95478.14297 42971602.77 101549.1584 100504.3895 75693795.19 74634152.95 259234.055 79416262.14 81459430.79 25014.33805 40400.07174 40360.87599 69756.04742
Isoxanthopterin;2-Aminopteridine-4_7-diol 5053693.355 103781.6111 98317.18394 637975.6055 752932.5249 94097.35047 2514345.014 104284.508 107837.5415 431326.4896 429151.4076 94546.10859 2661715.365 2683283.207 28220.75725 42889.93476 43909.80252 39564.39629
1-Deoxy-D-altro-heptulose7-phosphate 102938178.8 155663.811 45939.9135 122901580.4 122783252.8 290889.4362 40577671.49 116292.348 47361.22037 50771410.55 51405041.26 116863.0679 106670375.1 108816298.9 11151.51479 83428.13577 77627.28169 182311.819
3-Phosphonopyruvate 3737862.9 176046.9943 166342.3298 4923637.551 5515136.234 179818.1523 7949788.398 205838.4269 175752.5215 6844484.016 7478859.642 267667.8034 10513344.88 10724858.1 42718.27501 71513.07238 71436.53311 127706.8955
N-glycoloyl-D-mannosaminolactone 2555556.554 107531.5639 103783.1512 3024996.209 4523217.205 116421.5022 1203145.786 115742.0204 116574.4019 2305251.375 1915529.123 104444.7657 3886154.255 4727470.214 60540.50544 66353.26382 62955.36581 56340.61267
1-(4-Hydroxyphenyl)-2-aminoethanol 923837.0313 41988.40801 36466.05557 1392981.097 1271800.645 37143.49634 446001.8941 41594.77531 41865.37484 763692.0659 673726.0436 40438.06739 654260.4137 745682.8615 10724.02725 17969.68822 15980.52705 15024.64514
"8-{[2-Hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" 190459.8785 32825.81762 33574.05407 154232.8667 70378.23396 37201.04036 272126.2951 35967.66747 34532.89136 107356.9519 169912.452 33113.94198 287844.6457 335010.3975 11140.62696 19454.181 19248.15617 14885.0831
Taurine 519980499 1165958.815 1235025.13 505222489.9 506015700.7 1963923.871 542693133.8 2440851.404 1597844.805 535178651.3 603485544.4 1622853.952 515458399.8 508203924.6 394589.1096 1001026.057 2826042.095 3184835.822
1F-beta-D-Fructosylsucrose 9809554.1 113938.1022 109946.4334 6181423.762 5779101.097 107774.5015 2679273.089 115817.2702 119801.0146 3740184.496 3679760.714 111068.6172 5898946.339 6044525.642 27010.66308 48179.16004 56979.00635 44472.72059
10-hydroxydecanoicacid 2660331.818 1126850.644 829959.7323 2203839.031 2298955.441 952286.9133 2068758.789 922494.5011 964410.9964 1785559.806 2529724.093 880415.2187 2759046.441 2680577.329 243527.435 461576.3158 442129.2271 436503.8047
beta-Glycerophosphoricacid 19286739.46 697457.6154 185405.8395 8787707.686 7677172.23 356144.3996 9007756.561 421489.4267 206893.1089 7250075.939 6707725.811 257239.6671 11964854.96 12242612.85 57790.91437 615780.9096 368590.2975 199641.7389
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid" 390228.5032 45027.23411 46404.74307 388601.5687 334000.7863 44267.21852 357312.9756 55472.57877 49057.64993 472588.0266 694212.2579 48712.20803 815791.4874 667933.7801 9978.214489 19045.2837 15943.99074 15271.08085
2-Formylglutarate 8203334.262 1614741.143 609661.9497 9013488.841 8138764.387 741681.2996 9525732.817 614430.0529 578264.2638 8297206.714 8178227.057 1228864.31 10398675.85 10745640.15 1208095.599 553362.8094 790336.3109 219146.4516
Glycylglutamic acid 3312503.452 69991.25428 64911.7031 3505921.931 3302271.434 68908.74629 3913103.327 69591.60938 70927.9571 7131818.912 6700196.635 114862.928 4879453.122 5060486.777 17113.54632 28308.89415 28860.7477 27847.39009
Glucose 1-phosphate 74456214.67 25125539.12 9182701.464 100029891.2 106949895.3 28466698.56 51472040.77 25465705.6 9324429.964 77500621.01 81528257.78 28289574.81 99485973.56 102858110.5 2696558.577 3434893.663 4801279.036 13200176.06
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol"
D-Ribulose 5-phosphate 18852574.77 1799013.447 359594.8786 34998888.44 36277655.88 2177250.581 15431594.75 1288196.835 387480.1548 33391138.06 43910036.9 1861288.447 56298755.46 62573001.23 341238.0469 163897.3729 83918.90417 717012.0555
UDP-N-acetylglucosamine 3089427.575 55562.00702 54400.46708 3810465.123 4022662.911 53386.79167 3943966.424 57300.90124 59033.50992 10365298.89 10552572.91 55378.19995 10400567.65 10787854.28 13537.94583 23850.65411 23783.65112 23466.20584
1-Methylguanine 4033665.207 182413.8876 180410.4048 1672723.957 1463425.591 167807.5717 2062125.496 178578.9599 185553.3798 1262464.757 1140232.204 165899.3186 2542517.208 2418915.101 67625.34593 74118.35079 75076.99368 66310.88347
[Similar to: D-Glucosamine 6-phosphate; ?Mass: 30.8502 Da] 2382915.145 86285.02331 87155.33491 3109932.617 360138.432 83735.95401 1701911.29 89229.90901 91694.54659 2637382.949 2617814.751 86040.95575 4056145.336 4135374.972 21547.30906 37296.80782 37192.03091 36695.62122
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 912236.7072 35710.28449 34095.19445 1177271.721 1082607.584 35137.33258 976080.4582 34505.02838 36864.10915 579489.4322 441568.0521 32591.73233 1288327.049 1326262.821 8946.080272 15922.71567 14639.59696 12069.29003
8-Oxocoformycin 1128537.406 69169.71105 70373.55764 700887.4923 667136.9902 71393.51622 588509.8965 74419.61211 71857.91275 551791.3907 504487.532 68710.96554 809195.2658 849294.942 20997.30026 30895.51709 29342.48252 29956.871
806900 443345.9551 45293.99311 46234.61862 306110.2897 293720.7465 46765.16492 276152.9378 49438.7894 48820.79171 250221.2587 213063.5199 44269.32411 218527.8165 244744.778 12952.33469 19357.3486 18907.02026 18994.90947
[Similar to: UDP-N-acetylglucosamine; ?Mass: -417.0261 Da] 26572354.1 1024610.997 406541.4274 19973452.33 19037153.95 1111170.188 27682537.16 1057326.372 424550.0682 14886262.46 6720556.487 763021.942 13843360.64 14969196.86 114325.9765 181336.4689 180488.6669 733204.2783
L-Tyrosine 3299916.338 77915.31617 75492.52098 3856014.126 4706301.061 61932.04991 5107235.543 64704.40756 108495.8127 10413508.56 8136593.038 59220.91807 6964614.777 6523750.769 25517.39628 34300.17809 39882.34299 32461.14255
Xanthosine 2535122.117 97618.64197 95244.91687 3886533.808 4201357.309 93495.91066 4776325.145 101727.806 99998.53732 7392022.587 7292864.184 89668.79042 5723419.632 5882845.051 36136.91743 39773.23182 40328.58034 36122.19143
Dopamine3-O-sulfate 16158465.84 306700.3619 292502.6071 14028308.85 9550275.46 293884.963 6888318.855 302473.5247 324285.8464 7814794.888 7309970.041 275922.9147 12803707.73 11630958.43 73648.41725 146184.6833 124661.9394 110446.8485
3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]pentaric acid 231838.7257 62668.11253 64451.98251 344153.0518 294242.4471 63701.02882 213634.1187 64018.92427 65144.75974 253152.9202 215346.1149 63718.8152 251257.1977 280363.6044 21717.53711 28793.90033 26954.31614 27748.78646
Uplandicine 20949481.47 2605546.813 2587766.384 22286549.19 15331031.02 1545734.375 18138633.37 2663943.41 2944070.828 2645284.177 17512629.7 4456971.468 18736577.05 20499061.93 32099.92143 1052403.827 723845.2945 1855745.639
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -82.1512 Da]" 2701824.599 105500.0855 93789.60903 2034835.957 2131494.104 107099.6248 1674647.164 103171.4885 103538.5728 1230404.593 1448726.202 100008.6539 1849617.86 1872350.32 30503.9002 43454.23675 40054.676 37113.5696
formyl-isoglutamine 1077488.052 35849.02364 34895.51351 1684714.716 1572207.492 35658.90994 1177805.201 58800.69108 36160.68289 2896319.426 2866185.239 35803.60743 2126187.907 2119309.53 13301.28596 35700.52229 37949.49774 16182.00951
3-Methyl-quinolin-2-ol 3536672.801 125646.0847 118280.1857 6055409.651 2820203.484 113119.259 5740938.836 127852.2078 122218.0355 7936429.886 7213197.707 110930.1072 4591922.569 3997511.781 30217.13251 56508.13874 51522.67016 48657.88756
tolpyrramide 1378237.521 112571.845 112210.6782 1092759.318 1218868.147 109946.2167 1405846.788 108301.4917 112897.4612 693799.8592 727940.3333 106426.9074 653417.5096 565112.2023 27222.66373 43521.01432 44148.35417 42562.37477
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 1411542876 4686919.538 2265276.685 1716890457 1700377688 8627253.385 546592211.5 4169623.334 2514537.674 1013909578 957974657.2 5447782.795 1613948365 1633341136 123913.4197 8696449.579 3016756.947 4657942.105
Lysergic acid diethylamide 1174941.205 61793.04191 62592.11356 983100.8798 791386.3367 61906.76721 627657.206 60723.63645 63300.55371 681603.9347 706629.0456 59672.57454 345031.9687 311853.9642 15306.31233 24271.20064 23620.96631 22702.42537
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -36.0725 Da]" 29014939.23 8659387.899 8438275.418 11856087.04 9926146.563 8115918.821 42150202.63 8565811.507 9399092.003 9820266.013 12547315.15 7608451.427 23466869.13 22635243.15 4257158.208 3578101.731 3890635.699 3726000.609
[Similar to: D-Glucosamine 6-phosphate; ?Mass: 48.9601 Da] 598232.4567 72903.55709 67811.33111 842183.6607 1034030.784 63844.25005 665404.2451 72725.90917 72470.27205 1461457.12 1583906.21 64638.1206 1598957.24 1524030.23 17233.40467 29900.1032 28483.17833 26596.48823
p-Toluenesulfonic acid 4552988.611 36713.64073 36751.09837 8772346.735 7047487.16 33123.93746 2858516.934 35920.3113 54150.25286 3776177.474 2287112.884 34499.04475 5941123.773 5664207.879 8707.22455 54802.08608 62103.50083 65741.61307
12-Hydroxydodecanoicacid 1647525.206 243993.2412 163996.9321 1203131.226 206137.8632 279457.9039 1156055.871 92954.65488 141011.1192 1022479.678 1291353.42 94842.19583 1483544.891 1376999.945 36084.54813 126420.7867 67078.22205 262405.6347
D-Apiitol 2303566.224 419767.9272 406380.5426 2502895.586 2286392.468 381724.1717 1564229.786 401320.8164 397267.3773 2212121.43 2041643.618 386691.8669 2606275.802 2561265.779 99292.5857 201793.5556 178281.4262 144800.9853
meglumine 849808.9038 46480.57568 40872.76081 872181.1764 808014.9978 44040.58929 473921.5845 43213.35615 43154.88261 720161.9446 586778.0122 43599.21823 2385995.593 2385075.047 18820.18757 17335.00641 15461.53291 16373.86406
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -10.9233 Da] 3966086.178 38854.89728 40678.78385 6477469.098 5559239.892 42004.54998 1360513.655 46008.36359 43519.84376 3791135.66 3841063.191 41213.75802 3300711.092 3398228.62 10904.90335 16990.2045 14690.99496 13452.10395
D-myo-Inositol1_2-cyclicphosphate 8786661.616 43304.69846 42230.02349 10153220.49 10248552.99 41598.78625 3979581.476 44111.92651 43658.08949 5403524.28 5673562.072 42734.62891 8259925.876 8343459.378 10502.05471 17217.05705 17210.95822 19070.11364
1-phenylpropane-1_2-dione 1889935.631 59441.86353 56502.1761 1834938.473 1945406.667 58480.2017 2055031.841 59222.20945 58254.42195 3577664.134 3792852.408 56349.67503 2974177.834 3181214.464 22567.89247 29776.84363 24879.44754 22468.61749
"L-Serine, anhydride with 5′-adenylic acid (1:1)" 1105299.429 96792.10476 89930.29693 1763899.165 1812111.692 95972.01159 778015.988 94607.37848 95038.48185 1392128.317 1254851.245 90860.15868 2146423.617 2198718.856 38309.99092 37212.1663 38242.17081 35636.26661
D-Arabitol 6610739.892 300465.0372 190217.5906 6252528.254 5960185.164 150226.5312 6282974.572 369267.9085 148144.5575 7751034.336 7091436.647 317878.1738 7520097.541 7256835.616 42495.40443 83713.3861 74084.5957 71055.46264
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" 18478120.46 50570.38239 50809.21025 21986302.26 13123705.78 51559.71965 61662193.34 51885.5103 53777.9492 30493212.42 24487508.77 50582.08389 35374603.37 32617912.73 12315.5876 21505.94136 21278.18786 17713.26816
2_6-Diaminoheptanedioicacid 7371960.854 88799.58259 89882.12677 8041192.448 7577278.5 85348.66042 8077848.458 89649.06228 90236.00522 17529349.4 16911371.46 85994.94556 15881300.67 16110303.8 22913.90007 36907.76814 36849.03775 33859.70196
L-Phenylalanine 121553484.8 285247.7361 156394.181 134918150.3 125854551.7 249976.6625 129808723.1 485337.6884 211540.7654 255229182.8 241988529.2 273265.765 199174144.5 210612883.3 23095.38631 130260.8045 92694.39784 264120.2107
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate" 396716.5892 105641.9186 102926.8403 1119114.158 1169281.971 119335.7777 213709.0298 115047.904 118189.4317 2173442.756 2384714.92 105499.8824 4765587.707 5083703.736 26012.12808 45445.33708 44479.7733 42870.95877
5-Methylthio-D-ribose 6903611.854 109250879.6 17933820.15 9372268.412 8957119.967 23790400.66 8160002.308 18098382.58 24320064.44 11295655.76 11780798.68 103633946.5 9201034.076 7882911.397 226956.601 7092994.684 6637682.824 6244649.105
Streptamine 4-phosphate 5977053.57 161923.3375 162115.901 9125517.305 9869780.361 157087.8529 2389108.621 171486.2433 169688.0705 7775253.162 7500851.326 155104.7864 19962972.81 20371700.58 41641.32109 67879.0806 67561.72568 63291.25532
2-Ethylhexyl sulfate 2011585.707 49625.37802 50532.01971 1912368.63 1565033.592 45230.55005 1469238.195 50878.79769 52772.51582 1101538.642 1102188.423 45707.1489 2317904.635 2116866.411 13349.22176 22056.52736 23008.55285 18836.42305
"1,2,3,4,7,8-hexachlorobenzofuran" 214280.6206 47576.0682 44252.93693 151995.9817 178444.7548 42826.86334 192368.8755 52603.70198 48300.62813 141334.746 113676.037 43577.50289 98113.36318 93115.835 11538.04169 20018.60015 19069.94615 25245.28252
Fortimicin AP 2400759.509 51358.17817 48511.66155 2148640.621 2064338.144 52111.2249 1131328.628 48110.05481 52559.81104 1756863.956 1715353.095 49127.65173 956135.4576 828601.8758 22075.83182 19468.59059 20184.86348 21381.74396
3-Methyldioxyindole 305417.6925 39712.06415 28550.35238 686392.6477 669912.4862 30484.9958 325054.7504 53336.46564 55771.10826 633618.3758 690196.314 27818.90562 773610.6103 859000.4077 8310.3451 21538.74905 13599.2635 23967.47697
Uridine 173223297.8 445276.1138 441080.5905 169293107.9 181035441.2 412379.1657 274697934.4 448673.5225 472003.7065 370829005.9 365210684.5 421995.7283 295657228.4 303428821.4 139209.4014 212009.7699 183038.6332 164009.1382
Creatine 130494273 144951.1684 57528.42155 140250257.9 135043739.2 416953.9448 73929015.93 175559.7581 90740.26308 98450937.32 94216897.38 96070.29242 126332399.6 130450624 72150.05421 466146.7347 319159.1181 440028.393
Deoxycytidine 1188184.716 61084.07619 64282.58401 1442067.755 1437789.83 65839.06815 753019.1576 61344.00147 63822.94946 1227732.405 1168133.27 61452.77874 1480436.95 1532908.082 17867.44121 25776.25496 24723.47307 27767.40026
4-Amino-2-methyl-5-phosphomethylpyrimidine 645875.0115 45183.19774 46121.52235 653133.2354 646102.8144 44814.27971 420053.2104 48250.58273 47647.43794 515290.8551 551299.0561 43205.35983 606996.3827 578190.9423 12078.45373 18051.32781 17631.38267 17713.34208
1D-chiro-inositol 31331060.23 82088.02001 78937.72585 30651150.29 30665906.93 152739.9595 18660174.6 115385.4995 85772.93925 23047321.43 22243276.05 129395.7954 28020674.43 28686698.51 23700.2199 201784.9678 110794.8877 155035.9563
Artemotil 1049134.818 96207.36118 122293.6583 1527916.199 750916.3674 239898.2534 737873.1435 116050.6792 113172.9231 1327428.24 1969378.216 64879.9759 1377856.126 1199520.512 10182.67797 74495.68039 90583.38869 35706.10622
4-Ethylguaiacol 829463.1701 198664.9721 136047.7028 370289.7573 971665.2743 135751.4346 1550383.455 124557.0472 213066.2062 574508.5226 731121.4963 108071.0833 1013670.891 856724.275 30630.26929 102209.0355 66943.02923 95370.17549
DL-Arginine-6C13 266988826.7 4783681.171 307883.0989 217193848.5 213057356.5 5018282.981 236894247.8 1909658.807 323564.5784 192969391.7 183590783.4 3754793.097 264360605.7 271228939.3 110395.4024 451220.7082 262158.329 2431222.429
1-Deoxy-L-mannitol 4110137.651 160373.9486 160428.4668 4899545.385 4605544.082 150658.2384 4004989.866 165606.4837 167652.4403 3078423.368 2774323.131 146441.6914 4828869.733 4872552.933 58253.21499 70041.62235 65446.35691 59441.91161
OxidizedPhotinusluciferin 378525.6963 52380.4225 51100.59617 356795.1875 363299.8877 50115.94758 304485.2999 51003.21798 51071.2572 578469.525 575224.0009 46888.9411 529586.1543 494624.0871 12310.93173 20215.79982 20409.34348 19770.50539
5-hydroxy-2_4-dioxopentanoate 1112900.984 174859.5376 353337.7351 1625317.418 1172281.383 129046.1292 1083231.682 411478.424 122192.5919 1694975.063 1672108.155 136924.3188 1771346.383 1835557.605 75520.87339 52720.14086 162621.0035 44723.27708
"(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol" 355393.7858 175889.1647 171521.3955 487091.7452 440566.9994 160640.9254 355230.7244 181032.6466 189776.0614 428845.9416 320561.4906 174036.7295 502174.8212 538978.5122 53498.51348 90634.20248 79159.65216 62928.06854
pyrazosulfuron 293481.2582 76753.5887 75118.96097 520114.9588 551317.7893 75419.60054 118851.7754 76758.10228 75292.29445 688841.4776 628517.8571 72806.38767 592463.5951 543645.5177 22380.92916 30035.20258 30185.927 28719.52486
Pantothenicacid(VitaminB5) 13169185.17 59150.83099 55261.99145 14327911.52 13718737.83 62539.38981 20176643 57649.45182 57571.44428 26860893.11 24392452.1 59335.68542 23056511.8 21780687.28 25618.938 24892.24922 23338.91438 22807.22032
4-Coumarylalcohol 5483808.42 1068881.317 1005944.453 3148395.69 3433522.251 933805.3541 6675916.157 903446.7596 930347.1195 3610430.044 4398903.782 1021151.088 5838452.334 5430792.788 36018.54141 428930.051 442690.1756 433537.1504
Metanephrine 1025262.021 116736.4436 36688.64843 839734.6675 742559.2103 39958.75231 812304.0245 60673.43702 56865.14887 744389.0446 625923.7401 37811.67224 728978.4626 743590.115 9406.572251 17021.8674 16966.10727 14864.45784
NP-021698 3029064.303 55451.18189 55364.44255 8208681.857 11183050.08 54143.73824 1779547.133 57008.13871 58551.84703 6772497.584 6501402.289 50675.54033 7813969.918 8332046.178 25952.73294 25220.66993 25527.44795 21485.27949
his-asp 5442981.196 43561.15221 43699.23986 4934402.612 5130270.066 43094.9921 2826184.031 46089.42126 45513.29154 3790874.828 3514288.449 42356.29523 3891813.398 3927990.406 11896.96825 17780.09657 18195.64794 17560.05461
1-Methyladenine 2602740.482 70407.82305 63835.72396 2751586.216 2519350.736 63903.78626 2751371.187 65932.14225 66706.71035 4446135.968 4203263.717 64036.35035 3371226.898 3490692.691 24989.75449 27437.69054 27549.37293 24879.82586
2_4_6/3_5-Pentahydroxycyclohexanone 8400878.079 617820.7494 540434.7148 7268727.733 7295106.071 657804.7389 7043605.34 586565.8795 2106753.128 6271924.815 5613015.259 591138.0063 7275793.017 7723029.563 47262.63432 151817.0154 286200.4917 387186.3878
4-methylthioanisole 33980112.17 293181.2306 279609.3027 30715562.45 23459373.75 280930.7253 17157404.19 278557.7201 298645.3976 22600801.33 20566178.05 263760.4311 28950533.67 27495889.5 68608.83699 136181.6245 116131.6291 102889.242
D-(+)-Tryptophan 33662899.63 100014.6498 86656.46025 34236221.95 33696201.39 84238.10855 43637386.91 86658.39581 98732.39712 70470526.53 66476154.58 80775.1321 59386806.7 59917984.33 30549.10909 39347.67593 40735.43856 33380.21638
sn-glycero-3-Phosphoethanolamine 54270262.66 691233.2254 252288.0541 74856016.3 71466604.33 1017178.949 37356543.37 745408.4673 368066.3461 49413718.61 47678574.62 652917.5876 74211555.94 75845919.38 19621.73557 698416.5564 411638.068 545245.1982
D-Arginine 47759967.15 304083.2015 298215.3213 41099225.62 40073379.59 663778.0875 47246338.13 321456.0795 313404.3897 65815795.21 62867596.5 794490.663 59268938.88 61694910.1 104942.1227 124718.7421 125007.6616 187919.8412
"[Similar to: ?,?-Trehalose; ?Mass: 60.0963 Da]" 423103.6863 54305.74582 51623.8545 159395.4501 131058.054 55756.63497 160762.7081 56029.6365 55559.96202 247060.0751 291939.8355 55111.51843 418720.207 402400.9034 16900.70952 20986.94462 20390.08682 20331.23061
?-Aminobutyric acid (GABA) 26552046.89 2983799.784 2293932.789 34781175.97 33985604.6 2068965.944 23165221.88 3834220.444 3063344.122 35952875.28 36587906.23 2245605.662 36484692.76 36511653.21 31687.06491 3750554.054 3083609.098 4021752.308
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 2662109.712 147712.7961 141522.8121 2209979.982 1964677.862 141567.9874 2139519.477 148210.8687 144252.6988 1755334.245 1603244.242 143658.4043 2247760.502 2215681.281 56931.10525 58419.41547 58297.2501 57352.6512
leu-phe 59472342.55 68651.60683 63989.76294 56568585.12 61545428.25 59912.29015 33463917.36 69439.26873 66419.23981 35538108.96 35365721.04 62243.37883 61810810.93 63909919.24 25218.49142 26930.72902 26103.12753 23546.49118
alpha-L-Arabinose 23661099.66 247397.1742 240668.2316 29990557.16 28968345.29 229164.3924 14962093.36 240905.876 253153.5935 22376791.31 21947449.13 223745.0136 29260377.47 30444560.6 89457.73374 100895.8698 102190.4273 89416.47573
Pyrophosphate 2098710.293 89170.53095 86039.04999 9909484.081 12328019.49 85521.04021 5620951.236 91340.43217 90155.32199 9092952.354 13632083.52 83155.87993 21904139.29 24070765.47 1837039.269 36347.99124 37385.04769 35331.71029
3-Pyridylacetic acid 449809905.1 4827713.857 4177199.905 415300235.3 315867872.8 4712962.895 239480641.7 4941387.252 4723533.161 302595781.6 276434948.7 4531828.348 387463829.6 368393468.2 916431.0737 2089063.479 2008663.986 2098753.517
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 1592731.906 52014.69956 49442.32129 1194047.256 1215567.257 49717.2062 734419.8592 51253.85268 50416.28112 1292481.985 1211605.121 48767.81818 1756057.317 1860165.107 20139.79526 21041.61356 22202.64831 20051.20135
1_3_7-Trimethyluricacid 17165501 82081.12249 78480.15745 10761007.61 10886328.25 78848.31666 17394543.49 77940.01236 78043.98575 19812408.7 21950232.2 72971.52752 15963199.87 15696947.84 20738.12418 32586.38199 33056.10303 31868.60013
(+)-exo-5-Hydroxycamphor 1390963.527 105379.6849 177844.4495 1551276.868 1307630.458 171703.6691 1210574.357 199792.1366 116930.0245 1517342.514 1513656.526 228760.3022 1527406.285 1432431.514 17962.86002 65139.21863 133984.0919 101115.0326
[Similar to: 19(R)-Hydroxy prostaglandin F1?; ?Mass: -160.3334 Da] 10302874.97 94246.53917 91805.99483 11819112.78 17947842.68 88171.61178 6508583.263 97083.99249 96455.01583 14448584.62 7298114.531 90613.91297 21936582.71 22882414.48 222543.6258 40175.8772 41464.6386 38676.58899
2-(beta-D-Glucosyl)-sn-glycerol 6766509.924 134256.0353 134811.6819 4878113.475 4808277.658 133030.474 3710352.165 131462.0739 142141.8101 4782849.739 4253653.17 124421.3289 6616998.601 7126404.277 55117.43683 60917.92615 75148.0874 51724.86847
Caffeine 6766404.543 132659.8164 133208.8567 4878022.117 4808220.726 131449.4162 3710294.38 129899.388 140452.1745 4782755.944 4253549.704 122942.3361 6616998.601 7126404.277 53662.33973 60195.38509 70718.36401 51111.36529
2-Carboxy-cis_cis-muconate 18696449.74 192166.2023 41760.56418 20666361.22 17249527.89 370096.7072 15623967.02 101109.3885 48234.37684 110299045.3 19128437.04 397606.1408 22180241.62 23602476.03 12096.49824 33896.36868 43296.43659 277802.1974
Fumaric acid 62715293.68 1994809.237 1568220.417 77602593.78 78776683.31 4711260.555 65582308.19 2306141.139 2065915.309 99624441.24 100457558.3 3826535.114 84861450.33 84572154.3 927745.8864 1296316.799 1262317.899 642402.7747
5'-dehydroadenosine 2244230.57 45294.61601 45438.19869 1919181.914 1967859.561 43998.42271 1439430.572 47445.67011 46852.58693 1608340.66 1604132.624 43602.69137 1580147.986 1458683.698 11770.79997 17591.53725 18002.68166 17373.82885
Anserine 6659263.921 79008.30856 76102.5439 7541345.987 7665942.081 85865.00643 6663963.661 84449.40615 82026.76425 12052200.8 11829055.23 77508.11668 11341807.36 11815646.34 27150.94151 34345.24316 34444.66311 34040.67473
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid 904761.3621 38248.273 35050.34332 652049.3589 438770.0359 40522.94046 733363.9415 42754.73796 43859.95043 591459.65 746572.7876 40426.64834 627271.4912 748093.3042 12107.64791 20828.76842 20599.1829 18241.0491
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 1341027.778 65619.97981 64318.03294 1467257.353 1154247.621 65359.44144 1603153.183 71927.58534 71125.3848 1533743.261 1410338.949 64391.77456 1579079.743 1618854.061 19537.61184 27934.77965 29813.435 25877.16812
DL-Phenylalanine-6C13 1497983721 2101924.692 525438.161 1196960975 1141903251 4852091.279 1025309027 1359267.344 949225.0991 1141021843 1097867242 1771752.008 1475347627 1555716332 44398.72052 140673.9279 423534.7566 2248691.214
2-Sulfosuccinic acid 1594808.759 48825.3206 47110.67833 2218303.133 2168321.057 47707.43864 1252151.789 50521.99717 48835.66252 1759345.837 1723615 45390.13305 2058846.968 2209095.935 13005.29051 22150.51593 20979.66054 19850.84454
N-Undecanoylglycine 14086460.62 207211.7387 131574.8863 14294228.62 13935083.31 55171.0216 12485018.13 94399.14276 83130.99141 11808869.87 13979078.68 106497.3547 16303333.43 16497134.41 90429.07946 161853.3085 299687.6791 189584.2476
Taurolidine 791257.2235 44516.60364 44932.1796 777052.7182 1376755.626 51269.15357 1023332.948 50033.24075 53104.85738 618353.8921 643107.2029 47699.62944 2247666.933 2533779.87 18513.82645 25161.05084 25444.15698 23318.58324
5-Phosphonooxy-L-lysine 52721472.97 2439727.459 588211.6557 65402428.68 67049005.25 4146442.809 46166376.34 2641524.032 598882.3803 87071277.95 87673208.15 4809115.829 90995394.28 91685200.16 199435.1495 298966.5371 244127.0965 1730339.904
[Similar to: NP-019848; ?Mass: -313.2864 Da] 1617934.057 224862.7524 218825.4461 1665746.431 1655998.079 243739.8458 1663163.866 235010.9345 234649.9729 1364172.458 1407586.66 218625.446 1141763.896 1271923.508 97509.66752 98520.88809 99150.60263 96698.64142
N8ONU3L3PG 3780733.537 35608.0497 30924.84761 2014294.362 974521.7547 30363.15213 3006731.539 34568.9375 34793.82965 1695464.383 2438905.535 33607.61091 2862466.924 2853813.65 8370.039396 14025.23463 12472.70619 10627.45343
Reproterol 1222419.747 143056.2159 132711.6798 1351000.131 1123764.273 153844.4138 1150837.804 140405.4335 140701.3725 1179970.672 1012802.87 140254.4991 994590.4608 1061606.65 61241.32044 64311.22398 57087.97525 62681.47232
Guanosine 27107047.41 91048.54524 87233.1071 33423477.95 33701722.67 96802.26574 18517316.71 92713.55452 89367.26539 26454053.04 25791058.52 88999.08877 32980753.87 32479231.89 36445.91243 36987.40127 36471.82754 38246.32633
Inosine 857567680.5 245717.243 185358.841 986190240.3 1021563672 1250851.482 660397417.3 256697.515 235531.5693 935740282.7 916271995.6 403853.6033 1023750579 1067986772 80950.19692 884579.6074 847235.1881 1406781.304
N-Acetylneuraminic acid 96255365.59 15793483.99 2705190.724 143329696.6 130815419.9 23575073.67 84906356.15 13848174.96 3061839.789 115923722.5 131884381.6 23189791.87 137172484.5 138610901.9 358447.6487 4518655.055 3297529.382 11297444.87
L-Glutamic acid 644519118.3 16717330.43 8425111.09 830743333.5 827415993.1 19106514.18 497677246 17918737.51 10288977.56 872001408.1 854009545.9 20611422.92 849626900.7 869693223.2 1084049.23 5632857.999 6541794.551 7832841.69
Methionylleucine 24234140.97 371352.7744 362312.3805 19393380.33 18074050.07 382886.0377 23287650.1 385613.9814 375955.2928 15281267.07 14090645.66 359027.1296 18503971.16 19072831.4 129601.8295 154025.6356 157497.7925 151489.4489
[Similar to: NP-021171; ?Mass: -311.1674 Da] 1145497.701 336616.5296 121524.0782 804395.8378 740277.3532 383733.5323 1367357.454 134883.7601 127190.6228 1687794.464 1682303.628 123452.7972 1590707.037 1656603.94 52931.44851 126861.0978 138080.1352 168061.6242
5'-S-Ethyl-5'-thioadenosine 1038436.958 40169.67026 40094.99822 1071081.436 1077205.741 39108.86459 663042.6188 39186.73532 40763.84339 1083199.805 1102430.268 39644.96928 1257358.76 1200819.516 13276.59115 16355.42323 15809.13211 15904.23239
C1'-C9-Glycosylated UWM6 2727426.772 201775.2114 191503.8875 2684745.2 2520234.869 212211.8577 2917683.51 209650.5034 206939.6621 2177604.032 2139325.073 187864.9666 1488385.521 1598768.008 83574.61177 84372.76592 81909.94038 82234.62195
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 1070004.831 34211.26256 31350.86643 444179.5118 443451.2223 35143.14688 863408.2045 37613.95073 38586.27354 470156.7585 539678.938 35565.78829 1054619.003 1121629.761 9554.088306 16435.88368 16254.71883 14393.92647
Secnidazole 8295829.794 100329.9695 100008.0786 7485369.252 8494168.251 100082.766 8769448.931 97648.50707 101792.3979 5753340.119 7091924.549 91273.72346 8310530.232 8391012.313 40489.74455 40249.52678 40829.70931 39362.94844
4-carboxy-2-hydroxy-cis_cis-muconate 981890.8346 69357.18042 60235.2629 15323663.96 1302617.527 62207.28569 1083609.142 67926.41735 68368.32037 1464272.758 16365316.47 66037.45356 1890890.279 2009383.84 16502.4626 28587.70703 26537.89973 24589.29361
4-(beta-Acetylaminoethyl)imidazole 5784253.076 68892.16135 71423.80005 7645288.004 7685917.392 68726.00183 4582196.801 68709.89121 69350.35715 7019512.704 6825906.458 69593.4341 7244723.857 7462474.762 22656.78068 30039.1836 28319.46611 28948.87047
6-Pyruvoyltetrahydropterin 1532938.52 68470.14775 65712.94655 927867.8192 835983.7089 65005.70672 1322798.831 66737.76024 69695.53924 844914.9335 804901.3089 63508.11353 1362748.365 1354779.94 16974.76425 27474.89602 28128.21389 25344.5868
5836 340196.0453 68845.29787 68737.60682 266410.9468 344597.7924 67605.07385 473188.7257 70997.74435 72920.27351 229050.2531 241717.4677 63405.7594 245363.9786 256723.8675 30311.45584 28820.02593 29170.58563 26428.02869
2-Phosphoglycolate 5833179.18 404503.9236 349925.7501 13151052.5 17010599.86 279185.5708 3079496.89 197516.2083 194209.5118 16743291.14 23023438.63 797807.1439 19338210.08 21710516.36 41227.08949 69600.97232 160340.3256 88045.45856
Aniracetam 24979706.24 64478.08665 59234.72079 59783268.95 49201308.01 64020.66108 72863792.9 69543.25073 146652.7829 30650364.47 23595421.8 60338.73323 41461138.41 36143930.86 14842.89832 27934.82846 52801.22115 24054.05261
L-Carnitinamide 3027641.849 214403.6327 205986.5799 4026583.305 3973724.772 219952.6036 1642038.836 212118.8461 211883.5327 4992149.862 4831380.929 203000.2423 4833770.141 4980242.167 82670.44239 84152.09551 86884.64699 85770.34223
"[Similar to: ?,?-Trehalose; ?Mass: 90.0328 Da]" 9271194.469 306151.2138 176517.4761 7764876.614 7795729.512 347072.2605 8639161.231 367215.6966 271398.6088 6784835.108 6697289.496 364223.5477 6212359.053 6385138.403 66774.67738 77599.33659 237524.9581 161304.2326
Adenosine 50978588.48 372889.7263 347465.3694 60083332.18 64793509.05 333444.9038 37424938.85 367367.069 367614.1267 57348440.49 56060574.05 339903.3808 60982923.79 61467390.73 101370.599 169675.9197 155975.6687 126517.0719
1_2_3_5-Tetrahydroxybenzene 16398770.1 333362.0439 315075.9481 14497639.35 15045261.09 303941.1256 16344317.47 331975.4151 338384.611 15555911.5 17601998.87 308705.769 15627058.63 16475830.93 713019.9865 155227.364 138601.9655 124230.937
prohydrojasmon 668075.4476 30307.84184 34342.29032 683670.0469 497572.842 62712.07648 525538.0511 30956.23567 32197.8865 1017019.082 717421.0808 30284.46082 594037.422 600484.3427 7646.581236 14101.20202 12864.94763 10869.89938
Zalcitabine 53247949.64 74179.0484 72599.25088 115600554 116820056.1 183758.2773 36871404.18 107798.0427 73875.66359 133770996.5 130790231.8 79427.99966 108339253.9 108662380.3 42446.43327 355223.8924 250673.3842 234525.8849
4-chloro-1H-indazol-3-amine 22364000.77 150491.5935 143235.5753 57690222.18 60391899.38 136809.711 19619575.09 148082.6821 150757.1449 75379024.73 75991081.95 140134.036 61833325.28 67483166.86 57627.58303 63121.76709 90393.45442 101609.0636
D-(-)-Glutamine 551349305.4 7579323.244 4768679.904 612879929.9 607357930.1 9175345.527 453610901.3 7120266.956 5338809.426 716021672.9 694548686.5 5711625.376 667633060.3 684727905 140702.414 2393967.729 2053917.756 1493385.099
2-methoxyacetaminophen sulfate 4662477.924 44560.10203 50960.73147 4819253.842 4210079.622 45723.57534 4282687.349 48829.26464 49781.81301 4287254.574 3725365.606 42615.92122 5876995.495 5627771.013 12314.666 19944.78936 21225.40538 19240.06406
Uridine 5'-diphosphogalactose 3421770.71 73068.40985 67964.66911 4238263.908 4305303.818 70572.15549 2258872.695 74793.32034 78845.18391 4381836.763 4337248.1 66475.61667 4755245.692 4832743.011 17832.87887 30940.19603 29700.41326 28652.29731
clazolam 1565990.475 65949.19705 63055.95258 1664494.37 1430825.362 62193.74534 1478582.463 63133.28015 63217.50109 1435131.596 1592253.122 58040.50747 1308562.672 1218774.053 15357.48227 25218.54511 25582.06142 24663.05496
Butylparaben 1543539.446 142960.8074 1372518.897 719948.5581 1376034.091 140517.4416 266179.3059 251160.6183 775799.7227 1225291.332 1557567.38 477848.2374 2050869.084 1981015.16 341102.0704 78983.79963 78863.57115 88950.59188
L-serine phosphoethanolamine 52325595.92 1498038.368 213007.585 63949858.62 65334322.78 1886637.666 40388503.23 1378973.777 219303.5296 79680073.02 79197803.27 2183665.149 86469173.02 87702147.1 165831.4558 124956.4878 89304.35449 881817.4229
N-Acetyl-L-histidine 985411238.8 766196.2396 555588.8916 1246944523 1250495071 3591016.688 753768743.8 2258848.339 995033.3118 1173799073 1088763346 1551459.26 1158169405 1212875691 311047.0955 5067763.675 2298164.343 3073485.022
2-Naphthalenesulfonic acid 15145029.03 125748.6809 303003.5817 10182151.04 7447299.958 150422.8974 16559005.41 186181.2024 279193.9596 10530687.27 8343914.58 107874.9073 13644275.8 12433048.69 22279.07298 809488.8487 460927.8936 568379.4802
Dhurrin 83743272.73 65347.70595 62480.84939 81541033.37 76129052.02 62773.95405 78413468.95 63192.80741 63277.10776 66274558.31 77154643.06 58095.23284 67205907.97 64674654.76 16869.67455 27701.71836 28101.02872 27091.53123
Cholinesulfate 838046.6629 45663.90617 43132.99342 750169.4263 658101.3347 46366.11298 665880.8559 42792.49103 46750.41946 882208.8225 847046.2205 43697.61382 892003.3398 852817.9513 19673.1276 17349.65505 17987.96974 19054.58334
[Similar to: D-Glucosamine 6-phosphate; ?Mass: -11.0698 Da] 3562802.791 149999.5268 139522.2399 4707181.571 4851008.257 151695.9401 1752519.649 155718.0461 165103.0159 6960883.714 6882032.892 139599.8291 4787489.747 5215095.728 37137.21058 64433.3752 61851.51088 59668.79529
1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid 1032153.542 300314.168 308465.5083 63535800.62 56617164.55 305334.9928 840690.8387 329337.327 324431.1983 67660228.72 66128003.51 296585.9877 35876189.43 34394735.98 75332.91061 147787.8347 134123.0612 115258.4824
Xanthine 589008047.7 156818.1285 155839.5966 716202652.6 691387738.2 602277.8098 695113293.8 212608.943 162164.7823 1031486401 966250106.3 254969.676 960797535.2 978103189.3 61266.0437 349932.5437 574349.5518 824398.9879
geranyl phosphate 1969995.156 166749.3494 154691.5395 1664600.874 1641261.414 169619.1721 2045633.439 161254.7876 161594.6718 1795033.835 1666226.207 161081.4404 2081112.72 2006894.351 66797.72134 70146.15603 62267.54478 68368.53764
(4S)-4_6-Dihydroxy-2_5-dioxohexanoate 1858347.725 526814.2356 420621.8634 1829367.944 1954021.471 273313.714 1562107.174 821899.0205 285836.6463 1952068.709 2279371.636 261643.9999 2529627.424 2558021.461 112016.5648 111899.0597 213968.2948 299161.0022
S-Lactoylglutathione 3615913.533 123141.9449 120085.9817 4026729.619 4463358.306 120457.6944 2583717.572 127050.5424 129198.7292 5153024.716 4847057.532 123083.6694 6211878.981 6496810.86 31101.59656 50231.46043 51141.93952 48689.09772
Adenine 187218089.3 41376657.6 37408806.25 244578994.6 210299373.2 45567644.8 114785537.9 47668165.66 43343566.14 296183424.3 246870552.6 41389978.24 272926197.1 277807987.7 2367831.851 18113637.95 24475269.08 14714125.62
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 2006365.771 52500.31383 53697.0136 3509830.132 3188318.608 53049.60341 1703992.046 54080.33306 51923.0297 3936030.352 4100760.066 49789.52312 4586030.788 4299286.177 12418.22871 21685.17713 21455.52548 16592.09728
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 405292.5526 74890.58353 73295.63238 868375.9752 902845.7328 74162.82396 294418.0037 75216.41392 73780.04687 1033384.351 993721.4652 71344.06959 897390.0427 850750.8942 22032.79476 29568.00628 29716.38619 28272.79388
Treosulfan 2836831.431 97468.00862 92071.91849 2517415.558 2564337.816 97621.12118 2973677.129 98829.85268 104094.4104 2589533.563 2452486.132 92218.76638 2116080.197 2438782.496 38086.34066 148749.6337 77018.76863 59014.6343
Ala-Tyr(Alanyltyrosine) 2832191.404 49380.43342 46643.53291 2185830.308 2173163.966 49416.37984 2195284.467 45668.76974 49892.72862 2723154.871 2722825.597 46634.72997 3214065.223 3062559.471 21982.95881 19386.68625 20099.94577 21291.79097
Acamprosate 1953950.081 27856.52171 27884.94274 1926448.724 1662516.731 25280.20399 2035977.434 27173.80372 29311.07689 1872908.896 1364112.185 26098.61208 2422218.361 2431495.711 7296.288405 30579.99525 28175.22192 28509.64091
8-Hydroxyclomipramine 14070024.59 161131.3045 149479.741 14249958.1 12336268.11 171291.7351 14984957.89 157154.5377 157485.7796 12708298.77 12058003.64 156985.5982 11175702.15 11967148.86 71099.12305 74663.1783 72483.77384 72771.09117
MFCD00153469 2992496.449 41665.42022 39780.99374 2472380.387 1876226.148 40488.00427 1972302.058 42327.6716 42719.37664 2558171.418 2328952.546 38831.86972 2843509.089 2826634.286 56881.78148 35048.72133 16752.71134 18963.87715
L-Threonicacid 12671248.8 314884.8798 207861.8159 15037749.22 15039376 140523.5113 11145421.75 154397.4131 214115.2291 14463598.14 14486115.72 385153.1289 15118628.98 16595440.29 898169.9555 62231.10963 159340.2167 56644.2672
4-Acetamidobenzoic acid 49543932.5 490288.1216 478113.0377 23833795.99 24518294 439387.2703 39850706.93 502177.5964 524608.7981 27319620.71 26313401.07 443197.4707 43656975.23 45363671.4 135450.1808 248426.9555 208622.3751 171644.3134
DL-?-Leucine 83938108.02 2383129.825 1671967.697 53120500.48 57796402.93 12087622.01 95082543.09 3379166.016 2801884.59 52600760.09 119380346 2398480.313 109242578 105528392.6 55084.7893 1061726.056 1795451.404 1029354.317
D-Threitol 1533393.386 137642.1485 134896.6734 1304812.918 1269916.4 137342.9874 1084522.474 140463.3974 146729.706 1431215.266 1481814.054 128897.1282 1559257.468 1662530.91 56065.89279 62399.96158 56847.92614 54190.45776
Allopurinol 3529127211 790741.6959 495744.937 3492893916 3859331120 3020902.387 3572012692 908495.0011 753009.9785 4816959578 4644929793 893282.7176 4593375480 4648835607 1344794.819 3137619.66 2485949.166 4549125.898
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 2499941.825 40949.88957 41079.69959 5305179.739 5341126.601 40574.00733 3201998.854 43362.02237 42819.98585 4735489.19 4662547.17 39849.80872 5606822.9 5701867.113 11265.97227 16837.06898 17230.58017 16628.69768
Metaraminol 71254400.39 1087605.579 1159148.621 60831405.84 59336470.51 1041823.557 74511896.89 1159257.527 1147923.83 60415399.1 57390889.15 1048394.542 84216337.54 85559514.74 287111.7634 564901.313 468880.1405 415231.4622
p-cresolsulfatepotassium;p-Cresolsulfate 815702.1403 43041.49958 45718.92094 1419004.002 1111197.251 40862.39342 622789.3179 46131.17143 52058.23859 1577393.579 1109587.858 41573.39549 1315826.718 1286786.913 11061.83069 19391.93827 17504.56435 15731.20357
Fludorex 38040280.36 180635.3744 168997.6153 35128824.37 33965381.79 188211.3101 40362324.34 177674.526 178049.0188 36030957.14 34703440.98 177483.5277 41074698.41 40873078.56 77772.81759 79364.97066 70450.9291 77353.73242
Cuauhtemone 1050423.592 96730.75376 122958.967 945188.962 752588.9064 240287.8295 737650.4703 140434.0673 113494.7027 1335253.568 1983755.063 66685.22749 1377856.126 1199520.512 15913.51247 74495.68039 27494.48251 35706.10622
O-Phosphorylethanolamine 425253.5139 69146.94416 57395.00216 500133.0078 379850.7659 66288.75234 392456.6851 65754.61752 58631.28085 436494.2969 360052.0064 88700.74825 349771.9383 375959.8988 15784.69358 24227.18193 24762.0665 40715.78193
metabolite_name
"3,4-DHPEA-EA" 378.13114 377.12386 4.895 226797.6747
MFCD00037215 218.09034 217.08306 7.349 1009436.931
Lasmiditan 377.1337 422.13249 0.834 197176.1273
leu-gln 259.15387 258.1466 5.847 1266585.061
gln-asn 260.11271 259.10543 7.323 3782365.378
D-Ala-D-Ala 160.084545 189.087845 5.502 2793349.802
Leucylasparagine 245.138035 244.130735 5.8735 959394.252
6-Acetamido-3-aminohexanoate 188.11585 187.10858 5.853 2022472.304
Aspartyl-Phenylalanine 280.10664 279.09936 6.448 3286204.414
[Similar to: D-Glucosamine 6-phosphate; ?Mass: -10.9445 Da] 248.10122 247.09402 7.632 1605806.231
hexobarbital 236.1164 235.10912 4.532 2453083.881
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid 343.24811 378.21756 3.91 340727.8367
N5-Ethyl-L-glutamine 174.10016 173.09274 6.353666667 1381778.457
lys-leu 259.19014 258.18286 7.644 431026.8947
omoconazole 422.03554 421.02826 6.789 619734.7863
Octanoyl-glycerone 3-phosphate 296.10156 295.09429 6.906 2550975.429
N~6~-(5-Oxo-D-isoleucyl)-L-lysine
Lysylvaline 245.17439 244.16712 8.036 1233820.027
Ambrette musk 268.10669 267.09941 5.78 723745.179
leucyl-4-hydroxyproline 244.14276 243.13544 3.392 1531641.703
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 262.13579 261.12851 4.252 3911187.477
Azanidazole 246.08563 245.07835 6.435 899769.2399
glycyclamide 296.12023 295.1129 3.916 1820879.22
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 219.08563 218.07835 7.351 3522984.855
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 264.14806 263.14077 3.966 1198587.504
MFCD00025555 202.13164 201.12437 5.21 2898133.125
Vorinostat 264.14813 263.14085 4.172 2629709.376
Ro 20-1724 278.16377 277.15647 3.687 3186961.782
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 192.02699 191.01955 5.309 3259793.72
Ggamma-L-Glutamyl-L-glutamicacid 276.0966 275.08933 7.968 4340213.868
Gly-DL-Phe 222.10057 221.09329 4.67 2579939.193
imiquimod 240.13648 239.1292 0.693 11128940.61
Glycylglycylglycine 189.07473 188.06744 7.385 4106406.692
ser-gln 233.10142 232.09411 7.177 5118891.995
N2-(D-1-Carboxyethyl)-L-lysine 218.12676 217.11948 5.8005 3968051.372
HEPES 238.09905 237.09177 4.481 4138308.825
D-Mannose 6-phosphate 260.0303633 259.0230867 7.808 33976129.76
Gly-Lys 203.12691 202.11964 8.775 4447898.771
L-gamma-Glutamyl-L-leucine 260.1378467 259.13055 5.862666667 10825280.24
1-(3_4-dimethoxylphenyl)ethane-1_2-diol 198.08916 197.08179 0.757 2802359.631
N-(6-Aminohexanoyl)-6-aminohexanoate 244.17913 243.17183 4.077 7539353.438
EDDA 176.07932 175.07204 6.836 2386838.606
L-gamma-Glutamyl-L-valine 246.121985 245.11471 6.9545 24722843.38
Val-Met 248.11988 247.11261 4.593 2361538.094
Glycylglutamine 203.0906 202.08325 7.174 5251638.316
Methylsuccinic acid 141.046635 158.02792 5.5385 118972607
Leu-Val 230.16328 229.15599 4.426 11016414.31
gamma-Glutamyl-gamma-aminobutyraye 232.106165 231.09889 6.253 13202545.35
alpha-Asp-ala 204.07451 203.06723 7.658 3368473.05
7-deoxyloganetin 212.10483 211.09754 0.701 3508083.165
(R)-2-Hydroxyglutarate 148.03646 147.02923 6.599 32223413.6
glu-ser 234.08545 233.07817 7.77 3580277.872
L-Glutathione oxidized 612.15374 305.06957 8.849 16545408.74
Marimastat 331.21168 330.2044 4.45 598699.5186
Pantothenol 205.13139 204.12406 0.961 539050.7658
5-L-Glutamyl-taurine 254.05781 253.05054 6.86 4570282.368
MFCD02728197 280.14306 279.13578 4.542 1145020.883
2'-Deoxyinosine 252.08642 251.07912 3.077 3395131.062
Ser-Ser 192.07442 191.06714 7.186 17418752.6
Tilnoprofen arbamel 354.15758 377.1347533 6.411333333 530091.0679
2-coumarate 164.04677 163.03949 0.884 16897157.06
ser-asp 220.06965 219.06237 7.842 5082039.471
"1,3-Nonanediol acetate" 202.15679 201.14951 0.832 1704855.898
Acetyl-L-carnitine 203.11565 202.10837 3.064 3957316.378
theodrenaline 375.15404 374.14676 0.849 397677.3912
"N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysine"
Glycyl-L-leucine 188.11583 187.10855 5.274 9293731.12
Urocanic acid 138.04217 137.03489 1.555 31453315.94
threonylphenylalanine 266.12737 265.12009 4.605 7586788.631
Oroticacid(vitaminB13) 156.01651 155.00923 4.839 6679495.663
Gly-His 212.09096 211.08369 8.347 8116046.065
Dinoseb 240.07496 239.06769 0.555 4432763.565
Dodecanedioicacid 230.15204 229.14476 2.167 13457754.65
D-(-)-Fructose 180.06312 179.05574 5.519 11637432.05
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 243.08592 242.07856 4.596 2664945.275
[Similar to: ?-D-Glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-?-D-glucopyranosyl ?-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-D-glucopyranoside; ?Mass: -428.2215 Da] 402.08412 401.07685 6.41 467854.4698
1_3_5-trimethoxybenzene 168.07817 167.0709 0.828 912242.7373
mebutamate 232.14256 231.13528 5.149 8478831.26
Prebetanin 630.09879 629.09152 4.089 865586.2483
D-Methionine 149.05039 148.04312 5.302 9056483.724
Gly-thr 176.07931 175.07203 6.981 19082761.62
N-Acetyl-1-aspartylglutamic acid 304.09147 303.0842 7.364 26638163.11
2-Dehydro-D-gluconate 194.04249 193.03521 6.973 13138826.68
[Similar to: UDP-N-acetylglucosamine; ?Mass: -417.1119 Da] 189.9697 188.96237 6.812 79016519.73
Pemirolast 228.07507 227.06753 1.634 16373051.02
MFCD00020424 312.148275 311.141 3.398 11324867.16
4-Nitroacetophenone 165.0421 164.03482 3.093 5676472.404
2-(acetylamino)-4-(methylthio)butanoic acid 191.06139 190.05411 3.474 26934263.66
AminoDHQ 189.06351 188.05623 4.166 2770959.552
6-Acetyl-D-glucose 222.07454 221.06682 0.94 422659.5615
Lumacaftor 452.12038 451.1131 4.714 725383.862
"Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate" 398.0491 397.04183 8.581 3588518.606
Leucyltryptophan 317.17482 316.16749 3.956 995011.9669
Uracil 112.02631 111.01903 1.111 1844560531
Gly-Ser 162.063505 161.05623 7.0515 3879941.612
Proclavaminicacid 202.09524 201.08796 0.919 2828222.09
N5-(L-1-Carboxyethyl)-L-ornithine 204.11095 203.10367 6.24 10332459.67
Isopentenyladenosine 335.15894 316.14101 0.81 311279.8085
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 190.04749 189.04021 5.104 2218773.391
N-Formyl-L-aspartate 161.03187 160.0246 6.713 2912454.899
L(+)-Citrulline;2-Amino-5-uredovalerate 175.0953 174.08802 6.818 20516651.57
Xylenesulfonate 186.03477 185.02749 0.74 19057673.66
2_2'-Iminodipropanoate 161.068285 160.060975 6.273 2811587.58
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 305.1054 304.09812 4.939 2894728.039
"N,N-Dihydroxy-L-valine" 149.06845 178.071795 3.2335 3776811.564
N-Acetylneuraminicacid(NeuAc) 309.10682 308.09954 5.534 4348912.278
gamma-L-Glutamylputrescine 217.14275 216.13547 8.597 3355956.909
N-Acetyl-4-O-acetylneuraminate 351.11761 350.11033 5.98 1460171.781
[Similar to: D-Glucosamine 6-phosphate; ?Mass: 30.9954 Da] 290.04112 289.03385 7.675 16600675.5
carglumic acid 190.05875 189.05147 7.846 7813916.294
Guanine 151.04883 150.04149 4.022 41824856.67
3-Methylcatechol;3-Methyl-1_2-benzenediol 124.05188 183.06599 0.742 1151265.107
Acetylphosphate 139.98703 138.97947 7.491 1592277.631
5-Hydroxy-DL-tryptophan 220.08489 219.07762 3.803 2259103.682
(3S)-3_6-Diaminohexanoate 146.10484 145.09756 8.597 151097433.5
N-[(2S)-2-Hydroxypropanoyl]methionine 221.07225 220.06497 2.812 2045369.088
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 334.06746 333.06018 7.399 14981351.85
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 334.21537 333.20809 0.779 538719.9264
Zonisamide 212.02552 211.01824 0.549 40610840.07
glu-asp 262.08075 261.07347 6.716 2757322.018
N-Acetyl-beta-D-galactosamine 221.09037 256.05992 4.935 7548606.412
"(+)-2,7-Dideoxypancratistatin" 293.0886 292.08132 6.37 4524446.081
2-Aminomuconate 157.0369 156.02961 6.58 9476540.203
ser-thr 206.0902 205.08293 6.874 80242619.65
Isoxanthopterin;2-Aminopteridine-4_7-diol 179.04397 178.03668 4.422 3732850.715
1-Deoxy-D-altro-heptulose7-phosphate 274.04606 273.03878 7.013 106878516.5
3-Phosphonopyruvate 167.98209 166.97463 7.724 10533878.27
N-glycoloyl-D-mannosaminolactone 235.06947 234.06219 3.254 5121015.09
1-(4-Hydroxyphenyl)-2-aminoethanol 153.0784 152.07106 0.919 1118991.686
"8-{[2-Hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" 359.15909 404.15734 0.811 353785.3808
Taurine 125.013905 154.017215 5.8545 524114272.2
1F-beta-D-Fructosylsucrose 504.17057 563.18445 7.209 7180714.267
10-hydroxydecanoicacid 188.14098 187.1337 0.847 2823751.907
beta-Glycerophosphoricacid 172.013275 171.005965 7.4185 16271117.9
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid" 238.15733 237.14995 0.831 883729.6133
2-Formylglutarate 160.0368 182.032305 1.3865 10787267.66
Glycylglutamic acid 204.07453 203.06725 7.765 6398983.894
Glucose 1-phosphate 260.03035 259.02308 8.452 101751684.5
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol"
D-Ribulose 5-phosphate 169.99773 199.001205 7.3355 64567160.58
UDP-N-acetylglucosamine 607.08347 606.07627 7.369 10690268.03
1-Methylguanine 165.06451 164.05723 3.204 3068758.62
[Similar to: D-Glucosamine 6-phosphate; ?Mass: 30.8502 Da] 289.89595 288.88867 7.395 4060497.328
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 352.22577 351.21849 0.884 1308975.43
8-Oxocoformycin 282.09586 281.08858 6.378 846971.3001
806900 240.03034 221.0124 6.51 310513.861
[Similar to: UDP-N-acetylglucosamine; ?Mass: -417.0261 Da] 190.05552 189.04824 6.698 19347360.21
L-Tyrosine 181.07357 180.06629 5.341 10024027.33
Xanthosine 284.07647 283.06919 3.802 6556832.928
Dopamine3-O-sulfate 233.03582 232.02854 1.839 13458384.73
3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]pentaric acid 384.07034 383.06306 6.098 289139.5304
Uplandicine 357.17975 356.17247 0.799 20911193.11
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -82.1512 Da]" 188.03191 187.02453 0.911 1980688.463
formyl-isoglutamine 174.06368 173.05637 5.786 2500080.013
3-Methyl-quinolin-2-ol 159.0684 158.06055 0.728 6556006.576
tolpyrramide 268.08738 327.10122 5.52 1028716.012
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 175.04753 174.04025 6.574 1619631268
Lysergic acid diethylamide 323.19908 322.1918 5.548 861579.8495
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -36.0725 Da]" 234.11056 233.10328 1.703 30041646.3
[Similar to: D-Glucosamine 6-phosphate; ?Mass: 48.9601 Da] 308.00578 288.98795 7.567 1650054.567
p-Toluenesulfonic acid 172.01897 171.01169 0.762 6883190.952
12-Hydroxydodecanoicacid 216.17258 215.1653 0.831 1547208.049
D-Apiitol 136.0733 135.06555 2.19 2653503.634
meglumine 195.11049 194.10321 5 2409411.378
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -10.9233 Da] 286.1438 285.13649 0.953 5101881.105
D-myo-Inositol1_2-cyclicphosphate 242.01954 241.01226 6.904 8297071.267
1-phenylpropane-1_2-dione 148.05174 147.04447 4.623 3391268.134
"L-Serine, anhydride with 5′-adenylic acid (1:1)" 434.0958 433.08852 4.663 2164341.251
D-Arabitol 152.0679 151.0605567 3.921 7748283.881
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" 212.02553 211.01825 0.793 43563790.89
2_6-Diaminoheptanedioicacid 190.09512 189.08785 6.723 15917550.92
L-Phenylalanine 165.07843 164.07116 4.625 225624300.1
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate" 317.05196 316.04468 7.156 5114620.93
5-Methylthio-D-ribose 180.04504 179.03776 5.239 43136088.2
Streptamine 4-phosphate 258.06229 257.05501 6.78 20012644.59
2-Ethylhexyl sulfate 210.09257 209.0853 0.582 2431827.838
"1,2,3,4,7,8-hexachlorobenzofuran" 371.82342 370.81621 7.563 159651.6312
Fortimicin AP 334.22093 333.21365 4.933 1758795.878
3-Methyldioxyindole 163.06329 222.07734 0.884 883473.8896
Uridine 244.07005 243.06262 2.869 327874231.2
Creatine 131.06862 130.0613 6.107 128960753.8
Deoxycytidine 227.09081 226.08353 5.732 1517633.314
4-Amino-2-methyl-5-phosphomethylpyrimidine 219.04062 218.03334 6.509 626557.3266
1D-chiro-inositol 180.063445 227.055205 6.3405 28245014.41
Artemotil 312.19456 311.18728 0.794 1524581.69
4-Ethylguaiacol 152.08353 151.07577 0.729 1151097.031
DL-Arginine-6C13 180.13141 179.12413 8.39 267212617.4
1-Deoxy-L-mannitol 166.08391 165.07633 3.038 4853219.918
OxidizedPhotinusluciferin 249.9883 558.99085 5.512 550994.5995
5-hydroxy-2_4-dioxopentanoate 146.021155 175.02446 4.0135 1978227.08
"(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol" 208.0951 207.08736 2.471 544063.8305
pyrazosulfuron 386.066 385.05872 6.241 620523.1986
Pantothenicacid(VitaminB5) 219.1108 218.1035 5.027 24058436.35
4-Coumarylalcohol 150.06742 149.06014 0.823 6084024.852
Metanephrine 197.10496 196.097745 0.8395 788207.7452
NP-021698 223.08462 222.07731 4.01 8774963.57
his-asp 270.09587 269.08859 6.503 4117902.537
1-Methyladenine 149.06981 357.1537 4.619 3982819.986
2_4_6/3_5-Pentahydroxycyclohexanone 178.04736 177.04008 0.888 7749068.802
4-methylthioanisole 138.05025 137.04297 1.82 29919834.9
D-(+)-Tryptophan 204.0898 203.0825 4.484 61992772.05
sn-glycero-3-Phosphoethanolamine 215.05588 214.0486 6.687 74569209.12
D-Arginine 174.11127 173.10399 8.392 61253551.64
"[Similar to: ?,?-Trehalose; ?Mass: 60.0963 Da]" 402.21249 401.20521 5.865 430594.7998
?-Aminobutyric acid (GABA) 103.0623 102.05502 7.111 36822168.88
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 458.14064 457.13336 4.702 2285225.221
leu-phe 278.16371 277.15636 3.925 63224565.91
alpha-L-Arabinose 150.052275 149.044905 3.8945 30253821.94
Pyrophosphate 177.94286 176.93558 7.495 24614670.16
3-Pyridylacetic acid 137.04686 136.03958 1.836 400257857.5
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 400.08046 399.07318 4.627 1864353.509
1_3_7-Trimethyluricacid 210.0747 269.08859 5.48 19027631.66
(+)-exo-5-Hydroxycamphor 168.11469 167.10725 0.767 1586607.741
[Similar to: 19(R)-Hydroxy prostaglandin F1?; ?Mass: -160.3334 Da] 211.91784 210.91053 7.455 22744326.81
2-(beta-D-Glucosyl)-sn-glycerol 254.10075 253.09347 3.46 7207160.445
Caffeine 194.07945 253.09342 3.444 7207160.445
2-Carboxy-cis_cis-muconate 186.01616 185.00888 0.918 97406533.29
Fumaric acid 116.01004 115.00273 6.539 87790153.62
5'-dehydroadenosine 265.08048 264.0732 6.504 1651335.108
Anserine 240.1226 239.11533 8.526 11736241.51
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid 330.24156 329.23429 0.851 801129.5208
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 177.09973 176.09241 5.444 1594225.685
DL-Phenylalanine-6C13 171.09853 170.09125 4.625 1555382423
2-Sulfosuccinic acid 197.9833 196.97602 7.518 2229586
N-Undecanoylglycine 243.18379 242.17651 0.869 16361816.23
Taurolidine 284.06135 343.07521 5.437 2628024.773
5-Phosphonooxy-L-lysine 242.06716 241.05988 8.343 91522270.75
[Similar to: NP-019848; ?Mass: -313.2864 Da] 253.05643 252.04885 5.152 1333010.93
N8ONU3L3PG 225.13663 224.12937 0.923 2894329.368
Reproterol 389.16821 388.16094 5.072 1076284.356
Guanosine 283.09238 282.0851 4.783 33545441.06
Inosine 268.08137 267.07405 4.032 1061592869
N-Acetylneuraminic acid 309.106855 308.099575 7.5725 143150633.1
L-Glutamic acid 147.052425 146.04515 7.3835 857689154
Methionylleucine 262.13557 261.12829 8.379 18836883.63
[Similar to: NP-021171; ?Mass: -311.1674 Da] 180.06335 215.03287 5.297 1645172.441
5'-S-Ethyl-5'-thioadenosine 311.10477 310.09749 5.965 1296461.257
C1'-C9-Glycosylated UWM6 472.17482 471.16755 5.136 2101982.847
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 235.08805 234.08078 0.862 1126602.874
Secnidazole 185.07998 184.07259 5.518 8349726.537
4-carboxy-2-hydroxy-cis_cis-muconate 202.01128 201.00398 0.915 14251924.29
4-(beta-Acetylaminoethyl)imidazole 153.08956 152.0823 6.104 7367536.578
6-Pyruvoyltetrahydropterin 237.0865 236.07921 4.363 1379828.68
5836 471.14255 470.13528 4.016 329832.4452
2-Phosphoglycolate 155.98182 154.97454 7.766 22466424.74
Aniracetam 219.08961 218.08233 0.728 51095764.92
L-Carnitinamide 160.12062 159.11334 8.732 4917508.536
"[Similar to: ?,?-Trehalose; ?Mass: 90.0328 Da]" 432.14905 431.14177 6.028 6774678.899
Adenosine 267.0976 326.1115 2.683 61324726.01
1_2_3_5-Tetrahydroxybenzene 142.025985 141.018505 1.055 16691123.09
prohydrojasmon 254.18883 299.18713 0.769 895707.8531
Zalcitabine 211.09566 210.08838 6.237 117962449.2
4-chloro-1H-indazol-3-amine 167.02473 166.01745 3.666 68746485
D-(-)-Glutamine 146.06838 145.0611 6.646 674456879.8
2-methoxyacetaminophen sulfate 261.03133 260.02406 0.558 6052912.632
Uridine 5'-diphosphogalactose 566.05663 565.04935 7.583 4761479.786
clazolam 312.1024 311.09512 5.511 1362925.418
Butylparaben 194.09416 193.08683 0.801 2104365.412
L-serine phosphoethanolamine 228.05133 227.04405 8.11 86673714.44
N-Acetyl-L-histidine 197.07974 196.07245 6.104 1208115515
2-Naphthalenesulfonic acid 208.01935 207.01208 0.725 14326267.88
Dhurrin 311.09901 310.09173 5.513 69071226.55
Cholinesulfate 183.05623 182.04896 4.926 919323.1665
[Similar to: D-Glucosamine 6-phosphate; ?Mass: -11.0698 Da] 247.97586 246.96856 7.638 5926214.039
1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid 209.07215 208.064875 1.1725 64709997.84
Xanthine 152.0327 151.02542 3.431 961201574.4
geranyl phosphate 234.10246 233.09518 5.06 2136947.224
(4S)-4_6-Dihydroxy-2_5-dioxohexanoate 176.03167 175.02439 5.242 2539562.265
S-Lactoylglutathione 379.106 378.09873 6.869 6466764.957
Adenine 135.05371 134.04642 2.312 273058703.3
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 264.03105 263.02377 0.81 4764472.938
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 167.10539 166.09811 6.24 928129.1724
Treosulfan 278.01327 277.00599 4.517 2561169.852
Ala-Tyr(Alanyltyrosine) 252.11153 251.10426 4.927 3317180.423
Acamprosate 181.04052 180.03324 0.763 2440852.002
8-Hydroxyclomipramine 330.15035 389.16423 5.078 12064891.48
MFCD00153469 229.16796 228.16068 0.889 2879271.584
L-Threonicacid 136.03745 135.03016 4.021 16959919.77
4-Acetamidobenzoic acid 179.05789 178.05061 2.61 44996436.27
DL-?-Leucine 131.0938 130.08652 4.97 112089026.1
D-Threitol 122.05736 181.07142 3.334 1672198.08
Allopurinol 136.03762 135.03033 2.858 4609411883
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 255.096 254.08872 6.504 5612270.141
Metaraminol 167.09408 166.0868 1.708 84341938.17
p-cresolsulfatepotassium;p-Cresolsulfate 188.01408 187.00679 0.609 1379114.407
Fludorex 233.10289 232.09561 5.039 41570407.41
Cuauhtemone 252.17324 311.18718 0.796 1524581.69
O-Phosphorylethanolamine 141.01871 200.03289 6.681 398022.5561