metabolite_name Left_Optic_Nerve_1_1_POS Left_Optic_Nerve_1_2_POS Left_Optic_Nerve_1_3_POS Left_Optic_Nerve_2_1_POS Left_Optic_Nerve_2_2_POS Left_Optic_Nerve_2_3_POS_20221118115945 Right_Optic_Nerve_1_1_POS Right_Optic_Nerve_1_2_POS Right_Optic_Nerve_1_3_POS Right_Optic_Nerve_2_1_POS Right_Optic_Nerve_2_2_POS Right_Optic_Nerve_2_3_POS System_Suitability_Blank_POS System_Suitability_Blank_POS_20221118022039 System_Suitability_Blank_POS_20221118065605
2-Mercaptoethanol 49631573449 47350241868 49444409226 27452116240 26512071571 56981116794 56598116783 58960033608 55498067817 40430627672 40353360901 43187910375 24313444.75 42067691.33 33880146.75
Choline 11287992903 11397903068 11321537151 12989064176 12477414691 12685230485 8342491523 8442733459 8332636740 10773725635 10973821704 10802393836 1621245.585 2989595.738 5144400.33
Hypoxanthine 3444215025 3548376919 3610810844 4346780799 3907579623 294521407.9 3836215081 3803687567 3788297326 4242568173 4330373484 4308725367 130236.7754 3084543.681 4418068.063
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 11222335505 12040357314 11601054415 12517648946 12869834106 24660302640 12833222812 12528073418 13020052520 11274198363 10910336640 10794327122 76706390.99 13342195.28 11139097.77
D-Phenylalanine 7362642618 7681719492 7594086978 11882744202 12869276975 14848854672 5454712918 5589094494 6051326312 8476164776 8256405511 8012490747 253018.1945 1579204.007 1743679.587
2-Oxindole 7362642618 7681719492 7594086978 11882744202 12869276975 14848854672 5454712918 5589094494 6051326312 8476164776 8256405511 8012490747 233003.3622 1579204.007 1743679.587
Betaine 8848093817 9043436866 7951807416 8783671871 8916848287 5914556125 8529003445 7428368092 7842045277 8821080447 8790208372 8664732783 4782274.132 11712087.43 12685172.39
Creatine 9027541873 9070925355 8610323387 10284428034 10286685741 6880155018 6793651063 6830972054 6678568737 7905650820 7887999079 7681130248 271716.4193 11761934.12 12394807.77
Creatinine 5726023440 6053856448 5524500654 7446691454 7147219003 2554023487 3756386547 3864623617 3693188671 5513143634 5927995509 5607578491 1937166.535 28170434.13 30208892.81
Hexylamine 8126428110 8194153323 8203965924 1388347002 1469143337 519327947.3 9371928167 9303489729 9397988011 4127753641 3990192848 3941200902 6901549.339 12363224.82 13230851.18
Isoleucine - 6C13 5167883719 5155322254 5162984168 5694158996 5789837283 2188847737 6233403485 6234872359 6359324464 5668309614 5685714325 5563208326 142429230.4 10209244.77 9363605.252
DL-Arginine-6C13 2586317583 2564908489 2589150057 2551126705 2535829462 2913351177 2769597636 2637156041 2685029877 2069654634 2099063330 2030883704 13229918.25 35414741.87 37335473.86
N-Acetyl-L-histidine 994082687.1 1033217568 1015346522 1632242317 1660688391 536779926.4 829397676.9 797483991.4 792719806.4 1543560614 1540405688 1522365088 37816.37362 2506177.819 1974832.234
DL-Phenylalanine-6C13 3609657273 3866895558 3706197124 3407536201 3363084317 1528005775 3301584167 3368080081 3234184808 2899002272 2909810330 3009011274 1017203.773 1601620.921 2259684.631
L(-)-Carnitine 2088236358 2070221621 2096637456 2872488294 2905724961 1746486028 2376704954 2316186683 2369735655 3826379267 3882733383 3723587249 3310898.281 14867605.73 13072473.54
L-Histidine 890375657.9 882040237.2 873453563.1 1604555948 1548249644 2233088892 760133671.1 619981090.4 970211241.9 1613672537 1740882661 1645952021 3267153.211 87052347.01 102382563.8
Zalcitabine 668484826.6 680688660.2 671409471.4 1619530775 1625619204 238219295.1 417556333.4 386203536.8 392515226 1525681129 1543562832 1485539060 22922.94749 558015.8193 642397.6208
Dexamisole 2079211962 2289365029 2252766465 2245309362 2380649017 1341423439 2807577549 2743659103 2915568220 2273069383 2163923654 2149704188 16865.15043 119859.9843 108944.6601
DL-Glutamine 1845915496 1851385285 1882627654 2200411133 2231078487 300062157.2 1670779825 1536670025 1564358413 2061879637 2228832739 1998928077 23415.83808 1409490.293 1183200.507
D-(+)-Pyroglutamic Acid 1034763414 1039684810 1063792854 1276486266 1289111213 164084757 942240186.8 860119815.8 873210639.2 1185134456 1273356229 1160960249 172688.0402 4501240.356 4079313.236
Nicotinamide 2084714390 1598150090 1780292871 2501324352 2753075981 2218371665 1186119714 1374957219 1452455948 1887485284 1510245004 1600092020 399103.4241 4660453.262 1912282.569
3-Methylhistamine 689495182.2 736925933.2 705821853.7 637438869 628245041 250223446 633041531.8 645169012.3 618568208.6 535500887.8 545266453.7 562488658.6 204650.7472 369242.5588 523333.6284
N-Acetyl-L-phenylalanine 1470585679 1582105294 1518845022 1168365465 1234281605 2883765100 1445267300 1399218672 1485381230 1385026941 111791815.9 1297276455 17665.11832 113561.4632 356226.1616
sn-glycero-3-Phosphocholine 278667883.8 283762705.7 287210803.6 533520778.3 518832986 291800638.4 313541242.9 239008966.9 220946927.7 377769059.5 407626950.9 410471675.5 41416.71133 6440602.038 2121356.598
DL-Arginine 917743156.5 908067214.9 915376363.1 962160608.6 956726734 589089439.6 1095236789 1042244756 1062700077 1379377455 1408586285 1357758899 4857895.656 8589626.842 9405735.374
Acetyl-L-carnitine 463630052.5 442486551.7 429758726.7 377825666.6 419669750 156088759.1 404818266.7 358695641.1 445415036.3 387902370.1 409214456.1 417772326.7 351099.814 403632.6677 566699.5674
L-Glutamic acid 288573738.9 294359407.2 297798950.8 455598536.2 456223677.6 74990106.43 254719160.9 242845397.8 239132399.8 399330355.3 423754784.2 412229479.3 397381.2614 7076909.384 3681575.311
Adenosine 695482396.9 704165254 733525352.9 1000983718 966824108.6 26945262.64 603278203.1 591724048.5 598850009.1 844672546.6 843920319.1 827358463.1 69079.93773 825327.3 2115038.878
DD9275000 194842896 185964192.6 190059157.8 199797663.6 191743358.9 150062720.8 442642083.4 523588843 512140000.2 289200495.3 269601624.8 290069848.5 517262.6583 709851.333 1347066.12
Ovothiol A 125065301.6 126114603.5 125842002.8 168595068.5 160301433.3 5797097.013 115253956.8 133408438 117296784.3 249559483.1 271072130.2 247670598.9 47788.74206 9808227.082 4815813.238
Adenine 488939383.6 509153885.4 502954696.5 745101951.5 768468750.1 61980775.7 321310751.3 332624564.6 336732879.3 815882731.5 847252265.6 817649855.8 106917.8411 1906939.421 8371749.643
3-(Pyrazol-1-yl)-L-alanine 27893238.19 28898786.96 28240124.32 41755993.27 41834042.22 805080841.5 31067728.26 24224444.01 25291061.31 36223159.53 40570859 39630812.48 1222619.953 24708583.01 28959648.68
Inosine 547507472 493124696.5 543333321.7 647245727.1 580805461.7 371228.9569 496806781.7 430369199.2 488808601.1 522675191.8 526015406.9 501772283.8 32552.79762 162801.464 52544.50993
DL-Tryptophan 327729311 322761428.7 317995073.4 365499607 374225840.9 10397492.68 460919234.2 462461582.4 467893671.9 638962403.9 656345730 620937987.5 17479.05321 15276.90482 67971.42785
"2-mercapto-4,6-dimethylnicotinonitrile" 463029415.5 549916854.3 574478099.2 489578048.5 510809941.6 186677619.7 858142887.6 827663186 883087572.2 506999824.4 504271798.8 483489806.3 12820.85566 15630.11616 17734.8097
trans-3-Indoleacrylic acid 281436169.7 303251332.1 288200055.5 364457853.6 363172153.9 202300885.4 409357184.2 414066575.2 398084876.7 587190798.4 596055326.2 614585895.1 481521.0607 710818.2892 815886.8109
11-Aminoundecanoic acid 417312987.3 413593936.7 423092868.9 364850848.9 363714530.3 194819095.4 453433955.3 429608918.1 443253727.5 464860545.2 468701643.8 459694306.2 384969.1848 327932.5319 1851626.928
Trigonelline 143033599.7 164276217.5 143842304 445627711.3 452024917.5 229564128.2 129526827.6 153000851.3 132538964 489497970.1 493414707.2 550463177 383200.233 289746.2756 290385.3217
L-Lysine 265541394.6 245959059.5 242810291.1 230882144.4 231170359.1 159618025.9 351020263.7 312097062.3 329901144.4 418531387.2 430928745.5 414331808.5 215643.3599 1894195.463 1753798.718
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" 372258065.1 382000125.6 373436867.5 444552968.1 458880579.9 25435834 352819842.4 347346151.1 352476299 409382122.6 403642283.7 401774739.5 18937.38871 655963.4959 311322.1767
L-(+)-Citrulline 140505583.3 142288263.7 142268614.7 215138542.8 207588428.8 5845303.504 206199001.5 193455427.3 193190373.2 362695184.4 376691851.1 373637389.3 52053.71741 2174559.002 12225740.98
4-Methylene-L-glutamine 140505583.3 142288263.7 142268614.7 215138542.8 207588428.8 5845303.504 206199001.5 193455427.3 193190373.2 362695184.4 376691851.1 373637389.3 44530.85578 2051510.063 11363474.4
Acetyl-?-methylcholine 82710129.19 80276255.19 76798185.35 77584909.95 84765917.37 60229466.27 102570430.8 88709053.82 108545639.5 109591941.4 113704986.6 115902229.5 184357.9868 98868.32377 255034.5871
4-Acetamidobenzoic acid 138554714.3 145138924.9 143345962.3 139927039.4 143485643.6 287129476.2 154496614.7 147330642.8 152073623.4 133375515.6 123176459.5 116389722.8 584634.0178 161293.2797 69776.27612
Pantothenicacid(VitaminB5) 92746553.13 94169024.01 96152409.37 114043324.2 115140135.8 413537.228 137800248.8 134541588.7 138389241.3 161374492.9 164921061.8 159431728.2 58705.36519 199616.6493 175547.717
Guanosine 208979892.6 218361570.6 222213519.2 291456761.2 287353733.2 2027586.153 171417895 168547449.3 168300573.9 208042934.7 215582930.7 214457077.4 15682.24278 47971.78113 361872.8121
(S)-Carnitine 116547560.7 109453088.3 108708126.6 16288298.29 16181250.74 27199216.57 170231908.5 170699617.1 170718849.5 331838145.3 309276030.9 309718348.4 46239.52463 61809.54818 58812.26538
Guanine 306197873.2 302563437.1 310703466.9 278863991.6 269565963.7 11659624.47 158112976.8 156995409.5 159126763.1 156279265.3 161753171 149917492.9 21276.36141 249415.1032 1697930.62
Taurine 84422786.05 83794702.04 76116175.21 88540634.76 88101404.34 348585665.6 100955599.8 87701207.57 97944686.69 107271222.7 114349151.1 113724919 53103.23278 45668.86218 574379.0689
MFCD00025555 12497077.39 25612492.55 26460609.42 2375794.167 2695286.262 8962860.5 22996481.02 43622460.38 26812245.73 52912522.32 90608325.18 92431861.39 28987.95166 34499.62933 30399.08782
(3R)-beta-Leucine 68628427.92 70356014.97 70545121.19 67118132.56 65921872.61 59365267.38 106769018 105864474.4 104846285.5 116605184.2 121548275 117034569.1 1947645.231 1536588.012 1594532.156
Levetiracetam 43880198.18 66648913.98 64924172.96 16268935.36 17151555.41 13607203.15 53478472.35 96976025.76 48059275.92 89610940.62 165364432.3 89290499.15 36459.61297 26986.01676 37977.91607
Diglycidyl ether 163580330.9 159624936.2 139025889.1 154503001.9 155284897.9 143378170.9 288336030.2 262661225.2 297342916.3 268617221.1 280336087.6 283487254.9 9041020.304 5887611.521 5926932.22
2-Amino-4-methylpyrimidine 42878514.25 43529174.85 39708579.14 88943501.27 86951840.53 98982325.49 36578317.56 37407874.31 58557121.16 87268594.39 90882439.49 89057948.96 925025.1081 5788877.831 4550590.776
butalbital 116209781.7 123704133.9 114305369.1 86438164.76 91937416.46 538754742.6 115405785.5 106125699.5 108272548.2 107926963 98380195.22 98419740.89 15939.61576 19471.95437 19208.54823
Methylazoxymethanol 199829332.1 101619787.8 275886205.9 106166088.4 328200555.8 38526952.4 50164410.45 111353529.8 117571588.4 68856984.11 126621513.9 155819826 1294944.612 3838305.774 4929537.088
Benzene 56358834.77 59575982.73 58068127.59 72737751.16 71638404.12 30083840.94 81649057.34 83228933.79 79046026.99 115197366.2 118485701.6 122373806.2 124498.2619 204197.9886 193127.778
[Similar to: 2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid; ?Mass: -6.7938 Da] 205306243.2 217563032.4 204747944.1 197100813.9 208888420.8 425328217.9 229611178.2 222731133.4 238873161.4 181116143.6 178791681.4 156015980.5 12680.89925 16173.24848 16563.11064
"6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one" 262687720.1 270280582.2 246351452.9 221546157.2 247351836.9 46277341.45 334289335.7 275102777.7 330071522 132373801.8 147265921 146286576.1 26488.6842 170736.2753 385767.6846
3-Guanidinopropanoate 207834211.9 104527232.2 211321347.4 290982758.2 86597606.68 37979991.89 48053633.91 86523942.06 116435166.5 120624750.2 127587734.6 116676303.7 32887.64581 903350.2765 1042293.904
Acetylcholine 111796286.8 113267114.7 109416908.9 122477110.8 123448562.2 148684065.7 65781249.34 67013990.2 66669738.25 101765907 99283787.34 98300123.61 153401.8179 178488.2028 454752.563
PEG-4 218537122.8 144920066.9 228346120.3 178263120.7 192367955.3 161949109.8 133611365.2 201232400 213970933.2 143241513 153767255.4 157749538.2 3091228.036 9070577.811 15103677.45
DL-Serine-13C3 189931414.1 192618763.6 192023264 166193439.9 168524009.2 62793291.97 192240441.2 184461193.8 185208250.9 130426958.5 131774802 127352034.7 115515.9985 568663.8032 582259.689
Anthranilic acid 153182325.4 149515095.8 160045849.3 155296825.8 157850901.3 190518131.2 128994422.6 123209092.2 131476975.6 123653507.1 133435795.1 128759563.2 945659.0283 168744.5178 253271.0656
Acetylcadaverine 44501723.3 47252887.97 42778377.75 17970679.41 19630077.89 335226.8567 253548345.5 272531289.7 252463456.8 173831684.5 177741342 189012542.6 38596.90737 10011.60826 923053.5177
Tolycaine 135045571.7 118517296.1 133393558.3 168770227.9 140758440.1 245726.3577 94383015 83127322.26 89977411.49 86041511.93 87384505.8 85381343.99 19385.83711 18450.73292 19468.46387
2-Methylhippuricacid 60547399.63 59865578.87 55932057.49 90291639.16 99987965.45 256089727.9 46655943.37 49470721.52 52078603.09 61685908.3 55168814.78 54102005.69 19333.05761 212199.7362 315594.1334
"N3,N4-Dimethyl-L-arginine" 36093414.47 34557487.55 35458479.39 33333245.18 33331566.54 29451234.97 116206592.4 116327411.8 122934996.8 141326846.8 142180832.7 139330628.7 55634.975 69247.21118 108296.1306
"7-methyl-3-nitroimidazo[1,2-a]pyridine" 111513760.4 111467615.2 110780500.2 146559373.5 146094072.9 63135546.37 81141477.85 82760100.45 81221525.4 134630246.8 140136466.5 131352383.2 311398.0029 4001135.319 3901427.989
4-Methyl-5-thiazoleethanol 49171218.68 51133619.85 49773284.02 61482813.26 64259614.94 64239038.65 55759638.05 56043767.96 53616428.01 124876966.9 130431558.2 122780100 22489.81887 26484.18411 725329.8607
"3,5-Dimethyl-1-phenylpyrazole" 74993070.66 71193596.69 76002668.29 84395229.73 89379843.07 92436459.65 131804015.8 121930809.8 128415821.2 86808541.92 87364864.92 81348229.11 122652.0365 25512.69194 27077.78869
L-Threonine 39220696.26 40862960.69 38650418.59 63518048.24 64726585.14 14434428.65 62525381.36 61646455.25 61248429.78 104479837.5 109669485.1 102416544.6 157840.4192 436443.5942 686620.8337
3-Mercapto-3-methylbutan-1-ol 117559920.5 117554124.2 118590374.1 53756811.68 53311582.1 49973303.16 141500176.6 138322913.2 141707263.6 92715146.71 93164330.07 88039024.08 23514.80319 28084.40089 29807.2612
PEG n6 66899213.97 65857544.66 73441113.09 81170837.51 81348679.15 92535601.6 63855896.07 59224220.54 67926864.88 60439914.51 60435530.37 61409115.51 2388069.164 3286394.393 6554867.921
Oxibendazole 87240702.29 92833827.98 91060352.73 97085607.19 100886070.9 144136677.1 102567015.5 102729455.8 111282515 81642887.57 77163221.22 81680822.87 80011.03495 32799.64598 58395.26197
L-Carnitinamide 56364032.87 55331034.3 56024168.74 54083336.04 53545562.69 107526476.8 54902183.64 52218382.33 53314444.01 65794586.47 66672660.18 65478397.35 31734.70093 475641.0446 1436291.796
Stachydrine 49823613.88 48953186.06 51190256.47 56640842.6 56408202.75 52445403.75 46151172.99 43686941.16 44736123.37 66442962.35 70640597.32 66434299.32 407014.9193 624662.4421 1342703.927
alonimid 71520630 74949836.23 68416222.13 81894472.22 84566577.95 217219730.9 42273031.71 34863188.19 38080879.91 54027228.08 48830403.4 48511426.42 12292.80081 15016.97783 14813.83622
metominostrobin 71520630 74949836.23 68416222.13 81894472.22 84566577.95 217219730.9 42273031.71 34863188.19 38080879.91 54027228.08 48830403.4 48511426.42 13878.98476 16954.67207 16725.31837
2-Methylserine 4304939.372 3870640.861 4603095.654 4614035.462 4656783.476 108494695.2 7779966.884 7144122.001 8208150.609 10918025.02 11825773.13 11179252.31 30231.92562 322398.3587 499524.4856
Salsolinol 41161134.06 40438117.57 41747259.21 47263166.74 247449.4811 998519.765 77806985.21 75796654.57 79514275.54 106211096.9 103913668.2 97967282.57 900790.2823 91237.0341 172954.4617
5-Phosphonooxy-L-lysine 56807062.49 56524955.86 57037462.54 83705452.43 83772134.89 107672726.6 56633520.05 52745214.1 52643593.53 96247696.38 99335025.95 94748583.8 80001.68325 3123364.89 1295975.149
KJ9800000 77014200.64 77321041.12 71188702.97 73906171.42 74192646.08 122263406.3 76188891.68 73230833.76 80129717.08 74978936.34 70885703.69 62051007.39 561630.1459 727804.6732 665040.2459
2'-Deoxyadenosine 18505367.25 27063112.02 26782283.48 34814606.98 35899075.02 1345169.911 79372047.17 77716980.47 76764819.6 70128336.59 94537749.85 94735269.84 115458.9806 139683.2193 140644.7432
Heptaethylene Glycol 40736586.27 40917030.32 46595108.24 55994052.71 55874924.89 185641261.1 47131482.85 48605334.79 54331265.4 40355320.34 44614772.72 45496268.56 602292.7824 727405.4922 3083680.115
Urocanic acid 33814624.67 33905714.25 33400349.61 79603967.26 82297044.57 12237891.27 36127099.1 34975553.2 36805344.24 50762362.47 51326690.26 49797121.95 193264.1024 1377164.858 1499102.532
Crotono-betaine 56193199.02 57971763.18 56105108.83 51664365.35 49622073.54 43330888.02 70839151.5 69738502.06 63103554.86 57824729.18 54653711.97 52938981.81 4933361.73 6924408.287 6725886.768
L-serine phosphoethanolamine 49920329.53 49831215.38 50235347.34 70280736.68 70760852.3 83608230.27 45021960.99 42782631.3 42697809.51 75176108.18 78809423.33 74857625.19 48160.2927 2605098.304 444243.3308
1-Methyladenine 86411901.4 87720627 88116600.56 31485917.43 31423381.43 5609966.535 90601510.05 89141405.12 91156653.35 35891480.77 36910633.74 34927866.53 12664.4254 10708.31318 27159.54822
1-Oleoylglycerophosphocholine 105619320.4 20279488.24 11134904.18 22308234.61 20423855 24916762.17 9625484.394 8468116.924 1233455.044 9566473.379 6287796.248 6171579.982 13785.75375 13659.52342 14135.1712
Piperidine 59756153.15 59959192.5 59907101.92 50584120.05 51701926.6 38461585 47126602.51 46068160.02 48087581.07 66450846.7 66188691.13 64938605.51 919577.1192 984946.0715 1015885.84
Xanthine 7650197.585 8682326.161 8591603.617 12754645.79 12700840.46 263159.752 14197084.03 13952901.54 14944936.6 18929512.33 19350594.52 19788618.94 22895.1047 21764.7985 21814.96777
Aniracetam 44781125.9 48570903.64 49010460.15 83976688.91 91588102.67 116627465.7 55687676.98 53182112.72 54609274.79 46808569.77 45123446.77 43534086.51 14822.31541 44391.45852 184621.3818
1-Deoxy-L-mannitol 50458626.7 53833678.9 55270107.98 69997706.56 88012598.49 1247914.1 60969165.2 57597004.07 65932501.65 40575319.99 38907080.28 33857395.77 38346.1612 2210431.284 1895330.553
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one" 51097474.79 51899656.39 53349064.83 56823804.26 59839699.98 86739285.83 50768866.17 50035196.28 55552730.9 51930293.28 55152308.74 49042491.58 350800.1958 1092662.042 899571.1136
Glucose 1-phosphate 29635052.8 31350396.46 31853201.25 41495519.39 43938458.53 128488110.5 24988104.4 21747471.55 20680779.87 31268194.85 30902611.48 30031132.25 391561.9304 3509148.707 4984977.051
3-Methylhistidine 11035992.74 11824678.3 10878451.56 39262221.95 38578740.36 49036640.67 11679405.93 9381926.086 13978841.54 62079172.29 62825692.01 63556545.2 102125.5727 1244530.175 1253824.856
D-Proline 7441733.307 14972704.42 15529344.9 16267776.13 7632608.566 124647949.2 8655256.211 8550204.519 7801392.03 7870116.207 8988694.449 8064830.46 6025509.481 4085759.923 4128451.617
Acipimox 33438965.92 33759378.6 34367855.13 45732528.58 47383180.54 173965.9904 60286525.68 62933655.93 63273074.5 60508736.32 59474890.88 58092222.65 108248.7251 139316.5327 153091.6171
MFCD00020424 39692076.1 34773374.8 35455904.7 13870822.41 14670514.78 243887.6541 38910516.49 37442493.36 39961275.33 60609185.92 60251801.76 59369602.21 17985.94598 18540.91232 19480.2576
4-Nitroaniline 34967187.85 36352990.68 35717039.29 58504418.16 58771052.58 17323293.03 29346003.39 27835254.97 27833521.06 54888752.39 59679990.54 57678728.63 127388.3913 2521759.918 2296746.068
Medroxalol 31090352.82 48034172.32 51543025.62 47384453.07 54808452.72 58598853.14 36283463.48 35565316.32 43858220.47 55878303.06 58834368.04 56095323.95 12058.941 14502.84575 14527.55706
Butyryl-L-carnitine 38454342.2 42295974.45 39708260.06 40931076.23 42498734.56 676259.233 40376268.01 41492705.21 41282082.78 49563287 50213871.73 51625600.62 96686.7094 61123.54989 45755.1042
Dimethylaminopropionylphenothiazine 39777988.38 43485472.93 40883203.11 43211358.77 44608829.5 60709714.7 63383002.69 59072024.14 61867053.19 34618875.13 35374852.85 32127918.99 15192.86113 18388.95935 19209.84606
Imidazole-4-acetaldehyde 34545361.06 32719558.62 32647641 50293087.46 53311502.81 14081291.77 26073067.98 24293260.76 23476319.87 47770644.97 48146614.95 46494613.53 86612.75519 1076640.659 905424.4385
4-phenylsemicarbazide 34545361.06 32719558.62 32647641 50293087.46 53311502.81 14081291.77 26073067.98 24293260.76 23476319.87 47770644.97 48146614.95 46494613.53 86612.75519 885328.3397 636963.8495
"N6,N6,N6-Trimethyl-L-lysine" 25926717.01 25227220.66 25195174.44 33789014.61 31514071.24 30331451.22 33277491.06 32422750.92 31669838.07 52260010.05 52969566.58 51338884.56 128464.2089 97510.13404 137338.8315
"N~6~,N~6~-Dimethyllysine"
Pregabalin 35411081.44 35705982.59 35522339.89 63722393.81 63316644.69 57191972.51 7180432.754 7641364.766 7533243.229 11607674.42 11853461.15 10936209.98 14286.36929 97855.74772 22746.80485
1-Aminocyclopropane-1-carboxylate 10978636.7 11026075.11 10994367.56 15414005.4 15444301.24 8337484.559 12294559.08 11598027.49 11584668.67 17951201.52 18136489.2 17690037.68 348696.3432 673294.5598 817356.7401
Indane 2042542.022 1809894.74 1221668.947 1534715.614 2165747.09 104025100.3 1729315.581 1354397.799 2734778.122 1592741.927 1091645.144 1603016.493 709555.4603 554687.7131 551788.2635
Ectoine 15096434.43 16618317.69 15689537.95 17789633.01 9799197.23 1220361.434 23619566.42 23928786.51 23968003.23 25516448.77 26235954.56 22397523.1 203003.4971 155825.0938 289698.7993
(R)-3-Amino-2-methylpropanoate 16936931.29 16279174.94 15567706.57 23322034.99 26374692.81 39949138.62 20666385.49 19539708.2 22437710.07 21057305.75 21351679.9 21142038.26 1118231.77 2490734.103 1652819.298
sn-glycero-3-Phosphoethanolamine 37263146.63 39929467.8 38825503.84 59659030 60214045.81 314385.3386 28803042.37 28844907.86 29524623.72 30570569.32 30762032.55 30082222.49 9846.535436 142325.1923 84121.83264
Thymine 8899715.105 8985496.468 7701854.961 12141043.58 11519652.66 1123816.101 29166363.6 27148357.74 32287902.92 39011217.68 38968234.72 38811997.3 72066.34819 99752.63576 104249.1328
2-Hydroxy-N-(2-hydroxyethyl)propionamide 1730570.697 1540739.806 1482060.892 1375264.688 1567347.245 31158405.01 3984100.948 3819503.849 3974513.656 5499124.812 5437881.193 5178180.366 95613.48643 276356.5707 414070.6955
Cytosine 13848318.84 13764091.84 14160496.84 17424401.45 17341726.01 525945.5178 40747707.76 39348289.54 40151101.69 41534488.1 42331754.98 41238205.5 77745.66955 402830.0795 468247.8583
4-(trifluoromethyl)nicotinic acid 58289679 60389485.81 58932108.11 55142585.6 56940910.35 145175.526 57529893.88 60013882.44 61171439.87 37817312.42 38882201.83 37178981.71 38982.35205 2042715.727 3470445.809
Primidolol 23418523.35 21862690.52 21229372.51 2822187.546 2836837.258 240429.9059 7802776.954 7707783.646 7666603.152 25570530.04 23551379.9 23252618.14 30936.82937 41833.81216 41603.35169
2-Ethyl-2-phenylmalonamide 29012720.19 26153505.21 28214550.18 11626051.33 45973219.79 87290898.49 21337708.12 22670668.64 26243619.38 32646083.77 28551956.35 31408256.21 15744.93613 19234.13228 18973.94327
N-Acetyl-?-D-glucosamine 13823177.29 16987052.67 14001522.1 21389984.85 22956022.86 238335.6624 35062346.51 35589092.46 43447964.63 50221782.41 48443710.82 47763300.83 19951.77597 15097.46907 15712.35776
Tetramethylene sulfoxide 43414914.13 41373365.42 46176094.75 15111771.25 15752986.83 3562301.831 56249055.4 54019851.41 55301209.45 33394711.59 33695178.56 32763714.48 22310.66257 27149.40703 28789.71589
D-Glucose 6-phosphate 7658152.418 9787513.056 10078486.45 12735882.91 13989983 83034423.72 7540174.872 7899903.439 7280325.415 6819805.802 6964896.566 7182526.344 117831.9744 3509148.707 5080008.521
2-methylbutyrylcarnitine 32105623.97 30397948.52 31589734.07 25029966.39 25661893.01 394724.1346 31827982.04 30102325.7 31777298.84 40882581.52 41256578.07 36565214.28 311400.2241 184688.518 157012.9489
NPYR 30821971.13 28217279.01 27751113.55 31080607.64 31445715.21 4851092.348 26941414 22830805.53 23076225.89 28102451.78 29137787.55 31672090.51 281310.3903 368417.07 337465.9901
2_6-Diaminoheptanedioicacid 15823687.32 16370581.21 15854715.94 18069054.1 19072382.95 1400753.58 10318223.29 9310118.53 10893030.33 17660684.97 15313547 14463541.05 24162.71238 22891.00491 22726.24741
ser-arg 29390965.31 28787824.33 29117134.97 45111223.69 43991102.19 22794362.9 16715964.64 14823610.32 14616002.15 29011393.08 28627295.73 27393169.53 32458.96436 51813.58943 20991.80441
Indole-5_6-quinone 24291674.92 26360594.41 23241102.36 39475679.36 41278009.45 79344807.95 19289315.12 17202086.12 17550204.48 22772269.22 24564642.2 18967323.08 25748.79945 481058.02 249045.5006
3-Dehydroxycarnitine 10096031.01 496600.6713 10099564.63 3523243.123 3331202.364 15027269.86 40346482.27 36575176.35 42468063.1 23946775.64 26027032.8 25946328.26 109101.3039 131991.65 130834.9323
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 51450414.75 9330224.346 4168703.215 13524222.88 8110809.336 1599836.419 21558968.7 13364721.19 7204492.28 6806667.078 3885015.71 3927485 19514.16106 20534.64927 21535.03482
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7703 Da]" 24292056.27 24418338.17 24342129.04 22394210.49 26641485.85 5754034.442 26863057.7 25859621.3 24910739.92 26386053.35 27623465.37 47067516.79 8194.789927 184546.9108 9987.890238
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 7400754.789 7529048.181 7501619.721 12034776.49 11990477.02 8187767.076 8981153.155 7905706.127 7617060.973 20848763.58 21477654.29 20583572.57 35613.49495 21549.38907 27864.01121
DL-Serine 20217086.22 21134432.45 20913013.89 26916483.9 26858079.49 10305473.13 30573057.62 31680506.75 31407141.95 41451882.41 40903811.21 40299937.74 25032.51717 91074.54817 24434.49287
(R)-3-hydroxybutyrylcarnitine 11655131.9 10770831.29 11321826.66 12970267.86 13321699.26 1138613.988 12814699.31 12559202.25 13112864.65 18024729.09 18770809.78 18108720.12 19914.8771 21705.84104 25460.598
5-Methoxybenzimidazole 27885560.44 25405288.57 30796339.63 20212532.87 20398687.72 9376730.175 35036415.07 32597755.78 32259949.81 25733792.41 24089923.84 22147254.34 15319.62864 30026.96184 19691.81028
Leu-arg 14872964.69 14455441.32 15036022.61 1519871.695 1366362.687 72419.34191 13440120.14 10670141.64 10546905.1 26992991.28 34791200.85 34072765.38 15193.53421 87773.05348 27313.87351
[Similar to: IRH; ?Mass: -169.0853 Da] 13708660.3 13282995.85 357947.6273 1432735.798 1288027.628 60302.98463 14018037.1 11600628.39 11000415.58 25773276.99 33219114.06 33574786.99 12626.08553 87773.05348 27027.22625
2-Phenylethanol 11862997.62 16530511.27 3423615.108 16510069.66 15519451.03 16870900.88 33588740.12 29194231.56 32618426.86 36084752.67 35097538.04 29191782.74 919439.6529 1193099.638 1301022.508
DL-Carnitine 6245276.274 6148521.418 6461898.666 12375618.57 12931219.12 67941626.15 6502535.724 6037960.64 6107801.377 13569295.92 14085008.31 13980983.94 900033.7028 1443138.539 1146794.688
Asparagine 4483895.945 3852724.692 4400130.889 7595802.938 7568640.257 1393975.569 9746790.213 8412936.915 7945777.615 17226744.07 18211446.58 17975790.92 60380.64889 28354.80479 142715.6174
Putrescine 22046005.3 21531685.79 5368698.727 22515064.5 5259675.955 29525121.24 40922871.78 45294094.59 50001416.6 22773477.54 22527371.8 20306120.65 785478.6191 3925477.999 4434476.173
7-Methylguanine 42166780.48 45390216.79 42285504.32 24957728.65 25682559.91 563646.5044 33443369.6 32915731.71 31552923.21 16848928.23 16501325.02 16445012.6 37352.7196 42859.32391 59829.81066
PLK 20219576.06 19383820.84 19134777.85 26581806.21 27151794.59 45938398.32 22556775.4 18591148.15 19727950.87 27378638.9 26402092.31 25333665.25 252046.2182 2572389.545 2651489.415
Arg-Trp 12369113.84 11917342 12269151.56 13578634.6 13850923.6 959142.4962 16378473.36 16358810.56 16724391.94 34052385.53 34276995.03 33239576.01 14216.76599 13279.04153 13814.14047
Propionylcarnitine 18398631.3 18845337.71 18408962.07 23238587.56 20129206.08 1640849.892 21299798.76 21739544.55 21785791.17 33301671.66 32550567.69 30915240.1 195435.5411 99630.00182 124367.2986
[Similar to: PEG n7; ?Mass: -0.0002 Da] 23928592.62 36041102.57 31895563.3 32816825.65 26897037.68 23639722.96 31008273.98 29485397.66 20370463.85 30512433.79 30052863.54 26647324.64 3501641.682 3833122.593 3845486.357
NLK 8432990.383 8505634.544 8834375.511 16598085.55 17640382.77 942897.3249 6975084.697 6155521.375 6054564.704 23777549.63 24375143.21 23132230.75 26373.14773 10606.45574 11110.14025
"2,2'-Iminodipropan-1-ol" 23392734.71 23230633.55 23872737.67 19719505.5 19783110.14 11084544.62 10617198.28 10769416.19 11066316.05 9789075.986 9512856.692 9569765.547 226674.0691 99455.77536 194447.6818
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 5890930.135 6089185.456 6037032.257 8020392.507 7611036.316 789074.3093 15964643 10587852.93 9815175.152 19972569.41 23046884.68 22218803.3 17539.5119 55372.57223 17275.36537
N-Acetyl-L-methionine 4799991.695 5047207.158 5739395.769 6291915.046 6806601.013 706598.9399 19562791.72 19336484.38 19832006.53 28388133.91 30478385.27 27960873.53 99973.47176 119437.2035 119888.7817
4-[(3-Acetamidopropyl)amino]butanoic acid 24924151.85 25148501.44 21926179.51 16391161.54 18262526.78 722904.5651 24941799.3 21225248.72 25295800.42 20230768.26 21743145.7 21243629.04 78748.73506 21933.66765 40483.10958
6-cyclohex-3-enyl-5-nitropiperidin-2-one 6928794.262 16895540.21 9764506.3 1739611.887 3765344.736 469701.9708 14650428.31 10453063.02 16625958.6 20546335.01 18737943.31 28587415.19 24507.32014 29649.32628 30349.14586
Pyridoxal 15163609.55 14068375.31 12956631.3 32758469.46 34026861.47 15683776.62 16803522.44 16479517.84 16056194.17 27589552.76 28592848.83 26070815.47 121816.8882 2476068.529 140109.7828
Leucylproline 13688143.3 13403490.38 13733666.94 15635161.7 15674141.16 7274951.252 10016029.73 10126551.48 10100731.21 11796217.03 11155115.69 11626612.36 32679.11795 226361.9679 56589.69975
MFCD05863969 19071920.08 5355066.568 2890760.185 4404541.509 4822769.055 55194205.73 4109432.479 3443631.284 2572713.902 1605809.608 1277478.677 960098.5672 16058.88497 19437.16725 20304.84617
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide" 22431495.14 34352054.01 22317168.7 22565874.69 23039598.79 1094575.095 21824162.84 21089199.04 22280609.27 12098788.07 13770207.48 11972255.54 14327.481 16047.83412 15858.8187
Histidylglycine 5497917.15 5123292.544 5213104.169 6217113.234 6134865.42 3100961.161 13458469.01 11943204.11 11611444.72 27471494.19 28406704.32 28479081.96 21522.02436 17942.49427 16227.27222
L-Pyroglutamic acid 12843822.05 13799231.98 13941239.84 21631358.45 20302611.43 1841226.179 11000323.93 8246150.812 7920618.144 21240507.34 21258142.55 21781571.89 3080859.84 2065106.083 2006733.36
S-Adenosylmethionine 4218720.53 2969777.228 3828509.562 6986347.893 4365670.084 1842579.15 6488055.502 5041631.911 6453658.651 16431728.41 25875199.03 17353200.85 106156.4149 93676.93372 64406.99372
Threonine 9387491.154 11779175.17 8681590.122 10703756.48 12010813.4 2560615.401 4191312.819 3824529.212 4445729.328 8690250.64 9670953.969 9547418.004 64667.03179 176091.3825 261406.8104
D-(-)-Aspartic acid 2865437.96 2861416.22 2945942.372 4518161.768 4222669.427 10657893.34 17782895.54 5743811.896 6188563.667 29337993.06 15157685.64 13206809.01 35625.14174 2537040.98 849296.9419
IE1225000 16605552.78 1046983.543 28118244.57 27761151.47 24147837.82 16181106.26 8897215.029 5460579.737 14875549.4 18833682.83 16748113.84 24951813.7 10384.28916 8266.46799 8322.450666
N-(6-Aminohexanoyl)-6-aminohexanoate 7588503.65 7061970.378 8485458.023 1854339.559 1620107.671 369697.9154 18540044.75 15493592.78 17953408.1 23044407.24 23060845.98 21363307.53 46421.23139 27793.13575 28389.68727
APM 16260585.25 16135415.87 16078794.09 12599948.71 12738430.15 143879.9057 8860946.789 6734220.353 7141767.3 12949855.82 13872080.99 12517047.42 161204.7979 32553.47958 110099.0296
6-Oxo-pipecolinic acid 10000805.97 9955415.215 9866999.923 8269395.303 8425284.538 277741.0714 8330544.384 7559882.466 7645564.234 13354969.21 13896169.34 12846048.5 79390.52078 22939.90343 56368.41231
Carbofuran 6401379.661 6836227.298 6891021.555 10530710.51 11685625.73 26444636.09 9007196.694 9448956.135 10473497.52 23868737.65 24289419.25 22689016.56 26236.00422 16468.32563 33945.38915
N2-(D-1-Carboxyethyl)-L-lysine 3593408.315 3321913.664 3301034.03 3342311.124 3436225.218 545809.1851 4223088.565 4106056.561 4105025.381 5071493.687 5234052 5106715.628 15626.27562 14919.01584 15312.23828
Myristamide 15165478.43 1834243.861 2086664.44 1361448.797 1425276.757 3097705.699 19791154.17 17239777.45 20008411.94 14965576.13 1770782.329 13302879.9 2972366.367 2486038.226 2544169.066
2-Hydroxyphenethylamine 7028345.784 7814390.187 8362608.84 6798369.665 6549265.014 29040609.53 12989918.07 8777763.773 8880424.476 9303516.378 8789759.652 7547102.702 173068.1968 377639.3616 270767.4293
Aceclidine 7028345.784 7814390.187 8362608.84 6798369.665 6549265.014 29040609.53 13044812.05 8777763.773 8880424.476 9342461.724 8825837.007 7547102.702 683747.5918 1016626.064 937389.5239
5'-Methylthioadenosine 6967374.612 6469878.194 8511305.994 12691196.33 12968604.3 724641.6401 10327286.37 9950425.988 12334305.12 19592406.77 24223363.51 23038731.98 16083.75145 21301.08818 20802.40288
N-Acetylornithine 8183230.545 8243233.839 8896196.32 5569304.759 5547707.292 580074.6657 7542261.591 6985711.385 7304208.001 5904924.459 3779490.025 6356284.703 34164.19561 51764.68702 66909.07112
Palmitoylcarnitine 27944697.14 6244084.588 2529635.579 7237289.306 4749437.581 10124228.14 2871800.604 2008582.471 701242.1411 3804365.866 1512897.487 1812333.892 24934.96116 33368.78055 31319.6348
Cytarabine 6520870.122 6488398.968 6761459.684 8429105.167 8461067.189 283550.3816 16677232.94 16314302.91 15723030.28 21646586.18 22862106.62 21506973.6 15433.7591 10628.45349 10726.61151
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 11208893.33 23661570.31 21764049.7 19716718.97 16708265.95 25290515.52 27348082.4 26322498.68 25825024.89 18550330.77 18341778.01 14725687.67 295491.4145 331378.261 377586.2412
gln-asn 802878.4029 768595.3161 767980.0642 313402.3114 269132.2857 52851.66359 12322464.9 10288416.91 10675328.62 21763808.53 22657316.98 22013033.37 13059.70672 12000.97007 12534.5052
beta-Alanyl-L-arginine 14912332.74 14927356.73 14188475.64 14636968.15 14804945.75 4186245.514 9648656.335 8578192.614 8504103.703 17785166.45 18296200.24 17063959.03 21848.41685 84819.51872 48917.69842
L-(-)-Methionine 6089811.884 6211460.563 6128323.823 7379613.601 7245823.209 5004405.371 13833448.06 13653937.81 13842770.5 21699209.54 19631367.27 18299394.25 57494.00408 33781.37173 21383.27416
3-Hydroxycyclohexanone 8757950.386 7110996.374 8894498.271 8374781.339 6482358.876 16744404.25 11925060.05 12714149.08 18423462.6 15523051.69 17909913.87 9881758.97 1862059.337 2422436.907 2747203.858
1-Deoxy-D-altro-heptulose7-phosphate 16832387.23 17564454.12 18493926.34 25567235 25612242.74 4711543.27 7193752.214 7070898.315 7042580.064 9134176.699 9289536.935 8747383.399 12296.06349 11299.2346 11801.5722
Homoarginine 6005120.911 5463762.497 5185169.86 3696646.528 3834000.371 2266674.198 18133044.27 18249811.74 19078993.86 21732683.39 22371484.64 20585622.19 21793.12116 20545.67871 20740.33027
S-Adenosylhomocysteine 12946196.37 13161207.16 12695048.57 20325735.86 21104314 193877.4084 11747437.44 10568445.79 11565192.41 14851879.66 15730232.49 14853156.15 22098.3112 20927.22881 21570.38479
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile 21026815.12 20684633.74 21994339.7 21357653.45 23087058.07 66806.52864 29476867.6 28633805.67 29292372.31 14903482.26 15746468.58 15278113.74 13535.63307 78434.00654 52955.25784
Uracil 8181942.677 7989719.274 8468964.387 11530522.46 10429069.89 505855.2951 16340440.57 15927224.82 14097284.51 19292194.11 18181493.4 19571881.07 60298.3207 93589.98901 129683.5594
"N-[(1R,9S)-11-(1-Acetyl-4-piperidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-chlorobenzenesulfonamide" 26443838.73 27804365.77 27334046.04 19338761.48 19660896.02 1851821.026 8466958.454 8818206.498 8930149.475 9858742.828 9729473.095 9479930.172 14335.48028 30962.83211 227084.8371
"12,13-Epoxytrichothec-9-ene-3,7,8,15-tetrol" 9297673.442 9614148.231 8992284.604 8162926.022 10405798.72 4610906.224 16589645.55 10712699.34 10922237.39 6280594.099 5955520.232 6581049.282 3375.97338 4005.271186 4609.944402
4-Coumarylalcohol 5985907.5 2266219.24 5221859.629 5233197.324 4163974.345 11039683.7 7327853.108 7674595.394 7015494.328 7193016.072 7510184.882 7425413.946 511929.7937 616067.4872 604903.6591
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 14590209.09 8138497.314 12343428.32 11933961.02 8473294.734 20284145.69 18915241.54 19784484.32 17946454.98 17738202.74 18170007.33 18147881.11 1510814.597 1412418.846 1364756.073
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0423 Da] 14822616.82 12242859.23 14840117.47 17699546.55 16758090.16 2930190.303 17504400.87 17619715.25 19237120.68 12656469.05 15657310.19 15253811.72 190787.6695 521270.544 1096995.587
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 21.0157 Da] 14822616.82 12242859.23 14840117.47 17699546.55 16758090.16 2930190.303 17504400.87 17619715.25 19237120.68 12656469.05 15657310.19 15253811.72 165925.3326 603282.5147 1096995.587
4-Butyloxazole 19142125.87 19014659.25 19073182.41 13036308.75 13025310.17 12151280.25 15459795.19 6101873.768 14628008.55 12533461.97 12319676.54 11633258.88 669164.798 617991.7174 661505.2954
N-Acetylneuraminic acid 5327827.667 5634598.733 5696711.119 9387182.665 9801010.237 12905484.57 5199949.638 4688788.748 4644361.498 8564080.814 8668124.85 8502111.455 110564.3068 665224.0152 614132.5181
Ornithine 14281106.81 11990876.37 13893884.2 16474019.63 19054048.92 3911514.717 9651097.328 10067636.91 9807562.209 15032006.33 14001504.52 12604966.67 39389.90877 390954.8413 196806.954
1-Naphthylacetylspermine 8744020.531 1857951.547 1560042.177 1752417.473 881294.3975 35676116.13 1714117.173 1333242.243 796676.0937 430950.1333 593194.6541 302400.3368 12139.46549 14693.22568 15349.13413
S-Lactoylglutathione 7564835.847 7622072.018 8177155.623 11084869.54 11441064.9 1889717.773 6795841.829 6515571.846 6149592.82 13361010.66 14039187.35 13258755 12941.97787 13617.4343 13936.77987
ile-his 4262944.923 4509842.237 2708708.759 6116515.711 3592318.707 199412.9071 7163710.322 7142319.855 7229802.67 19056275.78 19392348.44 13411458.16 28316.22052 26260.177 27318.37031
mebutamate 5188535.962 4380508.369 4525540.872 2778948.384 2858532.639 278034.0391 17790967.47 16850353.67 17719279.58 16827757.1 17426877.39 16528370.89 20880.57663 22216.50473 22377.4825
D-2-Amino-hexano-6-lactam 1222473.391 1424227.605 1259913.013 908694.869 1134438.32 33085587.84 2241099.864 2858598.089 2308063.9 3124604.778 3128983.679 2983137.75 962220.8534 309234.3912 324540.1949
Val-Leu 3930320.202 4126547.053 4156716.226 1081539.63 1271015.612 250666.5343 9125300.951 8866755.292 9059571.858 17163174.63 17988353.32 16782434.34 31752.75331 11628.58607 9591.973142
MFCD22416941 21638447.42 5198052.154 1770725.575 5370035.253 3705823.501 9460496.558 2522568.027 780597.752 361556.7953 4305860.828 1732291.331 1974621.84 25524.46316 35077.84787 35014.19714
Acetohydroxamic acid 5762633.817 5624199.256 5875027.4 15575142.35 15765222.58 3739979.783 12242413.23 11612956.19 11206496.64 14156336.82 13440144.31 13241739.45 54144.35959 102269.6572 537103.5886
(S)-4-Hydroxymandelonitrile 14425271.5 7515829.697 15235729.8 18370231.86 21324912.2 22206146.58 11737735.37 12224246.17 13984140.57 17172348.12 16694483.25 14529166.1 28040.70845 33497.26496 36171.66157
3-Amino-3-(4-hydroxyphenyl)propanoate 14292219.86 15479747.33 15169478.72 17813472.04 20678602.76 21941265.01 11907787.85 12401347.06 14186738.24 16888664.31 16237738.21 14079618.9 32488.23307 38810.25164 42553.50934
Butenylcarnitine 7432514.288 7606411.601 7408794.967 12766174.57 12347230.93 3187878.247 8532747.034 8108719.865 7450621.701 15654322.01 16385699.59 16040023.64 34647.91167 98802.48058 24347.52421
Methylimidazoleacetic acid 1623048.16 1221641.183 1567219 5261753.607 5092974.714 2787137.963 2104180.672 2450764.188 1992309.865 7036573.492 7128440.867 7224993.871 650122.3506 299447.7394 296075.5977
Pirbuterol 13835491.47 12774466.67 12240704.26 11758027.18 14833244.85 11479941.42 8941846.281 9406152.032 9597550.614 10459268.69 12026580.06 9509801.212 19568.46689 21918.12438 21659.96721
HC blue 2 3756913.679 3188390.453 3849362.648 3996951.41 4767480.087 5133648.3 10361246.94 7464429.466 7582704.417 7153934.159 6416085.307 7239016.992 3385.298015 4016.333978 4622.677337
D-O-Phosphoserine 8971162.082 8995473.35 8846910.788 11731084.8 11840877.28 6381969.403 8222948.245 7992524.643 7327602.037 13521039.43 14073763.48 12655882.03 43361.48058 360560.8835 34383.25372
2_7-Anhydro-alpha-N-acetylneuraminicacid 3046416.44 4064753.12 3810833.039 6472938.469 6446001.499 20322662.79 3792317.132 3180538.294 3240540.508 5601039.285 5837936.175 5407606.053 170253.1636 561723.7302 500362.7412
Onapristone 14083035.41 13566536.76 15031203.33 14471266.59 14408869.34 362889.4589 14999622.09 14954236.82 16523712.03 11678876.15 11758126.52 11022633.4 26191.6025 19447.61158 19115.97511
chavicol 7871392.943 8459935.665 7199859.433 7112268.495 8027570.385 1993842.967 11810015.01 9265213.447 8728498.163 5277346.143 4817730.123 5364641.855 193921.3136 231869.9556 277533.5917
Nicotinamide 1-oxide 8259450.745 9221634.829 9310000.573 9673798.902 10195736.22 549325.5748 10576569.72 9977633.866 8922390.701 10602649.91 11382419.57 11571530.03 63565.13093 98287.50369 100580.2793
D-Raffinose 17992265.67 17066730.04 16856196.51 10530534.14 10278909.96 126323.988 4558591.95 4688408.399 5155729.264 6210654.718 6268873.235 5623846.055 15657.09275 13229.65765 227084.8371
Coniferylaldehyde 2234786.159 1965609.396 2203709.033 1414776.891 1339693.892 352784.2436 8815591.112 7784513.046 7797415.199 14224150.77 12549710 13237798.41 51267.36145 62361.80927 87431.15296
gamma-L-Glutamylputrescine 5051969.378 4820223.165 5722934.469 5915155.837 5696439.106 2791125.917 4655461.752 4073374.058 4621886.783 7602899.195 6914612.43 6763792.9 23749.74962 27223.98168 19722.66767
"3,6,9,12-tetraoxatridecan-1-ol" 2441120.466 2331001.951 2494258.7 2324842.422 2551651.481 25690592.63 1476552.113 757826.9877 853296.0824 834928.9125 754664.4226 607941.812 227621.1872 95680.4836 384024.0823
2-Hexenoylcarnitine 4742127.649 5331496.807 9447698.605 4311237.662 4461268.982 290923.3555 4809199.371 4617885.279 5018171.444 5389339.362 4816040.28 4927023.459 28896.79183 26067.72011 25080.91013
1_5-Anhydro-D-mannitol 6644017.577 6679510.378 5831525.066 5897282.386 6981984.195 1265129.767 10331825.45 7409510.227 7840274.953 4513835.944 4410595.629 4401704.964 2899.528112 3440.01421 3959.350944
EKK 3076856.238 3205139.508 3276302.941 4061033.98 4014560.491 1802873.112 6914181.648 6098300.049 4173596.267 13635663.08 13693357.53 13118851.04 24792.235 17884.85938 18152.48325
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" 3124578.577 3382022.381 3254707.021 4515407.888 4545362.233 1010078.998 4523408.875 3735552.562 3717024.491 6916672.097 7183732.367 6945961.605 290478.9078 351199.8189 364354.6772
N-Acetyl-beta-D-glucosaminylamine 3768125.294 3753981.127 3372349.047 4201132.776 3974536.583 391164.8511 9528124.754 9528302.917 10156491.21 12931241.05 12265167.68 12149975.49 15104.65456 10744.6262 11136.69214
Dimetofrine 8151858.509 8411890.327 7387057.514 12529703.29 12766444.39 217507.5964 3962824.673 4127464.611 4138120.007 7908845.687 7682367.745 7862262.273 241186.2487 57640.54449 22720.42247
D-Ala-D-Ala 2592021.732 2402267.194 2418938.221 2772646.315 2646024.687 191187.2623 3677781.56 3227516.013 3718596.358 6292516.989 6588208.174 6346304.508 113419.8613 21381.29593 18201.25729
Valylglutamine 1477319.953 1443965.587 1491976.77 1374296.704 1198206.377 63963.70957 2130904.847 1794804.13 1701453.079 10151453.5 11409272.12 10000843.08 10773.88539 9922.990966 9605.800451
N5-(L-1-Carboxyethyl)-L-ornithine 1456440.774 1348917.912 1327676.346 1138833.408 1187342.456 153083.8398 2610720.61 2315564.882 2312704.476 5174205.605 5257947.563 4990896.366 101386.3658 32986.99133 11987.80234
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 3524580.098 2349368.626 3376148.594 1878945.511 3729853.465 2552453.119 5159683.818 4410508.433 4513189.651 11444675.41 13725965.13 11557923.74 44766.023 41918.04339 41004.43761
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 3573254.688 3451248.559 3292510.806 494756.9776 548611.4796 417096.1912 5297078.879 5085411.871 5144287.064 11961827.94 11812264.17 12708044.42 17585.19697 12509.14858 12965.60104
4-Dimethylaminoantipyrine 3713054.151 3849444.115 3804062.288 2332825.402 2211770.215 1636681.311 3964971.56 3692390.558 3747573.018 8212534.111 8396738.54 8224749.554 27882.61659 22322.21166 22615.83309
MFCD00153469 8974099.151 8322389.574 10271862.49 9434503.552 10018489.89 6675712.464 10252698.47 8373133.756 9982018.199 10104248.65 9377378.016 9602769.457 206373.8749 243698.3503 249318.5303
N1-Acetylspermidine 3146966.082 2909809.683 2926069.19 2834007.056 2753959.058 6620861.077 8056203.73 8212086.124 8681095.731 12429241.22 12644119.1 12276426.32 25426.26832 28833.62509 44086.60895
CU5774000 10310330.7 9294450.65 9411435 9450951.273 9093833.373 25480495.54 10238518.37 9691396.176 9690922.837 9537913.12 7938982.206 8100676.887 1112230.353 1541633.213 1615858.349
leu-phe 4278358.54 3762527.138 3840216.189 717994.7897 806603.0619 18710702.29 6384180.774 6317680.273 6310576.234 12133736.4 12016013.86 11867229.82 27692.45565 28546.92173 29993.20526
Hexanoylcarnitine 8573069.267 8223543.048 8406269.381 7894863.027 7853787.232 204783.4079 8564827.695 8365748.198 8350688.757 11237235.05 11456654.95 11360092.34 52369.25337 27456.8749 27884.62588
C8-HSL 10245115.1 11614547.1 10429852.88 9240182.137 9869460.336 8992891.227 6477526.21 6721857.449 6388287.741 9687418.662 9332588.782 8210277.115 74879.11994 32038.85561 28701.49217
Acadesine 6456150.199 6684895.693 6715399.958 3249968.326 4300422.088 303659.4298 16058798.47 15896445.13 16463411.27 7592850.778 8139166.538 7573934.108 25455.59027 26786.78404 28091.75456
"2,4,6-triaminotoluene" 9500326.731 9759981.973 9218528.824 6871199.484 7553292.509 5125533.6 8643832.548 8394804.09 9014183.573 7727838.24 7683882.458 7770062.47 60526.85093 76016.97844 338864.6782
"1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine" 14934856.68 2576819.439 1178410.75 2792804.82 4101483.946 582815.7189 1837990.055 2702188.961 1680976.162 4076398.922 1654407.282 2499978.132 24577.60895 26251.94195 26415.04767
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0424 Da] 8861664.067 13518391.68 9088487.652 10815863.23 9456426.639 1280540.977 12893287.63 12606248.79 12607069.68 11971989.21 8980021.95 10104340.58 581480.8534 1404067.688 1772738.009
N2-Acetyl-L-aminoadipate 3620721.177 3804984.55 3693922.302 4485804.107 2446416.713 804080.6304 6713594.518 6971113.197 7173138.044 8550216.574 9613324.523 9358545.93 22444.1975 31511.27125 42466.9337
NP-015114 5672228.326 5651285.944 5621068.779 9897142.158 10079417.22 1403296.303 5425058.804 4979340.426 4979720.019 10150150.17 10660519.29 10610763.15 20163.2673 18619.12522 19004.00876
Phenylalanylarginine 2939296.268 3131323.679 3119455.647 1456041.083 1203005.65 71142.18461 5154011.497 5325447.815 5956261.667 11668747.96 11649064.76 11311439.54 14544.42498 14568.25261 14268.48655
3-Amino-2-naphthoic acid 4080853.481 4294264.621 4733595.645 8791923.075 8816775.097 5716293.217 5787300.768 5901105.614 5651985.456 9797038.557 11808845.23 10019058.57 19190.63368 23542.66294 24625.60649
"1-(4-methyl-2-pyridyl)pyrrolidine-2,5-dione" 12446189.33 12386631.42 12370408.87 8077199.015 8626418.538 223960.9165 14749096.36 15549271.8 16054690.61 8605982.377 8528717.599 7904406.474 33038.51152 31433.02595 73419.40994
"2,3-Dimethylquinoxaline" 5531729.345 5604583.463 5277722.666 6263134.02 6242966.827 391757.0706 7887567.285 8410268.146 8108942.186 11461590.32 11845925.48 11239774.16 15734.87942 11121.15366 11601.3582
arg-leu 13901116.08 346269.6612 362197.0926 319490.6716 275494.1914 69166.08178 533537.4581 429892.0135 583009.1892 1071179.404 1025554.616 1008806.245 15278.57574 87773.05348 16118.85944
L-gamma-Glutamyl-L-leucine 1634610.69 1586941.412 1566250.526 574534.0001 707282.7584 275923.2836 2674612.208 2710084.549 2636242.194 2715297.011 2888413.198 4205714.35 21010.06757 19347.85516 19460.31314
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" 6453986.512 6582184.845 6446330.286 10084319.81 9736796.264 4824473.593 4711988.766 4612808.618 4784552.463 7717451.468 8418620.924 8468634.776 14984.75293 13977.1122 19934.7464
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" 4707857.956 4783001.105 4885144.522 6864563.521 7110308.859 5050228.954 5032337.834 4543172.607 4819272.979 11003106.5 10974579.1 10693520.81 45088.42248 17524.1222 16022.23899
Pantetheine 2504267.749 2177621.115 2758463.011 2422416.887 3288922.819 1436129.063 6575915.06 4664032.147 6101204.334 4514987.824 3853044.97 3767413.346 2940.962401 3489.172052 4015.930113
Istamycin C1 7990224.591 7625716.817 9165368.238 9359426.146 9228235.316 1339754.082 11143733.17 9961951.975 9940088.954 8299127.465 8096253.25 9509189.705 42102.89005 141896.1283 147645.4551
3-Mercapto-2-butanol 8435416.095 7130000.628 9239102.44 3174768.993 3776962.402 836919.4132 10179238.54 9099769.414 10037739.55 6355048.771 6841253.023 6182621.323 18481.8181 22777.78285 23710.44659
"N,N-dimethyl-9H-purin-6-amine" 8165372.362 8574418.236 8403735.389 5063698.179 4945751.256 5585277.507 8241402.604 8158641.747 8642430.908 7755766.24 7643618.087 7898942.933 14588.08322 14704.88554 15238.38301
3-(Isothiocyanatomethyl)-1H-indole 5322165.707 5625085.798 6251166.444 6694084.78 5684497.155 3848942.496 8504658.219 9267227.21 9339761.818 7115428.736 8130645.474 7043615.613 14997.28164 18152.23611 18962.55545
L-gamma-Glutamyl-L-valine 1680508.602 1507963.024 1635794.648 1422613.098 1942850.586 2478339.405 7152072.983 4161126.7 4617564.646 5615640.143 4984887.117 5080565.792 4275.107464 5803.272226 8573.119731
4-Indolecarbaldehyde 4950561.219 4639787.449 5036860.169 5817691.505 5515945.952 404155.358 6502883.839 6637499.777 7009876.074 10301249.86 10269256.74 10221884.58 15241.07915 10841.67121 11237.27827
Valylvaline 1797721.281 1887216.481 1907230.872 1172549.024 689560.4683 265850.6007 3619181.497 3437768.711 3561175.798 5530214.87 5199887.252 5158403.779 33555.64969 46467.36002 47499.1562
"2,6-Dimethoxy-4-propylphenol" 5037555.538 6302340.961 5936340.679 6662302.226 4232400.409 10451019.59 9801263.816 8629905.938 9616812.192 8891071.866 3277300.118 7118291.527 857548.1469 1099633.762 1127453.336
THTC 1377099.63 1539988.111 1574870.548 820589.306 1865798.103 632367.622 6415648.806 6082609.854 6012643.268 8945162.195 9434082.564 8517165.528 88676.81484 105941.2122 106341.7636
gamma-Coniceine 4251754.828 4206517.139 3790331.476 3261988.355 4287292.453 789744.0171 9492765.715 9653329.377 9287733.398 6491125.015 6710428.23 6525408.256 884195.0173 450226.7074 476600.6578
"6-[(3S)-3-{5-[4-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl}-1-pyrrolidinyl]nicotinonitrile" 5979590.34 5811002.218 6184881.624 6941227.318 6475445.995 183598.9737 6829056.345 6615083.677 6608734.539 7823233.144 8014005.165 7880397.706 10428.49901 10423.27698 11002.04055
"4-hydroxy-6,7-diphenyl-5,6-dihydro-2H-pyrano[3,2-c]pyridine-2,5-dione" 6423127.33 6976148.764 6688870.868 10165322.47 10475935.61 5034892.682 6297977.708 5789790.807 5582810.128 8918592.737 9438252.839 6540164.65 247790.1418 563506.714 780442.9512
NP-003469 8619717.172 8886360.454 9339956.897 11941017.37 11375780.92 223901.6826 4291777.32 4157593.664 4260440.362 4366678.36 4337319.524 4216561.373 12881.11093 11836.85286 12363.09171
PPK 2830817.47 2692831.908 2386988.751 2596104.401 2838299.548 2638220.568 4319088.568 3860478.823 3835253.857 9813329.033 8653852.623 8506239.39 69349.20969 32680.24965 34136.97752
Methionylleucine 1875817.617 1882474.542 1903337.88 462133.1545 512609.6182 342030.3114 3020235.484 3192810.21 3061258.222 6158254.338 6182194.702 5948642.039 16819.55672 12848.53902 13142.13953
2_2'-Iminodipropanoate 2831941.614 3233676.8 2816112.482 4544235.463 4336364.943 703502.5855 3471077.829 2152545.931 2670550.75 3436534.574 3627833.294 4120959.368 20957.38121 33837.73291 120361.497
2_3-Dimethylmaleate 2516542.299 2728784.192 2490226.527 3275708.432 3348857.629 668780.4696 2777869.679 1759854.326 2276914.486 2326913.518 2673665.445 2922711.177 23941.09367 33575.15451 68116.2872
N-Ribosylnicotinamide 3213234.166 3773035.685 3293053.342 3904857.178 3888360.93 2889895.818 10522800.84 10580622.87 11025860.03 9422485.933 9542451.6 9188628.204 21232.59416 15924.50331 526018.6231
"1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" 11313248.93 2582674.381 2468888.255 1050987.97 3987886.339 459794.5304 3328152.96 2514427.675 2327595.994 2976684.028 2459806.457 2290955.332 11880.92956 12225.98112 39772.06054
D-Pipecolicacid 2891573.163 3157660.323 4256017.566 7580264.519 7761136.377 841711.6478 4409757.463 5646538.753 3384283.298 8576815.119 8766792.123 9072293.629 1042389.177 1228773.115 1317517.626
BX9286000 2133554.341 2144687.823 2285303.334 3262182.901 3785081.402 1045090.654 5703761.936 5650237.813 5500611.128 8040100.653 8339162.066 8287891.591 20246.18034 19173.25015 19762.50115
Hexanoylglycine 326139.437 748168.8392 1165690.378 932653.2835 397454.6801 16741275.28 907724.956 917901.4161 693658.8342 560574.5446 350472.8172 739156.278 907696.1747 721386.9835 697110.1691
leu-his 1082652.832 1012177.97 1301398.854 1080439.675 486070.3684 64235.14009 2263714.412 1998110.473 1827485.499 7694010.817 7888912.65 8378094.031 13771.8837 16363.1238 14516.11203
(S)-4-Amino-5-oxopentanoate 1498913.489 1545363.282 754821.3758 1514234.139 1508780.348 245988.637 1518564.812 3763232.382 3178574.031 3037956.611 4619557.662 3585852.94 158878.8164 165305.4936 173672.7738
Phenylisocyanate 6779688.419 6697984.804 5831154.137 9587517.935 8012781.456 7996370.384 4152630.722 4320991.03 341521.3351 6322539.062 4802013.156 5252946.029 54328.47117 93768.14457 111873.2141
Imetit 3076829.131 2704168.401 3271500.965 517834.339 3867359.17 193694.4744 3144693.46 2600320.37 2655887.338 3506042.536 3772702.627 3585352.373 16017.25817 17040.30424 17248.44559
beta-Glycerophosphoricacid 7910447.705 8386868.6 8571991.264 5762031.895 6001832.233 1506376.029 4508155.155 4483499.495 4316937.583 4516037.8 4583016.375 4426357.392 46882.26454 1266386.06 985046.815
L-Isoleucyl-L-alanyl-D-arginine 3798705.956 3718659.639 3813356.437 330138.9677 328723.1337 146764.2795 807499.8955 774953.1698 834621.1101 7594782.297 7706817.32 7479024.642 8675.367936 6472.118242 6708.353135
Mesitol 5322736.363 5631795.384 5535728.642 2516660.46 4782321.639 8440008.082 7866944.578 2556632.204 7777229.793 8253189.307 7871441.01 6172212.637 684545.3989 1068557.106 1128507.669
PC 9454697.586 1602215.76 589516.1395 2627681.385 1890774.697 596868.6202 3447428.163 2316359.971 1083392.287 1584146.987 930976.6247 964503.7728 25397.78389 28338.02188 28404.03896
Iminoerythrose4-phosphate 4082471.222 4131780.72 4147168.105 5721516.854 5926336.075 3787859.665 4251618.619 3995733.521 3732153.036 7338725.975 7241500.653 6864226.987 66942.04466 102717.0251 48955.73014
threonylphenylalanine 2929583.384 3395305.789 3134191.187 3324775.224 4794268.397 382344.9622 1935933.784 1936936.894 1844722.711 1398858.659 1453945.406 1594793.85 16631.25659 15997.38112 16273.25586
Ser-Ser 1575103.222 1681020.239 1712867.93 1211360.519 1152244.606 78047.1025 4064561.143 2952938.13 2892462.108 6967516.75 7338267.183 7493679.719 19765.68787 67644.31877 25184.12881
prinoxodan 5871388.426 5887718.572 4860540.606 6583004.822 6174595.273 222372.5609 3523435.439 3581629.075 3378181.229 6859585.17 6552848.195 7558642.84 22324.68089 23648.37878 23993.68917
Biopterin 8967471.552 9468176.901 9314328.322 6401017.37 5892135.692 405026.9734 10174983.79 9855981.307 10152015.3 4339945.548 4816676.809 4572533.559 22362.30641 14932.55723 15033.6844
Fructoselysine 2651166.876 2753333.842 2547672.102 3836486.893 3488255.256 991051.1442 2226094.675 1673918.563 1527861.44 5558153.931 5508551.554 5683751.276 83096.65491 52189.21032 42484.06485
"2,4-dihydroxyheptadec-16-en-1-yl acetate" 4798562.924 5865931.395 4322048.615 5415692.861 6112442.614 324861.9102 5230165.621 5781171.648 5424291.551 6111895.352 6001286.777 6627834.875 13131.21091 8910.782174 9077.220476
Epanolol 5063111.986 5227420.782 5094904.853 330502.5941 299449.511 156729.3336 2771871.163 2633832.836 2812354.964 7167825.769 6828531.595 6041026.467 13100.44943 11712.298 12051.96746
N5-Ethyl-L-glutamine 2728819.121 2419684.167 2456086.687 2768927.547 2725907.592 315998.572 3208686.653 2835357.095 3154630.896 2962085.399 2900477.773 2874038.684 25360.50983 15617.25515 12635.22502
L-MethionineS-oxide 1544289.985 1688460.629 1979819.23 2539766.571 3277936.31 219685.3974 2425601.113 1927914.325 2129252.112 3740936.499 4294263.623 4184761.413 15803.02831 34060.57145 51421.30589
[6]-Gingerol 2739496.468 2343621.104 1580621.178 5640290.116 3924462.1 721326.9566 4363208.352 3498578.629 2978276.97 7483569.37 6704611.25 6731586.261 55735.42027 575827.3275 168066.3558
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal 4497322.487 4519300.192 3820049.722 5367375.926 5241528.455 2454000.772 5203844.072 4881230.655 4861991.338 6950373.257 7290603.202 7188539.028 81278.0914 52422.56351 59689.18752
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" 1877070.693 1912531.889 2038447.874 8364963.133 8028128.462 1598940.219 1630112.243 1565932.237 1566618.798 6303213.045 6448032.305 6042360.627 11853.62286 11071.76909 11035.42813
N(alpha)-Benzyloxycarbonyl-L-leucine 5135169.745 4528858.761 5174384.625 6940128.277 7149976.987 213395.7043 3562591.412 3056256.001 3498452.767 6669495.827 6493078.088 6329326.651 18853.40226 16885.88762 17008.06708
(2E)-hexadecenoylcarnitine 8793786.627 2771251.39 1565858.985 2198540.437 2011399.607 195666.0893 492569.3633 370877.1578 408885.5897 761050.1984 307050.2789 438349.9207 24317.34016 31374.21381 30543.87004
Leu-Val 3222914.736 3413932.071 3515887.298 5945309.439 6147330.696 3877158.974 3161344.814 3020880.571 3059007.51 6009099.46 6034745.936 5839549.924 21074.45451 22998.72661 22970.99698
sulnidazole 1975356.669 1938397.026 2003310.668 8256316.872 8424614.401 314038.8442 1799945.752 1394900.433 1337497.4 6409024.387 6743037.851 6638629.244 214976.9408 268255.4293 327284.7347
Hydroxyhexanoycarnitine 1695661.514 1598803.794 1617994.391 1762799.034 1862628.495 180424.893 2572058.124 2509427.068 2464691.107 3725256.794 3745319.794 3664909.852 11741.85695 19897.54443 9293.934701
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 2731583.744 2876720.377 2693209.672 6810281.612 7054417.961 777570.1734 1608518.43 1380033.802 1542766.31 6522796.757 6365022.3 6250492.973 91076.14779 14552.39302 14853.21149
8-Amino-7-oxononanoate 1574673.19 2283329.948 1967207.673 1945935.285 1908503.754 2725915.007 3540485.98 2770824.787 2229298.442 2487414.983 2640340.261 1819628.807 392383.9106 161587.3851 122281.2849
4-Aminopyridine 2618682.12 2530795.128 2587389.682 5683709.737 5609503.001 1410503.186 1973257.195 1862135.169 1980484.365 4845647.58 5214574.065 5195220.634 157463.3656 158763.1525 142095.9981
Epinephrine(OrL-Adrenaline) 5361619.815 4825013.593 2771093.297 2608362.209 5853464.279 12565403.51 1509485.761 1928385.704 1718060.662 5844878.375 2369013.723 5670733.544 31167.36697 33005.99694 57842.53699
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 653697.4035 523693.9597 643362.5809 336139.8025 366137.1485 66550.60225 1328922.678 1206304.613 1170857.084 3202839.384 3823415.603 3840980.247 13471.2163 12381.2049 12740.88461
N-Acetyl-D-quinovosamine 681744.7304 478944.7186 678100.3037 392982.1651 431831.35 119833.8861 2210297.396 1937826.538 1881939.964 4416213.125 6328125.654 6572078.804 22075.59 20619.50493 21450.39888
ARECOLINE 1381707.086 4828692.323 1926954.685 1801593.798 1955993.608 11382734.63 3917053.342 2283471.239 4601661.904 1926052.312 3747815.854 5471460.635 495033.3228 540458.7917 556542.4763
p-Xylene 4003525.948 3498867.208 5722493.701 2957684.588 2054565.805 4723510.214 2848753.51 1635634.226 1622863.427 6150617.538 2877065.938 2989693.306 349180.1185 505585.8769 663337.0239
EDDA 1302114.79 1268829.991 1386177.582 794839.767 867523.8706 63326.93961 3965830.959 3798795.594 3839098.3 3176477.659 3474899.326 3375355.04 22811.40396 19379.78143 17665.42696
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 1142402.971 1172733.078 893621.3557 1364197.719 1148844.37 10174082.6 1486258.318 1845095.691 937670.8463 1417444.947 1081052.977 1310104.688 330151.2295 283112.3711 295806.8369
(E)-4-hydroxyphenylacetaldehydeoxime 3646786.843 3724132.125 3541948.274 314038.7592 260020.3312 52957.81588 2152689.567 2135720.128 2049725.99 6199962.626 6288766 5658229.408 6586.251057 4850.044931 4729.987676
L-Indospicine 2650599.278 2807738.312 2943257.396 4782929.792 4842790.061 297569.1908 2364803.98 2213681.162 2472560.737 5478930.016 5571041.845 5691722.822 30357.36382 13275.4871 13927.47408
3-hydroxydodecanoylcarnitine 2863074.499 3302202.617 2503054.881 1546782.736 2087821.941 141982.8056 2503008.605 3385224.137 3019703.511 4406617.115 3645359.413 6024463.303 11733.86121 12011.23557 12089.17693
"(4aR,7aS)-6-Isobutyl-4-(4-pyridinylmethyl)hexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one" 155455.3244 245265.4975 149372.9302 191016.6201 252634.7517 101296.8603 3240586.051 3059777.165 3009333.609 5818488.083 6046154.689 5741185.641 25348.20874 21813.84132 21745.06168
Phenacetin 3897571.81 4003900.77 3946606.382 4039065.562 4011544.633 482201.1745 4237270.61 4317740.478 4507207.282 5217825.755 5068475.698 4873591.439 250714.1641 129259.0332 31534.01121
"N-{[(1S,4S,6S)-4-{2-[Benzyl(methyl)amino]-2-oxoethyl}-6-isopropyl-3-methyl-2-cyclohexen-1-yl]methyl}isonicotinamide" 1326747.297 1163018.914 1304368.965 1991175.894 1951197.244 561794.0277 2040761.895 1712859.099 1630750.051 6017514.733 5911393.038 5858819.011 36650.02276 17325.80287 17821.81418
Methionylphenylalanine 1340420.972 1242023.555 1153536.349 284975.1285 283838.2347 233799.3941 2626815.208 2598718.813 2686768.638 5822569.001 5481365.166 4239063.777 17160.23667 15404.86316 15851.62104
SPK 1439694.759 1430155.091 1539636.825 1995694.549 1912626.561 1357801.13 2791986.15 2476338.559 2375159.369 6019015.078 5965774.122 5672413.305 52563.37726 24770.06297 25560.00438
Xanthosine 1718779.706 1715177.191 1847166.305 3399814.946 3508094.329 259075.7175 3482082.008 3522956.973 3649666.737 6075805.395 6046451.918 5969675.533 22888.79643 23755.24795 23311.06642
Pyrrole 3308601.575 2830932.557 3030711.725 6327162.576 5739027.593 2451029.046 2072083.491 2169998.427 2567294.318 5924224.328 5923764.796 5521747.311 451549.3719 492140.4826 579255.4671
Resolvin D1 4931033.279 4544685.41 5024499.86 3943188.337 3868107.798 156494.3439 4986760.943 5312799.529 5841208.386 4677469.939 4404434.526 4191887.706 27532.89447 26819.1265 25953.38054
N1-Acetyl-5-methoxykynuramine 976830.2376 1003043.379 1033534.963 222475.5306 247899.1747 139639.8223 1878131.099 1837305.932 1993685.046 5857255.548 5456585.999 5320626.138 11251.79034 8525.597721 8812.892242
ë?-D-Ribofuranosylcreatine 2599628.399 2808132.215 2634894.388 3421648.007 3651040.082 326268.6781 2870903.102 2597256.303 2740306.756 4570357.991 4691994.818 4675510.838 11035.08194 11143.21617 11082.18588
L-Homocitrulline 837899.3057 740415.0004 814447.0742 730075.4497 846949.0625 147371.1085 1984165.943 1818530.719 1861941.982 3293061.001 3174070.113 3161616.132 11385.76106 15250.49075 21404.56317
Gly-Pro(Glycylproline) 1428491.473 1260670.611 1391304.764 983740.3107 1222088.089 237156.6398 3761196.28 3414902.62 3543967.237 5843524.868 5868298.583 5693863.92 13163.8023 9065.248432 9148.969635
Coniferylalcohol 3797404.725 4390380.193 448202.0202 1670862.815 3945599.788 525620.531 4533518.673 5001514.803 4222535.255 4754289.189 4371808.263 2764484.315 216485.6367 294957.9804 286742.3307
D-Serine 2939319.949 2376142.48 3045922.075 4046364.707 4443865.817 1832679.447 2285471.857 2199947.578 2435349.137 4132188.955 3901669.107 4320877.477 41444.75514 414029.3958 231289.7915
R-(+)-Etiracetam 2483143.318 2154342.604 1909955.521 1400018.715 2364018.835 3574104.623 3051141.226 3334662.083 3217834.388 5136175.041 5445336.558 4777949.279 150859.2862 33357.05721 34906.74759
lys-leu 1222530.365 1342002.611 1411791.276 200239.8042 141272.5755 122806.7067 1843463.309 1660430.36 1566145.729 3055417.081 3093693.089 2878745.808 18350.59894 31335.5198 17440.45578
Linamarin 2314223.936 2295971.465 2424803.055 4926084.44 5097736.631 1431329.786 2089407.192 1571730.502 1313727.422 4528261.68 4686437.708 4761001.887 61553.08451 53634.54417 24816.84391
Deoxycytidine 1784622.24 1647734.149 1672502.232 2418936.259 2456556.256 356577.1963 3415829.798 3421177.754 3548133.553 3878943.222 3920614.983 3864062.703 14885.6998 14746.88772 20682.90843
Coformycin 1390507.218 669747.8684 1380670.729 2461435.121 2023384.525 213826.7877 1595917.417 1281076.744 1970507.561 4143707.974 5002834.595 4547886.199 24793.06398 80518.73421 22709.76015
"3-Hydroxy-5, 8-tetradecadiencarnitine" 2709059.681 2749257.482 2421359.225 752654.2363 1097725.11 197673.7817 2048036.147 1108480.78 1076718.514 5275534.535 2021273.432 4015332.602 15376.15378 15850.59353 16653.63817
Leucyltryptophan 2176603.563 2199786.494 2127270.478 1814003.371 1587216.008 177882.6353 1580825.975 1647535.585 1615567.468 3428597.075 3280307.025 3144215.38 14555.4402 14634.91961 14687.62035
1_2-Benzoquinone 1313126.075 1360425.035 1420775.428 774672.0185 848802.5995 315114.0076 2321078.253 1833313.783 2245662.539 3973311.67 4083373.095 5115478.66 68477.68356 35499.02526 367374.2454
Glycyl-L-leucine 3034723.755 1951048.013 2808226.474 3062046.988 3100545.694 892168.1441 3807365.742 2753834.658 4064905.631 3732051.608 4384701.907 5082168.184 100358.5132 93609.64976 251545.4011
Capryloylglycine 2011861.515 2378032.424 2136543.166 665704.7936 2210750.992 4927041.498 2082897.475 2247572.344 2540449.67 1317263.62 2340175.016 2032278.264 313371.4762 210134.8682 216082.7025
1-Oleoyl-2-hydroxy-sn-glycero-3-PE 6293023.541 1341586.226 650082.6607 1862702.875 1487007.39 122115.4859 1050399.865 829571.588 632692.8336 715581.2689 450788.8349 413278.7556 10092.36874 10160.66159 10403.57
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 1296826.57 1175823.519 1267461.338 641695.0638 654236.2268 294810.5162 3090728.401 3210021.91 3037772.572 4705404.769 5176886.351 4978317.7 17968.59911 13250.99309 14099.55209
gamma-Glutamyl-gamma-aminobutyraye 909393.0404 831705.5277 909735.8769 1191457.998 1164911.205 61052.80809 1086383.16 1006864.408 1060368.047 2584553.096 2646621.764 2576064.521 11311.56864 10469.33655 10917.00766
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole" 3611652.734 3673374.818 3483276.333 5634161.252 5348955.618 1683386.533 2359945.974 2511621.695 2682285.771 3639787.067 3941760.168 4320225.173 11480.91255 10219.76508 10970.70683
1-deoxynojirimycin 1322128.106 930636.4809 1307585.712 1626744.294 973091.2309 412665.2672 2244190.5 1681883.275 1542582.719 3490239.783 3211717.182 3008294.536 143733.9753 229723.7306 121835.1597
3-Hydroxy-cis-5-tetradecenoylcarnitine 2727703.172 2768177.611 4383327.801 1675198.791 1490216 198506.8499 2031366.747 2153620.769 2767247.414 4802347.688 3849364.091 4019685.079 15858.33389 16347.65157 17175.87885
Uridine5'-diphosphate(UDP) 3413097.664 3444566.746 3427294.639 4289690.555 4230450.89 580094.1692 2088568.323 2008415.379 2013565.014 4030920.905 3775112.092 3603760.92 22208.58866 15847.27059 15937.19771
dictyoquinazol B 685551.104 805278.1998 828618.0686 499525.4848 464939.2696 168259.4016 1874579.965 1829380.733 2066753.608 4508215.572 3950110.958 3806488.491 11598.39582 9232.963979 9714.968578
val-arg 1995267.197 1912666.388 1938714.579 615613.7424 630546.2608 176864.4024 3669636.385 4492845.328 4880519.601 4708791.107 4585048.523 4512927.745 16852.38543 71210.03011 20098.57452
"(Z)-N-[(2S)-3-Amino-2-{(Z)-[(2E)-1,4-dihydroxy-4-imino-2-buten-1-ylidene]amino}-1-hydroxypropylidene]-L-valine" 4762785.277 5136726.836 5361881.452 5025117.985 5468809.691 390412.312 4674885.817 4468429.042 4523461.381 3310086.887 3720461.025 3588507.249 34998.61771 33889.82245 35119.35496
thr-arg 1795062.418 1840718.958 1628248.483 1474388.907 1474409.541 173624.3166 2748513.717 2484994.632 2210884.44 4687335.215 4731102.83 4386254.108 28837.94075 24816.99082 24738.74217
2-Aminoacrylate 1696323.675 470201.4451 473291.8491 3326709.878 3386088.82 2920279.85 2424878.971 3874598.651 4036010.111 4648603.768 4053475.659 552147.9878 373108.7255 235690.7128 193234.8216
"7-{[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one" 2342663.854 2305341.155 2379343.196 3288524.724 3167285.246 213840.5913 2157234.048 2099285.295 2254007.372 3971229.153 4093944.408 3987054.611 10152.64492 9427.450188 9910.099254
5-Methylcytosine 2040662.205 1918901.514 1831488.633 2229860.216 2158357.971 296602.1813 4839907.007 4749253.182 4961019.829 4546701.611 4524929.957 4560486.827 23652.97151 360808.4461 423917.412
L-Tyrosine 1372017.579 1234075.227 1291987.921 2002526.026 2858545.267 408090.604 3076897.206 2954048.594 3532459.26 4540321.744 4352815.26 3800582.589 15090.79202 38120.83145 16572.19204
apronalide 958344.5095 868514.5656 961976.0269 272650.4081 346154.2322 272249.994 2251420.358 2491314.54 2457634.696 4489846.827 4599867.719 3895800.704 20151.47098 16577.10584 17630.59422
4-Hydroxyprolyllysine 1531546.863 1412901.767 1373118.775 294832.9378 443623.5689 230161.912 2146683.183 2087133.591 2272802.326 4342324.723 4426871.197 4626419.511 21086.94207 21337.51018 21569.3167
EGTA 5376071.144 5545565.789 5423343.01 4797936.844 5315860.948 672544.2689 4741412.614 5139047.138 5325128.369 3341370.21 2768111.977 3222295.409 28383.97536 20187.72245 20266.66044
6-Acetamido-3-aminohexanoate 2171178.026 2126299.096 2390664.858 923927.6282 2753725.266 1403454.81 3348358.386 1771320.046 2944264.742 4479401.065 3557952.716 4171680.037 18759.05054 37284.62415 17558.82875
N-Acetylglucosaminitol 3717998.376 3790904.772 2455007.631 1998748.387 2089741.246 669059.9895 4349754.542 3725504.318 3249131.034 3839546.348 3900800.023 3817604.454 72074.51114 96379.13084 79208.86009
N-Acetylputrescine 887440.6638 994721.2469 927712.2628 917221.2534 976448.7899 481276.3564 2975199.477 2874560.14 2907610.88 4336448.093 4447152.393 4093167.378 332565.8408 72274.11906 130833.3182
Val-lys 3363869.735 3145404.426 3238974.602 1534999.125 1485049.427 1641263.098 2824468.847 2770526.16 2948150.737 3441548.062 3184820.445 3096412.954 28934.18074 20646.41741 20955.36443
3-Methoxytyramine 4721728.563 4692572.335 2903056.863 4920366.006 3861445.177 2179126.084 4639034.073 3482780.185 4878230.405 4276961.332 4042618.918 4119097.269 377309.7782 492767.5173 526332.3224
Asp-lys 927402.9197 1114439.975 1267807.976 580698.4735 529415.3888 261385.6661 2055825.613 1794512.556 2277211.599 4425922.77 1998604.64 1870560.432 13374.94064 9210.648787 9272.925206
Ethylphenidate 1043972.055 1121263.084 1042728.036 1193660.422 1221388.3 903399.4888 1025225.08 983926.2419 974408.4143 2308791.809 2432619.641 2233119.879 16190.05308 16067.21253 12339.45466
3-hydroxyoctanoylcarnitine 1611455.6 1495460.24 1637875.082 1554396.309 1643801.838 176055.3206 2429940.222 2580209.878 2401020.624 3375314.806 3591393.673 3437839.199 13849.22049 21807.14708 12393.48295
Isoxanthopterin 5321006.99 5013758.277 5339558.071 936691.3296 1155384.06 303582.816 4703598.754 4549992.385 5076627.65 1125154.68 1090991.178 954037.2074 30569.01011 21716.24665 91074.32896
US4550000 3789500.176 4028203.316 4101986.23 4391200.032 4178198.544 210787.2955 3223229.601 4020452.744 3668985.692 3856591.917 4239714.051 3999664.014 18774.71329 25469.3152 22581.25947
N2-Succinyl-L-arginine 164503.132 194819.201 198999.9821 193846.0057 212392.0767 65295.65144 1048680.252 485285.7284 410078.035 1944802.33 2058418.22 2265459.794 17494.43798 15506.1558 16193.47118
MFCD00037215 570070.6636 683639.8322 675643.1064 1057460.997 1451186.082 79249.83208 1834348.161 1212273.686 1272015.499 2909787.217 3463519.377 3026278.52 13734.64029 65775.68577 14476.85599
Naphthalen-2-amine 2037702.782 1942756.853 2005218.604 2186813.824 2425709.006 426760.3655 2940532.649 2557088.834 2706242.036 3709629.109 3602062.492 3767680.541 15799.20146 14481.96227 18239.07311
Eglumetad 1415259.033 1376057.514 1005923.898 1790944.361 1864318.107 204140.0231 1396090.969 2694645.71 2591437.844 3596054.11 2940950.175 3583353.254 22928.76232 17751.36448 18070.35442
Dodecanedioicacid 876673.3317 1697083.841 858324.285 207462.2276 1218571.672 1231206.323 738132.596 708965.8821 745958.7966 3966580.864 1682448.279 1405763.953 456680.5154 413717.3317 359833.006
"5-Methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole" 2778367.432 1899684.522 2612755.017 918172.9145 2630049.233 1552214.858 3364903.663 4049423.565 4606076.929 2131660.8 3440153.004 3150400.288 164598.7736 14020.2778 26446.63542
Carnosine(beta-alanyl-L-histidine) 605153.4237 602138.834 648696.0062 791098.8977 833092.3942 143265.6852 1171192.145 957739.9694 977831.7952 2083419.248 1986263.385 1903058.327 19472.1727 21219.47197 18107.79266
ë?-Glu-Gly 417121.0249 375523.9832 516577.6444 355049.162 516883.3506 85728.1042 1993895.011 1508887.818 1383515.793 3151754.828 3990568.212 3371637.527 22126.78984 20332.99433 21236.95181
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 2616773.128 2763217.134 2642273.532 2489116.482 2925887.385 2890972.9 2592290.215 2501322.623 2514061.224 2712763.508 1928540.555 1693296.726 15873.08973 20244.57567 20732.57868
[ST(2:0)]5alpha-androstane-3_17-dione 2616764.257 2763207.767 2642262.818 2489111.272 2925885.234 2894615.681 2592288.309 2501321.551 2514056.761 2712763.989 1928545.026 1693299.03 16678.15367 21271.35609 21784.11003
Leu-Pro(Leucyl-Proline) 535567.1193 472728.0776 528032.8852 505465.7172 384738.0288 2320505.128 1922840.209 2084103.596 1970553.286 3521618.931 2985533.253 3720505.951 31531.44604 156209.0231 127745.7077
alpha-D-Xylose1-phosphate 2034221.753 2013831.646 2090380.475 2797214.292 3554873.966 391243.0021 1515297.479 1397729.687 1381501.061 2447648.965 2595636.553 2453920.304 41910.21134 40586.67142 42082.13026
(4E)-2-Oxohexenoicacid 1668240.585 1850577.226 1920326.023 1586869.441 2125698.617 806985.4652 4099612.171 2284449.05 5098132.556 919923.2622 1593957.079 2041943.863 192510.3841 156213.728 128843.0627
?-Lactose 4217841.573 4190739.775 4174428.474 2839956.807 2843031.329 1282057.732 2114122.672 2165564.981 2138287.05 1722954.023 1603886.937 1773599.404 10654.33768 11966.68935 13933.77823
Diheptyl phthalate 2438903.81 1849104.088 2247087.695 951447.2568 1235688.92 226340.5902 3232735.652 3413588.694 3078189.335 3350796.892 3051386.003 3407401.88 20286.94005 21424.56461 22765.38437
UDP-N-acetylglucosamine 1623253.539 1531450.845 1756820.788 2107649.206 2028816.682 522274.6335 2277853.394 2178761.356 2300179.858 3649454.085 3603682.51 3500253.988 17671.79818 15907.71469 16190.55783
Glycerophosphoglycerol 1321127.981 1375720.854 1325506.656 1671362.672 1810987.576 177753.8904 2033845.454 2041317.317 2085128.014 2765465.433 3039162.885 3032134.509 8937.017285 8347.540063 8683.916739
glu-ser 358369.801 346518.295 424438.1187 213362.8607 164685.3909 67408.4364 907602.4321 657478.1424 730360.3505 1617116.839 1760936.028 1820037.089 17300.55006 42997.30816 17004.64667
3'-CMP 1825769.472 1757985.132 1897019.272 2563468.614 2394170.714 1527829.695 2195443.647 2139484.925 2023258.693 920182.2663 3415365.914 3398499.883 37055.25133 88375.38179 241964.1119
Hexatriyne 2252106.041 2394773.998 2530149.378 2665563.421 3940966.711 4790412.995 2346775.059 1921454.432 2563698.717 3014343.361 2741146.833 2658445.573 15691.31039 20012.73387 20495.14825
Deoxyguanidinoproclavaminicacid 832645.7845 1081775.249 697692.6377 2648239.399 1466184.739 124348.9392 924337.0607 1152436.624 1128655.139 2374555.748 2299719.037 2396080.386 24685.25209 27969.85679 27271.44121
Isoquinoline 1150365.352 1072159.646 1050810.275 1155099.798 1230311.786 268530.5897 1492423.912 1471420.063 1614315.33 1884474.493 1875047.108 1648054.799 35053.36953 41685.2149 41606.21589
trp-lys 119385.7726 132144.4894 125984.7275 135889.0262 137731.6647 58411.06438 157494.0396 186049.4658 175921.7633 3334292.9 3486073.259 3375658.736 11628.20298 10797.6104 11350.40639
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" 1672132.023 1556849.797 1677707.874 2819357.735 2668275.138 49691.28436 1235002.97 1298646.049 1364972.552 2656218.497 2678055.734 2680922.504 10731.08079 10735.06291 11780.21256
Queuine 913828.1364 972686.4409 1417268.262 883378.721 2366273.897 503607.4374 1503723.017 1812492.897 1914915.459 980881.9863 3278518.293 1161255.963 8226.345128 6513.72923 48297.93326
"N1-(2-Cyanoethyl)-N1-(4-pyridylmethyl)-3,4,5-trimethoxybenzamide" 3754125.521 4123961.34 3667909.911 273838.7946 225624.3305 81308.95607 508804.5264 467994.0726 526099.6533 3148580.361 2869888.459 2717926.051 15954.69692 12582.79372 12568.34618
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate 2078108.55 1936237.837 1986365.009 1154561.838 1709014.672 131434.9169 2623030.528 2469967.94 2518170.693 3118308.465 3322213.164 3015945.512 10317.85766 10574.65598 10942.88344
NP-012972 660051.8867 792552.6296 610987.7561 3316778.921 2905573.9 93821.9149 532310.468 534152.7089 517289.4014 3053422.716 3438030.666 3143443.014 10555.21106 10167.11705 10354.95643
"3-(3-Chlorophenyl)-5-phenyl-1H-1,2,4-triazole" 1753845.272 1514098.758 1749513.543 3805567.987 3408535.459 56838.44569 1720779.538 1814085.075 1828898.319 3181788.913 3276330.466 3062150.766 9967.623802 8983.48251 9394.549368
NP-022238 2441337.477 2770909.602 2598897.043 2439115.32 3314503.855 68673.38686 1376285.765 1386143.361 1390249.973 2712468.431 2712654.539 2584957.766 8647.899364 8152.891939 7665.322461
2-Phenyl-4-pentenal 941645.8961 185389.2428 1600994.432 328655.7021 841576.6189 687853.6092 4042994.361 562556.8177 4415309.91 628539.7044 1694334.406 1514516.468 179231.6587 304037.0275 293084.7421
Nicotianamine 1467621.283 1495254.81 1583818.363 1870149.346 1909745.115 48252.75383 2252981.97 2248885.503 2319533.344 3080824.616 3281960.786 3001728.328 12038.82478 9572.509455 9701.85031
Phaseollidinhydrate 253029.8155 315826.1394 130565.3842 2759518.655 67483.55413 7068237.186 156075.5987 139775.3638 157694.9519 162863.61 132517.0301 112524.1991 32365.93763 44633.51038 29580.89942
met-enkephalin 3440255.024 3924786.933 3676080.515 3237815.105 3365965.795 569662.2771 3145913.646 3547922.635 3244618.408 2191735.978 2046239.214 2097000.351 24838.70403 17103.38901 17170.26665
PC(o-16:1(9Z)/20:0) 3719528.482 431552.7027 277998.2548 686160.9304 606477.4561 310489.0059 756176.2831 274585.3431 190618.3435 197828.0492 125787.0498 111680.0717 24858.38332 26577.85631 25847.11388
L-Glutaminyl-L-proline 527527.7477 531019.3352 618545.7777 872786.7694 744441.7533 61200.33208 1288990.68 728352.062 838185.7768 2973819.44 3097393.609 3249846.13 12969.54489 14663.58017 13670.41508
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 60499.7457 55138.1777 60567.45173 22507.03644 36262.12095 53904.14841 1301849.06 1046904.679 1097124.572 3209161.801 2372835.294 2452860.075 13673.7788 12565.25998 13123.88212
Coumarone 1105893.112 1033226.552 1132767.157 1406276.97 2007197.869 790663.4427 2294455.912 2094691.445 2353709.647 3026561.103 2927761.243 2495215.472 412575.8531 227280.4604 207778.2729
N-Adenylylanthranilate 3128932.869 3680663.746 3254395.832 2230206.971 2830601.139 501743.8705 2685493.605 3038974.957 2864757.1 1722662.634 1526515.378 1627703.516 22314.12982 15365.02236 15425.10264
2-(1-benzofuran-2-yl)-4H-chromen-4-one 1217264.011 1600459.911 1167855.874 1621174.519 1450929.073 1284130.075 1220240.114 1169261.443 1392793.492 2444422.223 2553987.67 2085205.126 12264.3758 11406.01054 11128.71245
N-Acetyl-L-citrulline 385540.5182 501765.021 258651.4124 314581.0439 258332.6258 144013.4365 1070969.675 1151298.941 695953.0974 1628884.509 1666373.48 1683065.567 12968.57418 11941.04911 12265.78227
Arg-Glu 681472.1741 551276.4848 632072.7573 309278.0729 551993.2345 258586.0485 1288951.979 1119818.515 1032023.998 2733173.833 2960775.503 2725558.514 38566.34052 24800.82094 24941.55599
(E)-Furazolidone 1050617.458 903721.4997 924933.9976 1295326.926 2687399.109 1231329.276 2307673.631 2203361.232 3514126.508 2802276.862 2437333.368 1596327.234 13094.86208 10412.2033 10784.34092
tranexamic acid 963290.3283 1004426.871 964241.9259 1894642.642 2327035.619 1318548.639 1023327.826 1094593.673 1076673.491 2670885.318 2811150.52 2393571.822 416189.209 219325.6414 228580.3592
Osthol 1612291.038 1050161.439 1650167.002 1980014.613 1655189.675 406995.65 2309823.18 2186884.84 2443518.077 2264104.925 2097339.469 2169074.523 54447.39753 68090.28691 71696.07742
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 140165.2338 148681.7743 162061.4187 49106.85002 89124.20273 75233.01766 1502303.739 1375747.233 1361056.683 2566691.167 2810278.879 2650026.146 18995.35144 17942.36355 17815.33898
leu-gln 464258.3226 368175.2178 487599.3544 118695.9797 76322.95586 72152.32322 1105491.663 1147966.611 1133343.105 2716836.448 2729903.959 1142356.305 11305.68169 10094.56944 10042.76926
4-Amino-5-hydroxymethyl-2-methylpyrimidine 1178153.962 953900.2969 1015136.991 1680321.07 1508721.875 223250.6551 2055401.242 1933406.589 1681478.21 1894368.055 2095044.993 1928524.66 33586.662 34830.09537 205401.9508
5-Nitro-o-toluidine 1054926.845 912457.2519 1158762.119 2697758.711 2558603.143 318185.7681 714821.9058 544758.6209 626283.2726 2371923.19 2204458.216 2482846.12 38476.72937 52174.75946 27538.15649
Vicine 852538.5687 878234.0048 874400.9696 315924.1523 310744.4953 85430.25785 1408035.94 1595413.915 1525455.765 2629336.484 1565835.009 2405869.65 13108.11269 11502.1595 11515.66926
epsilon-(gamma-Glutamyl)-lysine 461756.2023 260769.8288 296847.3386 555012.2432 398263.1056 149470.9503 1141611.105 779982.0384 935302.7843 2338500.032 2762844.505 2433980.607 29181.70939 17736.40874 18527.01227
8-Hydroxyalanylclavam 674649.8344 545860.9147 616794.4399 267050.4264 210315.5814 88564.08695 1439841.622 858616.8173 825732.21 2346776.518 2645149.333 2236484.768 21437.14181 18854.31325 18536.8094
N-Acetylaspartylglutamicacid 1425685.572 1431160.343 1312980.117 3028193.688 2516401.565 279528.7527 450980.2937 388785.873 227025.6667 633591.6485 508799.8683 317908.7887 10397.02193 37685.37962 10006.25155
4-Guanidinobutanal 984519.4475 1342581.588 1340220.008 1424284.391 1419783.475 80425.10432 1678469.164 1816241.182 1446328.909 2266244.071 2409437.173 2422355.949 189278.1104 28103.206 293785.9367
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 1321267.803 1304089.9 1294548.439 1399779.517 1481902.757 362717.8912 1910607.433 1619781.788 1532983.687 2567138.918 2346783.719 2363553.283 105134.4989 112121.5518 137482.4337
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 1738321.172 814983.5746 1399881.324 2377642.098 2954918.186 4464545.46 1309874.824 899177.9913 2031404.959 722642.3496 909006.6934 811678.4413 25706.91401 30702.50144 32585.97125
Threonylglutamine 126982.7435 167822.0298 211203.169 86674.02689 112679.0733 63127.93916 1170630.104 534840.1244 441976.6342 1149229.953 1824557.381 1816649.157 18144.55253 57551.18516 18886.34888
C12-Carnitine 2962738.472 2304911.793 2006073.472 1037724.346 887564.7243 171850.5224 604853.1125 695277.0658 507129.9314 1317628.633 1053553.33 1181913.377 19275.04696 21515.51649 22706.00326
Methohexital 335996.5221 336235.3974 397560.7818 397536.9524 379979.3643 189865.4348 721969.3866 728183.0802 804339.5089 2365018.197 2252272.945 2272101.868 11614.90099 8565.440845 8986.107582
Hypotaurine 1122367.229 1181081.126 1192621.765 1650067.13 1577052.787 96333.81586 1457161.154 1558620.688 1529586.122 2057702.139 2003859.411 1966069.007 11277.81496 10320.20809 10166.49176
met-val 485721.4828 493636.2529 579306.8605 146014.65 175037.0054 125915.1039 972769.5414 1047734.351 1050377.492 2308888.713 2046214.17 2106225.167 11212.58393 8625.535136 8782.184073
1-linoleoyl-sn-glycero-3-phosphoethanolamine 2882552.635 1250687.796 1174873.688 1277399.396 1168568.513 114523.8403 2752442.866 2952684.584 3042009.205 726184.2768 510425.6767 527907.8532 9188.054515 9235.91517 9471.370963
Corraton 52760.40262 79343.14108 33884.54334 22513.65051 25953.04567 52238.59568 1168298.101 1029092.328 1112361.542 2315863.072 2388281.603 2354995.029 14021.35589 12884.65936 13457.48125
1_4-Diaminobutane;Putrescine 1017737.358 948376.5178 591857.0778 491679.6166 1450145.826 184549.2967 1052379.938 1600997.991 1290360.844 1306722.525 1626544.344 1078302.898 15421.48539 11678.28587 11378.78415
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 278601.1941 211794.1031 263672.2351 252880.7245 248694.9361 135474.4545 1400495.88 1187310.22 1218499.226 2379821.972 2406314.31 2034808.225 10085.28375 8014.909859 7809.359206
2-Pentyl-4-propylthiazole 612548.4984 656522.3143 682066.9776 461572.3513 1535260.809 4255357.208 894606.99 701162.712 1638920.709 649501.8227 510514.2756 525358.4062 22273.16401 29576.98908 35329.9882
(R)-4-Dehydropantoate 1559296.878 1212524.608 1284424.068 1043979.468 1092210.73 159913.7438 2177455.243 1303250.502 1448734.49 764842.1095 797318.9524 788693.0698 22441.79621 53587.54391 17353.81779
"(1Z,2E,4E,6E)-N-(2-Hydroxy-5-oxo-1-cyclopenten-1-yl)-2,4,6-octatrienimidic acid" 2087700.559 1749417.09 1659983.767 90202.44032 1930033.86 4208819.24 2095168.123 2060058.722 2468292.649 2221871.948 1535727.544 1789851.436 19170.17196 23202.97077 24238.75589
Glutaminyl-4-hydroxyproline 131926.611 158338.5333 159233.9955 275094.018 232707.4833 53235.44613 1243854.51 556844.4035 409773.023 1158356.355 1731328.389 1736071.748 14726.52414 15169.73749 16171.06215
2-Methylthiazolidine 671208.2894 620852.1215 639363.6135 818433.8744 699719.2537 218126.079 1395958.691 1354660.593 1429237.519 2260954.416 2016735.322 1880899.985 23845.52111 17684.27769 18744.29425
lys-gln 287127.6084 299526.8801 266612.1523 311056.4794 255699.6842 61194.66981 223334.0589 231921.3546 146342.5838 1332803.178 1614747.758 1370230.125 10679.61614 9836.166867 9521.751703
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 1017650.936 1167792.238 959575.7822 1278625.65 1425000.265 114377.5985 682425.7494 598241.1229 629528.335 1634763.134 1839269.027 1476890.129 15618.59375 12730.09276 12537.40502
3-Hydroxy-2-methyl-4-pyrone 2412769.469 2575259.311 2601840.932 1963975.463 2306474.66 1121969.904 1186134.082 667948.1751 1273384.969 981856.6847 572875.0028 1904044.332 182442.3866 94062.37583 321454.4123
Loganate 723683.0349 653990.2119 655378.4672 1074570.303 1109060.349 238450.5779 737752.3303 721253.1291 875814.6295 2137407.673 1892411.639 1971422.964 18839.21139 19063.07057 19270.16803
"(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"
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 1650482.623 1482067.601 1546658.776 2327552.497 2146450.251 845364.0302 565723.6277 371874.061 415165.849 536970.1574 990829.0766 751062.1746 15578.50785 16947.34208 17843.80155
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 590531.8213 595014.7189 598690.3137 524038.8714 545120.0046 49209.15643 2478880.819 2422618.719 2464129.495 1950932.593 2069797.608 2074327.861 13996.25102 15107.90232 15015.95792
5-L-Glutamyl-taurine 590531.8213 595014.7189 598690.3137 524038.8714 545120.0046 49209.15643 2478880.819 2422618.719 2464129.495 1950932.593 2069797.608 2074327.861 13553.70985 14630.21234 14541.1751
AminoDHQ 1512141.18 1748651.105 1752052.591 1739663.466 2486637.819 545612.7249 550186.2397 581353.9354 595174.1597 799214.5562 552650.5046 706429.278 43509.56439 46293.28301 46628.71783
(S)-2-Acetolactate 889694.561 818193.0338 918577.7947 974442.3773 994599.6436 248621.4371 754515.4106 656486.268 728568.2606 458002.6436 645731.8463 785712.0402 18769.34575 16029.77709 16247.86553
Secnidazole 581129.3489 590243.3175 589294.6001 909775.4773 1373870.447 86832.3488 1007958.806 649480.784 580219.9946 1162025.233 497551.0391 1148566.249 14074.69765 38170.16327 15480.01057
(2R_3S)-2_3-Dimethylmalate 1637949.257 1336194.658 1596458.217 1113906.781 1221594.522 689709.0288 907181.2108 682089.7335 651690.5321 672111.3692 818085.9371 742844.293 29317.91849 13931.6646 14300.7869
Dihydrothymine 691739.3107 719213.881 675640.4655 64875.9398 1235497.272 733000.8773 907597.3963 921336.2102 1101881.41 1781913.322 2027218.438 1648553.348 46770.77303 56748.91012 62951.57349
D-myo-Inositol1_2-cyclicphosphate 1667752.35 1508131.048 1624765.327 2004181.294 2017371.899 247554.0577 996723.5956 960944.9401 806797.9327 1391099.742 1303299.847 1394793.292 13440.40523 24376.09138 75739.91337
arg-gln 384845.2472 430144.6534 575957.6233 339622.7017 422421.6599 234184.3308 429241.3984 620686.6119 432069.542 2007638.911 941558.8624 2027030.008 24371.63346 18104.91651 18375.83325
Apigenin7-O-beta-D-glucoside 1730154.437 1797836.628 1895192.683 2364502.322 2231251.172 124580.9204 1595630.505 1704232.061 1372592.854 1569391.269 2049265.943 1987343.806 14787.59542 13941.15061 14073.23029
"5,6-Dihydrothymidine" 430592.7433 1345673.338 1172304.905 1690682.104 2356732.437 254719.0405 1487069.141 1460322.788 1763952.041 883320.6579 857290.6752 914787.7887 36430.31079 44073.68804 43151.04637
Pyrazineethanethiol 247982.1288 390679.6623 344119.1659 460174.661 628430.822 82589.97214 291804.0082 418697.6066 428696.7833 1445959.459 1579356.812 1492443.033 17796.18876 20120.66288 18757.88928
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate 2109948.565 2372697.224 2073590.188 1356336.623 1441102.396 234507.9606 1232424.208 1642804.462 2071757.044 1356939.255 1590394.581 1278890.025 153416.2441 45905.93785 72416.45553
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 1342791.109 1299951.183 1309396.593 1593314.921 1340058.777 142435.983 1575425.832 1413970.326 1404096.621 2025093.534 2044921.809 1966981.174 12398.70469 11800.63505 12451.55074
H3HP-DO3A 1685929.2 1767847.731 1651820.808 846357.3678 1048771.876 130357.6041 1507732.169 2149988.397 2581482.622 652690.8291 565061.4115 375121.7892 22804.28619 22213.10356 21559.85923
Glycylglutamine 41974.4602 163741.2256 45242.50875 41562.8047 82393.16504 52584.57235 1346968.593 938719.1601 811496.0886 1474799.831 1802143.254 1833122.619 14825.66388 16502.05282 15450.98952
asn-pro 129178.9463 155569.48 214902.1739 223539.5379 245988.6765 61947.26523 1151992.835 563003.8857 425627.4444 140944.2519 1560942.3 1713773.509 15039.53336 16160.31165 16086.44948
6-Phenylhex-3-en-2-one 657153.8936 704329.8551 720209.2075 732977.641 782344.6914 598782.9513 810447.8056 808576.2642 759965.2376 1856518.313 629613.5535 632825.1433 25971.47621 51649.389 138742.9857
LU3453000 744733.5102 722134.634 1017736.387 624940.3865 939471.1485 170482.1803 1549957.615 1357687.172 1786033.663 1873675.722 1943570.325 1922468.653 135943.5308 217177.5035 244585.1743
"2,3-Bis(octanoyloxy)propanimidic acid" 1366663.222 1230700.575 899279.4851 622681.1055 685033.4069 140593.4974 1066668.801 1260375.631 1260691.844 1832391.079 1307321.271 1471502.415 11675.7825 11951.78396 12029.33953
Ala-Pro(Alanyl-Proline) 210636.9192 191766.3515 196014.655 282022.1959 263798.3103 132952.5008 532965.1565 470784.437 619897.4706 814619.556 1084675.559 996405.6237 70239.95747 16584.60712 17659.07616
glu-thr 116568.6771 160971.5263 137076.4583 381255.2418 352390.8001 96034.41532 329672.4995 127202.0923 190649.7774 1634753.439 1630949.993 1779639.507 36451.59502 20311.5162 20532.17462
hercynine 616316.6993 647970.9948 599852.3042 1004327.353 1028688.852 89894.61394 554699.4643 552259.4677 545978.7959 1028112.693 1097160.323 1053065.901 49982.02146 51624.34663 67457.75616
(-)-Salsoline 774285.3045 1522475.236 801678.2923 866583.2417 1278430.627 251591.1688 902533.5633 81247.35164 847236.5334 1252402.12 1148938.485 1297103.927 128764.4938 100834.9926 113150.5894
L-N2-(2-Carboxyethyl)arginine 281020.5396 254441.4583 263386.3043 296745.3109 267035.1964 121101.3691 602433.5006 495202.0384 426205.869 1096950.954 1212702.808 1226355.819 15914.13464 11493.08964 11833.6471
AMPA 105066.2295 74135.93583 80295.49977 88990.78607 81526.96211 53321.43769 1263409.242 278891.9839 454210.1688 628199.1515 701960.9982 1611773.29 16309.60092 37933.15825 42202.1096
N~6~-(5-Oxo-D-isoleucyl)-L-lysine
His-Ser 431146.6893 397358.0687 339065.7926 304782.4591 322611.5583 533146.0191 630106.7214 404043.788 938047.386 1645549.682 1608158.63 1442064.344 22373.71712 18235.92436 17959.89817
L-Hypoglycin 881542.4619 1095027.945 889224.2676 950596.8618 906629.7868 417914.139 676657.0029 1414927.268 1456588.094 1193768.222 818333.4457 806582.8572 197705.0274 181806.678 175908.2222
Gly-Ser 249477.5388 182288.3717 234090.0191 216197.5345 238144.8061 56630.55967 744593.2518 563785.0138 529457.8017 750738.0809 865720.7416 887507.5539 67950.67561 15307.04454 15592.04775
Bis-D-fructose2'_1:2_1'-dianhydride 1898800.451 1807620.231 1839078.462 1444491.948 1477532.728 60667.93332 569337.2694 491186.7074 579308.7691 791818.3704 967296.5679 840965.4617 32089.63331 13131.41156 13332.19347
3-Methyladenine 1018046.996 1044598.657 998979.6687 1972475.041 1839658.669 193747.5958 560719.1139 481527.6014 462766.4778 922343.7735 961023.3092 918240.4639 12444.62175 9702.167134 9622.982904
Glu-Gly 298968.2683 327726.2505 298257.6276 450966.9115 483336.4172 107269.4409 702310.3558 588470.4978 581756.1394 968741.2331 1056696.549 1067469.972 15604.12672 15691.59471 16588.74645
Glycylglycylglycine 117516.1841 102341.6307 114362.4061 126525.4171 140783.245 62060.02959 1112594.659 1113856.638 1125030.199 1593515.415 1622114.742 1329052.977 15211.77683 13852.89513 14373.75608
1-Amino-1-deoxy-scyllo-inositol4-phosphate 434810.0937 452601.9514 520708.1042 453783.4568 509212.3665 75996.32534 860937.2617 695102.5874 777972.406 1273752.687 1540183.291 1296527.364 17672.18968 17461.53744 17052.54913
[Similar to: DL-Glutamine; ?Mass: 0.0187 Da] 1766719.028 1021766.338 1819724.838 1839221.499 724713.3914 89138.89776 1014383.634 1243099.704 219310.4085 765757.4481 739128.1156 470290.7644 8262.456096 7944.325281 7948.036523
(S)-Nicotine 1824590.508 1857281.729 1649905.59 1209041.684 1002002.113 197972.491 575277.963 631344.5766 522687.8787 1466106.764 1206171.713 1175741.085 21644.44145 23688.3316 25095.86327
asn-arg 276946.9533 141325.7859 333602.9586 406201.6693 508131.0027 165641.8034 305037.6256 261276.6864 123842.7737 1364385.908 631528.3037 399650.1058 34774.78596 16339.32031 16909.94239
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate 1735567.148 1157329.889 912799.0708 482999.4317 601221.4565 176626.5583 434447.455 489038.8431 352821.7013 1104410.891 634488.2203 978501.3946 85210.54936 14070.17082 14144.31181
ala-met 17711.35738 17974.01386 17851.77555 941752.8342 940715.4867 88288.02054 21112.20324 20599.43691 19976.78101 1366978.949 1477919.197 1403571.907 13409.18526 12223.01975 12087.83544
asp-gln 26122.23253 24841.57175 94139.21767 39747.05062 219260.0646 75705.08723 848726.3767 610931.2488 603397.1864 1290142.308 1431814.272 1328982.514 16306.17088 44767.40136 15424.20817
methyl isoquinoline-3-carboxylate 1046687.477 1358313.535 931031.9251 865228.1336 837715.6684 397165.4791 928696.9659 446326.9406 906022.7109 960089.8699 845877.5909 981375.3317 16486.31486 11352.11628 11396.5053
"7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane" 294278.841 1438497.987 970173.7877 298961.2609 423625.0251 295092.1333 1920271.076 190058.4926 1166383.814 171716.1934 337857.5086 786148.424 199160.1627 99315.22769 118995.9357
N-(2-Cyanoethyl)-L-glutamine 164165.5271 175068.9635 147706.8273 67627.03992 73428.06966 50326.41016 918883.7619 741157.339 867968.9041 1239918.804 1380291.287 1231980.761 21198.76489 10252.09259 10492.51676
Ala-Tyr(Alanyltyrosine) 1361447.617 1235850.302 1256982.574 1178713.479 1394974.002 271726.418 1256303.354 1188814.101 1303921.195 1332765.812 1299436.006 1091942.765 9031.37569 7336.185375 7435.309695
glu-asp 217338.2348 135150.7329 137504.414 277456.8463 180739.9702 70607.53285 384164.615 286354.072 502457.6705 1128829.694 1307998.346 1236096.396 19308.03116 73485.75721 16392.05687
(S)-Methylmalonatesemialdehyde 508754.9403 487875.7314 493063.588 234422.2645 399987.2934 1895126.326 1038854.646 988552.9392 932748.3927 1288430.534 1244615.654 1200973.483 29164.13891 94171.61736 185433.1485
Biotinamide 380775.863 376600.2006 551354.7068 744678.3705 773700.0148 501428.657 484738.3168 426423.8463 327759.0746 847034.661 1255760.825 813466.4968 10859.32189 8806.056111 9453.881322
Tricetamide 389096.1283 429506.8394 380655.5022 198432.949 433460.7238 2253173.284 377076.9705 315516.328 381791.6108 437586.1813 394711.4063 380558.8656 23392.42842 18159.80155 18366.42829
Cxa-10 1321228.54 1197309.885 1002444.3 1132227.179 1420908.832 174649.9695 272037.9633 305050.3008 291954.4311 902718.1943 928976.1702 1187057.965 19978.63275 21163.22635 21472.24889
Deoxyadenosinemonophosphate 389464.7282 271174.6455 347553.7967 553236.2227 406892.6933 62834.30024 344177.842 677591.6096 658301.6252 1058492.503 1096861.12 1110688.515 15264.42086 15835.87144 16756.75787
EJ4025000 49131.03671 79413.8553 94091.37413 112593.0857 144681.3332 149491.9376 504487.7126 481466.8591 581533.6006 1187714.642 1322191.687 1173696.476 27060.42149 33001.49958 34699.84293
8-hydroxy-7-methylguanine 1109734.971 1027871.328 1105261.687 583930.6063 689405.7069 198399.9626 1232336.61 1224923.942 1307848.374 890029.8813 904362.1706 856504.01 17469.59829 14960.35566 15633.31082
O-heptanoylcarnitine 575088.7727 464114.1107 412705.0487 528946.8024 380590.1402 246101.8135 528192.6386 522196.5531 575363.5026 839164.7685 886193.4109 809169.1663 20405.3251 21375.27338 20917.54698
Ergothioneine;Thiolhistidine-betaine 1314228.683 1266935.486 1295382.915 618900.6737 630775.6277 94323.82144 671974.9833 647203.2074 613355.2421 419388.7751 414568.106 385377.0579 11435.84975 10071.249 10598.34852
Lotaustralin 721400.0039 616793.246 677394.5758 439879.9083 479219.6742 76360.34966 520240.7957 518546.7751 538494.8817 651022.6658 603969.6201 564884.7153 15407.2523 13566.07561 14076.15231
Xanthommatin 1165252.106 1071752.839 1111873.062 1087992.975 1033719.282 83576.24581 1099881.085 995447.5112 1060367.021 1051766.095 1025489.404 946111.2469 15779.27634 16787.12216 16992.17098
MFCD00009506 80382.25363 157792.15 682969.5064 106542.8938 741816.1662 185536.2976 904787.2785 81252.5975 1447982.98 592322.2518 539020.5298 615291.61 27434.8379 47151.9542 60990.02665
butanethiol 666051.0562 682683.3185 664082.8775 784404.5509 871329.1366 252416.8833 917266.8924 952797.516 910593.1846 766957.4913 790194.1831 488374.8452 18573.01987 14064.86016 13704.15227
Hydantoin-5-propionate 134987.2339 95844.61224 89557.29052 375530.4927 186087.7848 63016.60641 726497.0807 646404.5963 604553.6895 941211.4386 1009051.776 1015019.719 16039.30461 14739.01511 15394.27732
Procollagen5-(D-galactosyloxy)-L-lysine 431820.0002 354009.0018 477641.7215 389268.4501 508607.0792 231768.6841 452560.1356 441668.7541 382220.1241 896799.4435 919516.1765 947868.5748 31172.05852 22621.16001 23741.68037
1-Amino-1-deoxy-scyllo-inositol 381648.2287 342284.6234 482760.1699 667264.8297 684654.8537 61875.8334 982672.3374 1036997.331 1103291.445 1009727.248 996192.6308 961563.6683 13748.08313 144992.8679 41949.1922
carglumic acid 280618.8799 310035.3729 345035.4637 225304.8822 280663.0738 57453.26271 634125.2883 469439.4138 547077.3695 855753.8249 897216.3027 935453.197 61075.79002 23519.37055 16952.51241
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 620534.4575 679464.529 745421.2161 50487.52976 787923.3387 348186.5726 769039.8665 856815.9232 852286.0327 522662.6662 576971.3454 593361.3415 85121.96645 45005.37583 63842.33479
delta-Guanidinovalericacid 302368.6174 303755.0557 306225.1153 667186.9404 617052.9606 98688.98869 289834.8954 301349.7625 298337.5779 817588.8075 786302.4398 771793.7505 71821.91095 11531.30409 12014.83518
ser-asp 189056.4174 154157.1299 214479.1057 149540.0944 177339.8527 91241.06557 325069.3764 336853.3243 304125.5958 711826.4958 825640.1658 776103.133 23750.12686 19395.41714 19629.67653
Sildenafil 552258.652 735166.4288 614786.2291 610751.8311 687697.7111 88198.56388 511965.8838 612729.9805 719326.2127 719192.3522 864721.7242 878143.8662 17429.89126 16978.03546 16429.96893
"6-Methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5(6H)-thione" 690534.1191 399353.9657 660763.6679 683677.0934 781864.5471 275547.7371 923457.6695 839875.1255 862260.9387 741991.0401 667290.1421 715972.2817 23103.59854 24500.46734 24022.53335
5-Methyldeoxycytidine 181798.133 187996.1003 193098.7716 225956.8017 252609.6416 262280.9864 674153.7784 755518.6545 782785.3462 876342.2076 877539.2957 856465.6114 21377.54863 22037.16475 22036.73182
Homoanserine 348422.5374 314814.9554 331065.2007 207792.9167 161705.6314 94719.96834 611393.0496 669361.359 598681.8624 855271.7979 825417.7053 802947.2722 22239.60979 19560.09683 19230.70768
Liafensine 380109.9687 548616.3891 514592.0337 629176.2054 356884.3442 241052.766 596324.6529 549741.9012 415443.3952 519112.9634 564683.4979 507947.5205 20038.82359 21424.92402 20835.85841
lycopsamine 516805.3048 457734.7786 506769.6686 459277.5569 494373.7951 232478.1048 522547.2837 530135.8105 642597.1912 655237.5334 730723.1903 751455.2819 17399.22634 14313.04031 18000.23701
2H-Pyran 606474.8202 658328.3574 576106.8689 683312.9099 768479.7763 1522182.34 580003.7341 548481.3313 523197.6466 634364.8876 615866.4429 523647.9529 22507.79129 17473.04794 18173.77892
asn-lys 172796.9995 168983.6495 179201.0811 215802.4536 222679.9646 85803.51807 184459.1495 212430.0709 142160.8795 629570.6543 700655.1585 787200.9746 43926.07652 21918.96944 23740.13935
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 184877.3438 182193.7581 159918.3561 526047.1731 537962.0746 249902.9708 113710.7214 137902.296 132424.7143 658747.3036 727150.8875 655325.8392 15102.96131 13766.96576 13614.7057
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 261775.2468 274959.0577 296494.114 571851.7745 611967.1516 59774.30428 193509.1008 176167.6885 145700.4993 467771.0878 457073.9624 387342.3388 15482.50047 16896.18089 16875.80912
prohydrojasmon 756061.703 691306.1515 116628.6423 704452.0355 822138.159 300378.4613 779884.9255 743579.5547 748092.9995 95628.71549 526244.9099 108612.228 71788.36409 76629.29062 77110.45284
Loganin 202604.6871 275809.98 264158.1637 626440.0357 567386.311 31664.06028 272612.809 380640.2521 295420.5932 513845.7449 522332.9315 559041.9188 6692.637447 6943.18816 7075.952808
2-Methacryloyloxyethyl phenyl phosphate 61963.72478 60671.43543 74006.85179 251853.8616 355603.9924 86791.53089 113024.8157 86341.89251 55881.03883 477174.2184 607592.644 512325.2171 22750.13368 21199.85685 22843.45649
"1-(((5-amino-2-furanyl)methylene)amino)-2,4-imidazolidinedione" 238871.4463 198507.1442 249740.1107 358210.5427 333444.6172 95338.96145 247473.3371 230604.5618 264491.5117 512616.385 496112.8993 516077.8602 10250.46757 7742.27763 8057.604584
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 356748.3298 343881.6391 376494.9757 245247.1808 443396.9073 90092.81875 204446.506 348684.0698 362253.1675 572736.4013 483860.1553 505251.8739 26484.35249 28577.89962 29082.22647
Vildagliptin 473326.9093 401615.6678 577020.8679 327855.941 359252.5035 225718.2372 453377.8698 292789.6269 386655.5037 340068.4103 438478.5928 343337.7911 17597.58135 17716.66032 18140.20811
Pilocarpine 140932.9851 185187.0784 141883.4891 132452.4264 150419.4897 141291.6664 486031.3684 445394.0721 393681.7599 501143.4632 511787.6621 585984.5963 11481.4819 11573.41061 11993.29728
3-Aminopropane-1-sulfonic acid 246647.7503 235317.5997 177931.2623 362099.963 418080.7388 50391.83646 267576.2933 308495.3392 274457.2364 546515.2653 568581.0942 475190.3741 11462.79868 9311.229977 9437.040502
"Cyclohexane-1,2-diaminetetraacetic acid" 20025.13487 21713.58164 2953.021093 54988.31655 89060.76601 92844.47642 100217.9923 20980.6915 17315.77375 51422.07173 95428.13154 87862.53393 11557.77635 12864.65398 12045.2671
Tyr-Gly 84046.60104 80612.21436 82153.37375 79570.16975 98529.51499 104211.61 324652.584 364513.516 331113.4737 544065.4196 580798.5571 504607.4384 8793.942886 7456.189008 7788.843179
Methionylserine 70782.25668 81558.47833 91534.34787 75433.56423 73905.68109 115378.9861 225181.6821 184970.1475 218885.2637 524296.4685 364637.4373 490787.5025 11569.12021 9830.896322 10611.11392
N4-(Acetyl-beta-D-glucosaminyl)asparagine 54647.8738 137810.2655 150560.0613 297326.8772 262271.7849 86145.49256 55508.637 45429.25027 46394.98819 330454.4596 387262.6988 354026.3609 21457.44387 18188.28048 18407.95997
"7,8-dihydro-8-oxoguanine" 508816.2978 507356.9266 582997.9298 147747.3452 125289.0128 243640.8229 601855.2008 591044.3392 608965.2638 110597.3376 139799.2601 109816.2669 12307.75243 9510.73272 10232.14872
(Z)-thiofanox 61941.35091 62077.47134 68977.17728 77457.29442 81164.12217 54625.78332 289757.7877 286962.1576 291331.4184 422415.534 389598.7128 420310.0519 10901.29777 13056.56634 11739.24023
Calcimycin 235693.7612 391820.8326 171652.7542 542355.8902 255410.2876 198889.9401 524230.2071 479917.0149 244504.6112 238985.8342 113168.0827 133288.976 14984.45239 15085.84889 15446.50252
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE 240002.1193 142630.698 287686.6339 366438.3351 519516.6411 218638.8079 204732.2743 171824.1433 197580.2614 433750.6703 416513.3015 357329.9506 16916.65464 17726.14974 18129.39125
5'-S-Ethyl-5'-thioadenosine 448852.7311 419375.5933 404494.9513 378815.1001 445364.9779 177571.2442 333985.444 441593.6085 421566.0239 222473.3105 321404.9538 331321.3202 12227.13279 11486.47218 11189.82055
5-Amino-4-imidazolecarboxylate 249462.1088 258716.0296 221720.7894 376359.9269 400115.2025 236466.6407 224489.0852 211345.6875 162299.2404 251875.4628 238909.136 292589.5683 14253.25259 10511.10053 11184.20396
Ambrette musk 179065.0562 177046.8351 176952.4653 314945.3367 307681.6698 63400.75309 320313.5216 344977.9173 328278.8091 280233.6574 217164.2382 255982.563 8993.69121 8814.236524 8599.948544
Gabexate 67380.06583 53659.61593 79291.16042 16774.34689 17397.33104 198821.5677 156811.2094 136151.5732 145988.126 317137.5814 353834.1029 325656.2828 12164.38018 9179.267559 9406.282076
2-pyridone 351502.125 141680.0365 147660.3122 79133.7791 51863.69715 198568.0354 149070.0195 148922.7056 77365.55347 238856.7924 319931.5995 75508.2395 41742.93308 43046.28079 46722.33834
P-DMEA 179447.7612 188571.8608 201195.8391 240462.7306 222882.631 113833.4177 160075.6905 193099.136 182090.2982 229910.8456 204468.8509 209094.6408 20852.4096 16187.95678 16372.14737
Efloxate 120350.7568 132103.8602 112526.3196 193068.406 169770.4771 79743.20163 90100.15363 41262.08694 33816.77762 86505.67023 101203.3545 80154.73539 21318.71771 19917.58693 21406.16873
asn-val 95794.40582 152195.228 181318.5577 209300.9023 199094.2066 168859.0528 118399.6139 146120.7948 177551.6244 242013.778 208162.6858 169023.5665 9838.684652 6765.069569 6837.98078
Troxacitabine 79145.84303 93614.27957 75539.61363 177836.0665 173194.3977 60927.24824 71240.69082 119064.2834 57315.51418 221973.4785 196942.8951 184581.6567 9668.385972 8632.667735 8588.369291
Butobarbital 15314.2385 31280.09734 79038.36845 15655.86492 16366.58713 67311.42993 94312.56794 98546.30532 123987.8203 205211.4835 222342.5717 183865.6693 11037.56941 10100.36195 9949.920154
Hexamine 162369.4784 131229.1328 138270.1692 182029.4097 146014.7769 65529.79288 213122.0769 160852.6956 174010.2764 169564.4801 145399.8771 143700.8414 15628.34643 12694.90391 12866.43361
D-Asparagine 13939.54644 14143.02948 13937.36133 14106.0327 14784.09124 171221.9753 87822.62427 85962.49299 54215.34407 163290.6406 103532.5096 139141.7475 13546.82756 9144.485302 9008.280997
tyr-gln 15257.90766 12281.29542 22556.01264 17278.8788 13012.7199 61902.07787 74725.35177 70979.86227 66715.56117 143405.5273 164664.2742 111215.1536 9265.256987 8705.910866 8609.625124
N-Acetyl-4-O-acetylneuraminate 30131.057 27782.57455 20556.85969 93298.46162 88186.11516 37585.38739 22923.39134 21342.9539 21600.17565 72573.13731 63374.56147 73035.30309 13986.7926 10730.5957 11370.38331
metabolite_name Formula Calc. MW m/z RT [min] Area (Max.)
2-Mercaptoethanol 78.01448 79.02176 1.068 38360596720
Choline 103.100095 104.10737 5.889 11367483961
Hypoxanthine 136.0385033 137.04578 3.86 4605187433
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 197.09032 198.09759 0.81 10923639111
D-Phenylalanine 165.07886 166.08614 0.678 8786532510
2-Oxindole 133.05261 166.0861 0.678 8786532510
Betaine 117.07915 118.08646 5.752 8431405579
Creatine 131.06949 132.07678 6.203 8360098676
Creatinine 113.05914 114.06644 3.482 7508748996
Hexylamine 101.12082 102.1281 3.208 6587607484
Isoleucine - 6C13 137.1147 138.12198 5.195 6378661098
DL-Arginine-6C13 180.13169 181.138965 7.9925 2345698134
N-Acetyl-L-histidine 197.0799733 198.08725 6.68 1448698886
DL-Phenylalanine-6C13 171.09899 172.10627 4.705 3865384049
L(-)-Carnitine 161.1051 162.11238 6.465 3375803998
L-Histidine 155.069475 156.076755 8.522 2176981305
Zalcitabine 211.09559 212.102865 5.0065 1301109559
Dexamisole 204.07208 205.07935 0.706 2479231107
DL-Glutamine 146.06912 147.07635 6.644 2400845056
D-(+)-Pyroglutamic Acid 129.042595 138.563145 6.8435 1369267328
Nicotinamide 122.04812 123.05539 0.959 1849322975
3-Methylhistamine 96.06721 117.58786 4.704 719990377.4
N-Acetyl-L-phenylalanine 207.08946 208.09674 0.704 1333856398
sn-glycero-3-Phosphocholine 257.102725 258.110005 7.236 677354232.2
DL-Arginine 174.11165 175.11893 7.762 1148096347
Acetyl-L-carnitine 203.11572 220.136085 6.035 455709582.2
L-Glutamic acid 147.05314 148.06038 7.152 462191199.1
Adenosine 267.09653 268.10381 2.8 822190188
DD9275000 132.0687833 133.0760667 0.985666667 314873814.8
Ovothiol A 201.05715 202.064425 7.177 393537860
Adenine 135.05451 136.06179 2.55 710091388
3-(Pyrazol-1-yl)-L-alanine 155.0695 156.07678 7.0955 375910245.2
Inosine 268.08059 269.08782 4.093 639503404.5
DL-Tryptophan 204.08983 205.09712 4.55 551464618.7
"2-mercapto-4,6-dimethylnicotinonitrile" 164.04077 165.04804 0.78 530042981.8
trans-3-Indoleacrylic acid 144.5657 166.086255 4.702 525476224.4
11-Aminoundecanoic acid 201.17278 202.18005 3.923 504699228.6
Trigonelline 137.04765 138.05493 4.643 468998803.2
L-Lysine 146.10552 147.11276 7.982 370666971.4
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" 219.0619 220.06919 6.321 333293290.3
L-(+)-Citrulline 175.09565 176.10292 6.832 330396173.3
4-Methylene-L-glutamine 158.06912 176.10293 6.836 330396173.3
Acetyl-?-methylcholine 165.12945 160.1332033 4.450666667 120220177.7
4-Acetamidobenzoic acid 179.05895 185.7417467 0.808 144223151.9
Pantothenicacid(VitaminB5) 219.110595 220.117905 4.256 141948378.1
Guanosine 283.09146 284.09873 4.948 279041372.7
(S)-Carnitine 161.10522 203.13906 3.193 278373355
Guanine 151.04939 152.056665 4.5615 267419941.8
Taurine 125.014795 126.02209 5.1185 243525590.6
MFCD00025555 202.13174 211.1455675 6.2035 67639229.02
(3R)-beta-Leucine 131.0947125 132.101995 4.9545 117221127
Levetiracetam 170.10554 203.139035 4.518 140700200.7
Diglycidyl ether 115.06362 116.0709 5.827 241605996.7
2-Amino-4-methylpyrimidine 104.1993943 125.6519371 7.261142857 103787550.1
butalbital 224.116 225.12323 0.696 238648307
Methylazoxymethanol 90.04299 132.07685 6.64 225655270.7
Benzene 78.047125 99.567845 2.6845 105431086.7
[Similar to: 2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid; ?Mass: -6.7938 Da] 375.25178 393.2856 0.675 209290836.2
"6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one" 208.0654 209.07268 5.826 206915873.1
3-Guanidinopropanoate 131.06955 132.07683 6.514 199137316.3
Acetylcholine 145.1102567 146.11754 5.292333333 124500692.1
PEG-4 194.11541 195.12269 0.971 178417856
DL-Serine-13C3 108.053 109.06027 6.67 172410519
Anthranilic acid 137.04767 138.05495 0.853 166389602.9
Acetylcadaverine 144.12637 127.12308 4.687 163901466.3
Tolycaine 278.16285 279.17013 4.063 131145295.2
2-Methylhippuricacid 193.07388 194.08119 0.705 118993284.2
"N3,N4-Dimethyl-L-arginine" 202.14297 203.15025 7.596 116428402.4
"7-methyl-3-nitroimidazo[1,2-a]pyridine" 177.05138 178.05866 8.779 114463434.2
4-Methyl-5-thiazoleethanol 143.04049 144.04777 0.813 106894752.5
"3,5-Dimethyl-1-phenylpyrazole" 172.10006 173.10734 0.849 104638019.4
L-Threonine 102.03193 120.06575 6.48 101048012.8
3-Mercapto-3-methylbutan-1-ol 120.06109 121.06836 0.84 100962445.8
PEG n6 282.16764 291.688195 1.145 66769293.2
Oxibendazole 249.11093 250.1182 0.66 97527804.56
L-Carnitinamide 160.1211667 161.1284333 7.501666667 67621391.4
Stachydrine 143.0946275 152.61518 7.04125 67441025.7
alonimid 243.08932 285.12314 0.693 94927051.19
metominostrobin 284.11586 285.12314 0.694 94927051.19
2-Methylserine 119.058475 120.065745 2.4925 56033181.83
Salsolinol 179.09462 180.1019 1.636 93579581.37
5-Phosphonooxy-L-lysine 242.06666 243.07395 8.169 87075351.57
KJ9800000 398.24283 399.2501 0.664 84674956.34
2'-Deoxyadenosine 251.10171 252.10899 2.045 83174374.97
Heptaethylene Glycol 326.19376 344.2276 1.02 82901655.22
Urocanic acid 117.52965 139.050195 2.423 76946462.04
Crotono-betaine 141.11541 142.12268 3.108 71436802.87
L-serine phosphoethanolamine 228.05103 229.05832 8.136 70640829.01
1-Methyladenine 149.07016 150.07743 4.32 70064326.6
1-Oleoylglycerophosphocholine 521.34798 522.35526 3.952 67796833.87
Piperidine 85.08948 118.1229 3.757 65156004.03
Xanthine 152.0334175 153.04068 4.3225 17592573.48
Aniracetam 219.08943 220.0967 0.729 61809959.45
1-Deoxy-L-mannitol 166.0841 189.07332 3.21 61368827.5
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one" 243.1833 244.19062 0.811 60377957.44
Glucose 1-phosphate 260.02961 261.0369 8.644 59234802.02
3-Methylhistidine 169.085085 170.09236 8.5085 51487074.49
D-Proline 115.063615 116.07088 4.355 53615233.11
Acipimox 154.0354 155.04267 6.85 53625335.78
MFCD00020424 312.14716 313.15444 3.688 52103743.7
4-Nitroaniline 138.04295 156.07678 6.312 52082800.87
Medroxalol 372.16825 373.17552 0.694 51418942.79
Butyryl-L-carnitine 231.14696 232.15424 4.697 49779112.6
Dimethylaminopropionylphenothiazine 298.11378 299.12107 0.709 46538473.27
Imidazole-4-acetaldehyde 110.04802 152.08183 6.312 45933125.66
4-phenylsemicarbazide 151.07456 152.08183 6.314 45933125.66
"N6,N6,N6-Trimethyl-L-lysine" 188.15244 189.15971 8.629 45582174.63
"N~6~,N~6~-Dimethyllysine"
Pregabalin 159.12587 198.08903 6.949 43927514.72
1-Aminocyclopropane-1-carboxylate 101.04802 112.7306667 5.259666667 20735588.68
Indane 118.07829 119.08573 0.981 42957741.24
Ectoine 142.07426 143.08153 4.3 23371704.72
(R)-3-Amino-2-methylpropanoate 103.06376 104.07102 5.958 34805363
sn-glycero-3-Phosphoethanolamine 215.05581 238.04498 6.86 41937983.32
Thymine 126.043085 127.05036 1.302 36558678.72
2-Hydroxy-N-(2-hydroxyethyl)propionamide 133.0739267 178.4391367 4.678666667 18124882.83
Cytosine 111.043575 112.050855 4.349 34615852.08
4-(trifluoromethyl)nicotinic acid 191.01695 192.02423 6.82 40201416.39
Primidolol 333.16857 334.17585 3.1715 28615632.23
2-Ethyl-2-phenylmalonamide 206.10547 207.11275 0.691 38529379.1
N-Acetyl-?-D-glucosamine 221.0899 244.07911 5.275 38478514.04
Tetramethylene sulfoxide 104.02999 105.03726 0.861 37913965.76
D-Glucose 6-phosphate 260.02961 261.0369 8.277 36761327.02
2-methylbutyrylcarnitine 245.16262 246.1699 4.164 36299819.13
NPYR 100.0641 101.07137 6.646 36261309.36
2_6-Diaminoheptanedioicacid 190.095305 191.102585 5.3725 21056505.85
ser-arg 261.14358 262.15085 8.282 35450136.34
Indole-5_6-quinone 147.03199 148.03927 0.697 35245224.59
3-Dehydroxycarnitine 145.11026 146.11754 2.121 35234626.37
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 759.57768 760.58499 3.508 35025220.56
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7703 Da]" 484.35104 243.1828 4.588 34887878.6
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 180.091555 252.120335 8.2825 17286469.08
DL-Serine 105.043 106.05026 6.667 33740442.92
(R)-3-hydroxybutyrylcarnitine 247.14184 248.14912 3.4265 17015254.01
5-Methoxybenzimidazole 148.06369 149.07096 0.909 31146433.46
Leu-arg 287.19556 288.20284 6.945 31046567.58
[Similar to: IRH; ?Mass: -169.0853 Da] 255.16937 288.20288 6.937 31046567.58
2-Phenylethanol 122.07328 123.08064 0.741 30764303.27
DL-Carnitine 161.10519 162.11245 5.933 30325625.33
Asparagine 123.540295 124.547695 6.866 15935099.31
Putrescine 88.1007 72.0815 7.653 29789401.27
7-Methylguanine 165.06508 166.07235 3.337 29591989.08
PLK 356.24226 179.12843 8.582 28428950.91
Arg-Trp 360.19069 361.19796 6.445 28140440.33
Propionylcarnitine 217.13139 218.13867 5.324 26930603.35
[Similar to: PEG n7; ?Mass: -0.0002 Da] 326.19388 344.22772 1.402 25766558.03
NLK 188.11606 189.12334 6.472 25690022.85
"2,2'-Iminodipropan-1-ol" 133.11034 134.11762 3.926 25102698.75
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 206.09025 207.09753 7.092 25026566.09
N-Acetyl-L-methionine 191.06157 192.06884 2.169 24680899.19
4-[(3-Acetamidopropyl)amino]butanoic acid 202.13177 203.13905 5.822 24396257.21
6-cyclohex-3-enyl-5-nitropiperidin-2-one 224.11359 225.12087 3.221 23949438.62
Pyridoxal 167.05824 168.06551 1.558 23666099.04
Leucylproline 228.14735 229.154625 6.2785 15223481.92
MFCD05863969 354.27663 355.28391 0.708 23045487.39
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide" 376.13821 377.14548 6.889 22977143.62
Histidylglycine 212.09085 213.09812 8.234 22643677.5
L-Pyroglutamic acid 129.04264 130.04998 7.482 22629059.53
S-Adenosylmethionine 398.13703 399.1443 8.8 21630374.13
Threonine 119.05849 120.06577 3.881 21334676.68
D-(-)-Aspartic acid 133.03757 134.04485 8.157 20831866.05
IE1225000 103.11131 104.11859 4.444 20302376.99
N-(6-Aminohexanoyl)-6-aminohexanoate 244.17861 245.18589 4.09 20139749.57
APM 175.08445 176.09173 6.497 20049953.71
6-Oxo-pipecolinic acid 143.058245 168.591895 5.4065 15399199.94
Carbofuran 221.10503 222.11234 0.68 19989126.71
N2-(D-1-Carboxyethyl)-L-lysine 218.1266033 219.1339133 5.618333333 5407641.009
Myristamide 227.2248 228.23208 1.263 19673209.92
2-Hydroxyphenethylamine 137.08403 170.11751 0.941 19392272.96
Aceclidine 169.11028 170.11753 0.921 19392272.96
5'-Methylthioadenosine 297.08937 298.09664 1.016 19344581.33
N-Acetylornithine 174.100445 175.10773 6.526 12794366.29
Palmitoylcarnitine 399.33475 400.34197 3.186 19092463.98
Cytarabine 243.0854 244.09272 4.782 18896184.47
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 158.05786 159.06513 0.672 18845781.46
gln-asn 260.11193 261.11921 7.497 18736442.57
beta-Alanyl-L-arginine 245.14869 246.15597 8.014 18457019.3
L-(-)-Methionine 132.02454 150.05836 5.362 18337296.93
3-Hydroxycyclohexanone 114.06833 115.07561 0.779 18190215.36
1-Deoxy-D-altro-heptulose7-phosphate 274.04514 275.05239 7.503 18148515.13
Homoarginine 188.12726 189.13453 6.298 17948274.13
S-Adenosylhomocysteine 384.1213 385.12858 6.632 17607556.3
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile 185.09947 208.08868 6.413 17444968.23
Uracil 112.02759 113.03486 2.899 17280100.86
"N-[(1R,9S)-11-(1-Acetyl-4-piperidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-chlorobenzenesulfonamide" 504.16891 527.15814 7.472 16800046.74
"12,13-Epoxytrichothec-9-ene-3,7,8,15-tetrol" 298.14139 299.14867 0.95 16603352.89
4-Coumarylalcohol 150.0681433 169.0781533 3.174333333 7938265.338
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 182.09422 183.10157 0.746 16238461.08
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0423 Da] 387.24647 388.25374 1.041 16156692.28
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 21.0157 Da] 370.21993 388.25375 1.063 16156692.28
4-Butyloxazole 125.08422 126.0915 7.801 16123131.94
N-Acetylneuraminic acid 288.10274 289.1098933 8.170666667 9216601.66
Ornithine 132.0901 133.09723 8.029 15948003.48
1-Naphthylacetylspermine 370.27159 371.27887 0.719 15886002.81
S-Lactoylglutathione 379.10474 380.11199 6.866 15628767.75
ile-his 268.15337 269.16065 6.464 15604752.58
mebutamate 232.14222 233.14951 3.638 15372101.44
D-2-Amino-hexano-6-lactam 128.09508 129.10238 4.879 14880501.9
Val-Leu 230.16297 231.17026 4.784 14830338.46
MFCD22416941 425.35021 426.35749 3.141 14546309.08
Acetohydroxamic acid 75.0327 76.03998 6.473 14333632.73
(S)-4-Hydroxymandelonitrile 149.0477 182.0812 0.713 14260967.6
3-Amino-3-(4-hydroxyphenyl)propanoate 181.07388 182.08116 0.712 14260967.6
Butenylcarnitine 229.13134 230.13862 5.205 13410177.14
Methylimidazoleacetic acid 146.0621167 147.06938 6.510666667 7028062.189
Pirbuterol 240.14726 241.15454 6.879 13142855.29
HC blue 2 285.13215 318.16564 0.953 13018675.29
D-O-Phosphoserine 185.0089 186.01618 8.139 12326831.25
2_7-Anhydro-alpha-N-acetylneuraminicacid 291.09516 292.10244 8.463 9844851.267
Onapristone 449.29091 450.29824 5.19 12160434.5
chavicol 134.07317 135.08045 0.949 11994878.43
Nicotinamide 1-oxide 138.04525 139.05254 2.935 11883827.64
D-Raffinose 504.16897 527.1582 7.392 11875524.53
Coniferylaldehyde 178.06299 196.09681 2.968 11863677.04
gamma-L-Glutamylputrescine 217.1426967 218.14988 7.749333333 7375228.356
"3,6,9,12-tetraoxatridecan-1-ol" 208.13099 209.13827 0.944 11397509.27
2-Hexenoylcarnitine 257.16262 258.169895 3.8395 8770137.22
1_5-Anhydro-D-mannitol 164.06844 165.07572 0.95 11087107.8
EKK 307.35138 386.23954 8.246666667 11077058.67
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" 206.103605 198.10559 6.8585 6477940.436
N-Acetyl-beta-D-glucosaminylamine 220.10586 221.11312 4.544 10937086.58
Dimetofrine 227.11495 228.12217 3.479 10850172.01
D-Ala-D-Ala 160.08478 176.694832 5.3952 5595481.254
Valylglutamine 245.13745 246.14475 6.486 10676311.25
N5-(L-1-Carboxyethyl)-L-ornithine 204.110956 221.528874 5.4084 4875903.542
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 272.11187 273.11914 8.005 10601879.03
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 264.14726 265.15453 4.514 10571275.8
4-Dimethylaminoantipyrine 231.13306 232.14034 7.6375 6888484.571
MFCD00153469 229.16766 230.17499 0.831 10300466.36
N1-Acetylspermidine 187.16844 188.17572 7.509 10256456.74
CU5774000 152.08369 135.0804 0.707 10255576.05
leu-phe 278.16292 279.1702 3.694 10075033.26
Hexanoylcarnitine 259.17827 260.18554 3.833 10068346.58
C8-HSL 227.15231 244.17246 2.3455 10001060.22
Acadesine 258.09635 259.10365 3.547 10038141.49
"2,4,6-triaminotoluene" 137.09534 138.102615 5.773 9578418.457
"1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine" 831.57759 832.5849 3.379 9951649.801
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0424 Da] 387.24654 388.25382 1.492 9749532.766
N2-Acetyl-L-aminoadipate 203.079315 204.08663 6.6435 8207014.781
NP-015114 191.584265 262.12838 6.5425 9629796.632
Phenylalanylarginine 321.17993 322.18721 6.722 9612824.99
3-Amino-2-naphthoic acid 187.06668 188.07396 0.876 9603199.933
"1-(4-methyl-2-pyridyl)pyrrolidine-2,5-dione" 190.06934 191.07662 7.964 9555228.517
"2,3-Dimethylquinoxaline" 137.57115 159.091665 4.5525 9513446.369
arg-leu 287.1955 288.20288 6.76 9260418.645
L-gamma-Glutamyl-L-leucine 260.1371333 261.1444267 4.804 4295778.383
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" 214.13177 215.13904 6.353 9204060.608
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" 225.11129 226.11856 6.938 8986295.18
Pantetheine 278.12982 279.13709 0.95 8978898.606
Istamycin C1 431.27283 432.28011 1.102 8966271.165
3-Mercapto-2-butanol 106.04554 107.0529 0.915 8841711.937
"N,N-dimethyl-9H-purin-6-amine" 163.08584 164.09312 3.937 8803265.205
3-(Isothiocyanatomethyl)-1H-indole 188.04078 189.04805 0.716 8709458.902
L-gamma-Glutamyl-L-valine 246.1214 229.11813 0.951 8612192.931
4-Indolecarbaldehyde 145.05276 146.06003 4.549 8583446.712
Valylvaline 216.14738 217.15466 4.27 4517824.575
"2,6-Dimethoxy-4-propylphenol" 196.110435 197.117295 0.751 8024317.901
THTC 132.0245 150.05832 2.189 8252781.175
gamma-Coniceine 125.12063 126.12791 2.811 8226164.482
"6-[(3S)-3-{5-[4-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl}-1-pyrrolidinyl]nicotinonitrile" 360.17544 361.18271 6.798 8222396.318
"4-hydroxy-6,7-diphenyl-5,6-dihydro-2H-pyrano[3,2-c]pyridine-2,5-dione" 331.08766 332.09494 8.742 8113480.045
NP-003469 296.02722 297.0345 7.502 8085838.028
PPK 340.21087 341.21815 8.323 8041589.993
Methionylleucine 262.1349933 263.1422667 4.564333333 5043856.122
2_2'-Iminodipropanoate 161.06883 162.07611 6.071 4776062.556
2_3-Dimethylmaleate 144.0423133 150.7250867 6.321 3632103.855
N-Ribosylnicotinamide 254.09012 255.0974 5.523 7712087.516
"1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" 567.33233 568.33961 3.908 7673664.855
D-Pipecolicacid 129.07911 130.08639 6.051 7527045.558
BX9286000 309.16861 310.17589 6.664 7310198.873
Hexanoylglycine 173.10524 174.11256 0.907 7263230.78
leu-his 268.1534 269.16067 6.911 7224661.905
(S)-4-Amino-5-oxopentanoate 131.0583 206.107965 5.7475 3940165.598
Phenylisocyanate 119.03716 120.04456 0.688 7158980.112
Imetit 170.06275 171.07 6.86 6912973.369
beta-Glycerophosphoricacid 172.01374 173.02101 7.104 6788227.232
L-Isoleucyl-L-alanyl-D-arginine 358.23256 359.23984 5.064 6562181.311
Mesitol 136.08897 137.09611 0.774 6505492.49
PC 785.59324 786.6005 3.473 6498873.901
Iminoerythrose4-phosphate 199.02452 200.0318 8.18 6381923.424
threonylphenylalanine 266.12651 267.133805 4.3565 3506943.074
Ser-Ser 192.07461 193.08194 7.398 6341461.861
prinoxodan 258.11159 259.11887 3.402 6304776.07
Biopterin 237.08605 238.09333 4.488 6263994.041
Fructoselysine 308.15813 309.16541 8.667 6220472.123
"2,4-dihydroxyheptadec-16-en-1-yl acetate" 1050.70728 351.24297 4.669 6189092.811
Epanolol 369.16867 370.17597 4.224 6103158.694
N5-Ethyl-L-glutamine 174.100485 175.107755 4.8905 3604333.853
L-MethionineS-oxide 165.04598 166.05328 6.855 6079853.524
[6]-Gingerol 294.18301 277.17972 0.724 6073602.172
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal 169.99801 171.00528 6.959 6057310.69
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" 288.13193 289.13921 6.406 6049452.453
N(alpha)-Benzyloxycarbonyl-L-leucine 265.13127 266.13855 4.122 6023456.562
(2E)-hexadecenoylcarnitine 397.31905 398.32633 3.203 5918390.094
Leu-Val 230.163 231.17028 7.041 5871111.044
sulnidazole 258.0786 259.08587 7.416 5699106.652
Hydroxyhexanoycarnitine 275.17317 276.18045 5.294 3038227.12
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 167.10584 168.11312 6.553 5597950.962
8-Amino-7-oxononanoate 187.12081 188.1281 0.939 5509489.721
4-Aminopyridine 94.053365 95.06067 6.432 4518535.776
Epinephrine(OrL-Adrenaline) 183.08946 184.09681 0.682 5344126.89
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 246.12149 247.1287733 6.521 3364424.815
N-Acetyl-D-quinovosamine 205.09492 247.12875 6.432 5332997.169
ARECOLINE 155.09464 156.10193 0.825 5262928.922
p-Xylene 106.07864 107.08592 0.804 5222433.427
EDDA 176.07969 188.077945 6.951 4209942.404
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 138.06807 139.07534 0.944 5060347.393
(E)-4-hydroxyphenylacetaldehydeoxime 151.06329 320.16039 5.335 5029901.634
L-Indospicine 173.11646 174.12374 4.958 5028415.117
3-hydroxydodecanoylcarnitine 359.26696 360.27423 3.8 5015563.677
"(4aR,7aS)-6-Isobutyl-4-(4-pyridinylmethyl)hexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one" 289.17479 290.18206 8.083 4999649.807
Phenacetin 179.09467 180.10192 3.657 4994930.455
"N-{[(1S,4S,6S)-4-{2-[Benzyl(methyl)amino]-2-oxoethyl}-6-isopropyl-3-methyl-2-cyclohexen-1-yl]methyl}isonicotinamide" 455.24902 456.25623 8.37 4977298.8
Methionylphenylalanine 296.11934 297.12663 4.189 4923809.519
SPK 330.19009 331.19735 8.334 4911138.769
Xanthosine 284.07551 285.08281 3.835 4898291.271
Pyrrole 67.04242 109.07618 6.549 4888730.596
Resolvin D1 376.22541 377.23248 7.767 4814161.383
N1-Acetyl-5-methoxykynuramine 236.116 237.12328 5.261 4769235.441
ë?-D-Ribofuranosylcreatine 263.111615 264.11889 6.7915 4661490.019
L-Homocitrulline 189.1116 190.11863 5.718 2661668.208
Gly-Pro(Glycylproline) 172.08485 190.11862 4.782 4736196.451
Coniferylalcohol 180.07858 181.08589 0.738 4593487.504
D-Serine 105.04293 147.07642 8.186 4570660.597
R-(+)-Etiracetam 170.10546 171.11282 8.321 4517375.096
lys-leu 259.18951 260.19679 7.6515 2753939.409
Linamarin 247.10552 248.11281 7.401 4390412.978
Deoxycytidine 227.0905 228.097765 4.985 3633282.669
Coformycin 284.11189 285.11917 8.041 4342052.456
"3-Hydroxy-5, 8-tetradecadiencarnitine" 383.26699 384.27426 3.697 4325743.945
Leucyltryptophan 317.173805 318.18108 3.941 3093475.15
1_2-Benzoquinone 108.02149 109.02876 7.542 4248033.815
Glycyl-L-leucine 188.11607 171.1128 5.791 4228934.25
Capryloylglycine 201.136815 202.144075 2.4365 3476298.352
1-Oleoyl-2-hydroxy-sn-glycero-3-PE 479.3013 480.30838 3.729 4177619.669
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 230.16296 231.17024 4.937 4157995.794
gamma-Glutamyl-gamma-aminobutyraye 232.10584 240.44038 6.308333333 2586339.169
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole" 244.10585 245.11313 6.328 4135996.78
1-deoxynojirimycin 163.08446 184.605025 5.4905 2970128.303
3-Hydroxy-cis-5-tetradecenoylcarnitine 385.28258 386.28986 3.698 3943234.044
Uridine5'-diphosphate(UDP) 404.00197 405.00926 8.255 3911182.675
dictyoquinazol B 328.14197 329.14924 4.385 3902433.043
val-arg 273.17989 274.18717 7.471 3852914.515
"(Z)-N-[(2S)-3-Amino-2-{(Z)-[(2E)-1,4-dihydroxy-4-imino-2-buten-1-ylidene]amino}-1-hydroxypropylidene]-L-valine" 300.14477 301.15204 3.982 3831275.777
thr-arg 275.15923 276.1665 8.083 3826073.16
2-Aminoacrylate 87.03226 88.03983 6.615 3784522.95
"7-{[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one" 395.688265 405.208965 6.627 3766764.292
5-Methylcytosine 125.05907 126.06634 3.731 3759661.26
L-Tyrosine 164.04738 165.05466 5.543 3707783.459
apronalide 184.12111 263.14232 4.338 3700295.131
4-Hydroxyprolyllysine 259.15311 260.16043 3.798 3666828.845
EGTA 380.14458 381.15212 4.72 3634852.243
6-Acetamido-3-aminohexanoate 188.11609 189.12335 6.247 3614344.908
N-Acetylglucosaminitol 223.10544 224.11279 6.463 3588276.889
N-Acetylputrescine 130.11074 131.11802 5.082 3544636.499
Val-lys 245.17385 246.18113 8.247 3527866.287
3-Methoxytyramine 167.09466 151.07539 3.55 3524737.642
Asp-lys 261.13237 262.13964 4.756 3497436.035
Ethylphenidate 233.47755 261.83585 8.174 2007241.107
3-hydroxyoctanoylcarnitine 303.20442 304.21166 4.243 3479343.247
Isoxanthopterin 179.0443 180.05158 4.208 3428174.494
US4550000 137.05891 160.04811 6.323 3391844.801
N2-Succinyl-L-arginine 274.12755 275.134785 7.253 1914091.19
MFCD00037215 218.0902 219.09751 6.936 3308059.42
Naphthalen-2-amine 143.07356 144.08084 4.553 3295982.223
Eglumetad 185.068765 186.07608 6.636 2955879.11
Dodecanedioicacid 230.15163 231.15899 0.698 3235415.105
"5-Methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole" 191.11563 192.12291 5.685 3191471.878
Carnosine(beta-alanyl-L-histidine) 226.1064833 227.1137533 6.813 1842462.889
ë?-Glu-Gly 204.07467 205.08195 7.513 3164876.212
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 320.23418 321.24226 0.674 3119701.874
[ST(2:0)]5alpha-androstane-3_17-dione 288.20875 321.24227 0.67 3119701.874
Leu-Pro(Leucyl-Proline) 228.14735 229.15463 5.253 3105274.743
alpha-D-Xylose1-phosphate 230.01907 231.02638 7.181 3067391.903
(4E)-2-Oxohexenoicacid 128.04749 129.05473 0.949 3025266.669
?-Lactose 359.14246 360.14974 6.5575 2908112.23
Diheptyl phthalate 191.15222 192.1595 3.491 2986695.251
UDP-N-acetylglucosamine 607.08131 608.08856 8.021 2983508.476
Glycerophosphoglycerol 246.05032 247.05763 6.435 2983267.659
glu-ser 234.085095 235.09238 7.3545 1754424.305
3'-CMP 323.05156 324.05882 7.848 2932902.094
Hexatriyne 74.01597 92.04978 0.681 2890559.827
Deoxyguanidinoproclavaminicacid 228.12219 229.12949 6.952 2886277.672
Isoquinoline 129.057895 141.056155 4.9935 1554210.264
trp-lys 332.18462 365.21812 6.627 2797529.661
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" 191.07929 233.11313 6.821 2781932.796
Queuine 277.11732 278.12456 5.69 2722249.905
"N1-(2-Cyanoethyl)-N1-(4-pyridylmethyl)-3,4,5-trimethoxybenzamide" 333.16465 356.15386 5.66 2685578.239
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate 331.23564 332.24292 3.942 2679102.71
NP-012972 262.15275 263.16003 6.708 2677025.526
"3-(3-Chlorophenyl)-5-phenyl-1H-1,2,4-triazole" 255.0594 256.06668 6.55 2667626.589
NP-022238 328.14924 351.13846 6.29 2665273.96
2-Phenyl-4-pentenal 160.08892 161.096 0.911 2630912.276
Nicotianamine 303.14287 304.15015 5.575 2609129.892
Phaseollidinhydrate 342.14615 343.15337 0.65 2568686.795
met-enkephalin 573.22558 596.21476 4.703 2568176.084
PC(o-16:1(9Z)/20:0) 773.63006 774.63735 3.596 2547909.658
L-Glutaminyl-L-proline 243.12181 244.12915 6.934 2547123.785
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 243.08539 244.09273 7.498 2521949.358
Coumarone 118.04194 136.07575 5.542 2461751.719
N-Adenylylanthranilate 466.1025 467.10978 4.697 2378619.225
2-(1-benzofuran-2-yl)-4H-chromen-4-one 262.06641 263.07369 6.055 2363538.64
N-Acetyl-L-citrulline 217.1061867 304.15774 6.165 1471649.481
Arg-Glu 303.15405 304.16132 8.267 2290983.202
(E)-Furazolidone 225.03769 226.04497 5.563 2278235.713
tranexamic acid 157.1103 158.11758 5.42 2243275.156
Osthol 244.11063 245.11792 2.428 2225239.947
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 219.08544 220.09275 7.552 2214460.178
leu-gln 259.15315 260.16044 6.027 2182686.4
4-Amino-5-hydroxymethyl-2-methylpyrimidine 139.0747 140.0818 3.284 2177318.011
5-Nitro-o-toluidine 131.545295 153.06579 6.555 2154209.153
Vicine 304.10096 305.10825 6.014 2143050.211
epsilon-(gamma-Glutamyl)-lysine 275.14797 276.15525 8.288 2118220.358
8-Hydroxyalanylclavam 216.07455 217.08184 7.456 2115607.577
N-Acetylaspartylglutamicacid 304.09049 305.09777 6.253 2113738.891
4-Guanidinobutanal 129.09045 130.0976 6.828 2077335.862
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 137.04769 138.05497 8.017 2070241.196
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 334.2142 317.21084 0.837 2029891.614
Threonylglutamine 247.11676 248.12405 7.165 1974352.426
C12-Carnitine 343.27213 344.27941 3.326 1967459.55
Methohexital 262.13157 263.13886 4.95 1944414.099
Hypotaurine 109.02015 110.0274 6.123 1938625.888
met-val 248.11942 249.1267 5.283 1928644.715
1-linoleoyl-sn-glycero-3-phosphoethanolamine 477.2872 500.27691 3.719 1921234.875
Corraton 242.10147 243.10875 7.497 1915072.082
1_4-Diaminobutane;Putrescine 88.09979 89.10706 5.195 1910487.541
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 305.10431 306.11159 5.175 1903133.581
2-Pentyl-4-propylthiazole 197.12439 198.13167 0.82 1889701.915
(R)-4-Dehydropantoate 146.0579 147.06512 0.951 1877108.216
"(1Z,2E,4E,6E)-N-(2-Hydroxy-5-oxo-1-cyclopenten-1-yl)-2,4,6-octatrienimidic acid" 233.10539 234.11267 0.711 1856397.392
Glutaminyl-4-hydroxyproline 259.1168 277.15063 7.163 1847312.632
2-Methylthiazolidine 103.04578 104.05327 5.356 1843301.134
lys-gln 274.16393 275.17119 6.488 1838170.141
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 288.17955 289.18683 8.124 1823804.096
3-Hydroxy-2-methyl-4-pyrone 126.03173 127.03913 7.488 1818580.706
Loganate 376.13813 377.1454 3.797 1793107.641
"(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"
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 175.04808 176.05535 5.828 1728807.49
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 237.03064 255.06446 7.205 1703365.745
5-L-Glutamyl-taurine 254.05714 255.06441 7.209 1703365.745
AminoDHQ 189.06371 212.05292 3.67 1682603.699
(S)-2-Acetolactate 132.04227 133.0495 4.5385 960437.2577
Secnidazole 185.08004 186.08733 7.006 1665117.664
(2R_3S)-2_3-Dimethylmalate 162.05275 271.0951267 7.133333333 1129139.248
Dihydrothymine 128.05873 129.06602 6.155 1625570.382
D-myo-Inositol1_2-cyclicphosphate 242.01908 243.02644 7.346 1622796.89
arg-gln 302.16997 303.17724 8.227 1621627.773
Apigenin7-O-beta-D-glucoside 432.10675 455.09603 6.32 1613189.126
"5,6-Dihydrothymidine" 244.10588 245.11316 2.049 1612056.83
Pyrazineethanethiol 140.04082 141.04809 6.918 1593779.696
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate 285.19389 286.20116 3.627 1576909.087
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 329.21999 330.22727 4.018 1571508.452
H3HP-DO3A 404.22721 405.23447 7.786 1544925.61
Glycylglutamine 203.0906 204.09793 7.228 1516156.044
asn-pro 229.10614 230.11343 7.067 1506610.875
6-Phenylhex-3-en-2-one 174.10511 175.11193 0.797 1506242.113
LU3453000 84.02155 102.05538 4.077 1501556.326
"2,3-Bis(octanoyloxy)propanimidic acid" 357.25132 358.2586 3.799 1500339.966
Ala-Pro(Alanyl-Proline) 186.10044 187.10774 5.1415 1295818.857
glu-thr 248.1007 249.10798 7.463 1477991.82
hercynine 197.116435 198.123705 6.5475 898951.7501
(-)-Salsoline 193.11033 194.1176 3.736 1464329.148
L-N2-(2-Carboxyethyl)arginine 246.13273 247.1400233 6.056333333 1086464.749
AMPA 186.06402 187.07136 7.147 1460207.052
N~6~-(5-Oxo-D-isoleucyl)-L-lysine
His-Ser 242.10138 243.10868 8.132 1357932.684
L-Hypoglycin 141.07948 174.11309 4.717 1338915.012
Gly-Ser 162.064075 163.07135 7.2535 930224.1026
Bis-D-fructose2'_1:2_1'-dianhydride 324.10544 325.11271 7.394 1308010.034
3-Methyladenine 149.0694 299.14617 5.096 1305609.359
Glu-Gly 204.07465 205.082015 7.0945 954703.0157
Glycylglycylglycine 189.07492 190.0822 7.483 1291314.403
1-Amino-1-deoxy-scyllo-inositol4-phosphate 259.0456 260.05288 7.695 1242098.853
[Similar to: DL-Glutamine; ?Mass: 0.0187 Da] 146.08782 147.0951 6.655 1235027.764
(S)-Nicotine 162.11508 342.26372 3.326 1208190.578
asn-arg 288.15486 289.16175 8.353 1177728.685
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate 413.31406 414.32119 3.645 1138718.312
ala-met 220.08815 221.09543 6.092 1129721.131
asp-gln 261.09599 262.10329 7.605 1128621.115
methyl isoquinoline-3-carboxylate 73.01715 74.02423 4.699 1128074.112
"7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane" 308.2196 309.22688 4.736 1127847.455
N-(2-Cyanoethyl)-L-glutamine 199.09566 200.10293 6.869 1115436.123
Ala-Tyr(Alanyltyrosine) 252.11087 253.11817 5.583 1100206.304
glu-asp 262.08 263.08729 7.409 1071320.16
(S)-Methylmalonatesemialdehyde 102.03197 120.06578 5.652 1060906.303
Biotinamide 243.10397 244.11128 5.701 1022945.644
Tricetamide 324.17002 325.1773 5.429 995347.5842
Cxa-10 327.24034 328.24803 3.405 977716.8405
Deoxyadenosinemonophosphate 331.06832 332.07544 6.838 972574.7987
EJ4025000 158.14192 159.1492 7.532 935139.2654
8-hydroxy-7-methylguanine 181.06002 182.0673 4.246 932534.8839
O-heptanoylcarnitine 273.19381 274.201085 3.7865 744977.4315
Ergothioneine;Thiolhistidine-betaine 229.08845 230.09577 5.984 926814.9865
Lotaustralin 261.1218 523.25092 7.468 876848.7316
Xanthommatin 423.06856 424.07579 6.873 868845.9137
MFCD00009506 98.1099 99.1173 3.667 862755.054
butanethiol 90.05068 73.04745 5.198 861828.2291
Hydantoin-5-propionate 172.04847 173.05574 7.515 844233.2402
Procollagen5-(D-galactosyloxy)-L-lysine 324.15303 325.16028 8.79 837983.6617
1-Amino-1-deoxy-scyllo-inositol 179.07928 202.06849 6.757 826425.8122
carglumic acid 190.05894 191.06622 7.292 823276.9906
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 177.10008 178.10735 4.795 786868.5499
delta-Guanidinovalericacid 159.100785 160.108065 5.4225 704437.9003
ser-asp 220.06935 221.07671 7.391 764384.9566
Sildenafil 474.20262 475.20947 7.764 760309.9818
"6-Methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5(6H)-thione" 167.05246 168.05975 3.6 717728.5388
5-Methyldeoxycytidine 241.10613 242.11341 3.728 687997.2605
Homoanserine 254.13774 255.14501 7.451 677642.3905
Liafensine 366.18586 367.19314 3.584 670223.2844
lycopsamine 299.17317 300.18041 4.322 630638.1506
2H-Pyran 82.0421 187.07312 5.418 618630.7265
asn-lys 260.14862 261.15564 8.542 609061.4909
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 225.1113 226.11857 6.096 582194.3939
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 214.0953 247.12878 7.048 569736.5184
prohydrojasmon 254.18817 237.18482 5.012 557897.872
Loganin 390.15114 413.14036 6.858 556491.4953
2-Methacryloyloxyethyl phenyl phosphate 286.05979 287.0671 7.147 512104.8374
"1-(((5-amino-2-furanyl)methylene)amino)-2,4-imidazolidinedione" 208.05943 434.15322 5.316 509614.5487
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 265.11605 288.10524 7.204 503797.0122
Vildagliptin 303.19544 304.20272 3.736 488331.4456
Pilocarpine 208.1212 209.12851 3.937 474998.2501
3-Aminopropane-1-sulfonic acid 139.03034 140.03762 5.59 460067.2549
"Cyclohexane-1,2-diaminetetraacetic acid" 346.13741 347.14468 7.239 457057.2695
Tyr-Gly 238.09524 239.10253 5.931 454718.2916
Methionylserine 236.08297 237.09024 5.966 427270.2384
N4-(Acetyl-beta-D-glucosaminyl)asparagine 335.13271 336.14006 7.41 396139.5483
"7,8-dihydro-8-oxoguanine" 167.04433 168.05162 4.843 394491.8177
(Z)-thiofanox 218.10945 219.11673 6.87 386535.5306
Calcimycin 523.26707 524.27435 3.729 376589.242
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE 166.0857 167.09288 3.647 341562.897
5'-S-Ethyl-5'-thioadenosine 311.10366 334.09294 5.916 340154.0525
5-Amino-4-imidazolecarboxylate 127.03837 110.03512 4.944 336929.2054
Ambrette musk 268.10592 269.11323 6.058 328138.1024
Gabexate 321.16848 322.17596 5.064 287533.3557
2-pyridone 95.03761 96.04488 5.077 241321.067
P-DMEA 169.05053 152.04724 5.434 239751.1223
Efloxate 324.09894 325.10628 7.11 236864.0858
asn-val 231.12186 232.12923 4.79 205436.2094
Troxacitabine 213.07493 236.06415 6.034 183304.7076
Butobarbital 212.11609 245.14956 6.113 177426.6134
Hexamine 140.10645 123.10322 5.597 158703.5124
D-Asparagine 132.0536 133.06088 6.123 132938.7893
tyr-gln 309.13236 310.13966 6.082 122586.6084
N-Acetyl-4-O-acetylneuraminate 351.11633 352.12369 8.182 95235.73019