Metabolite_name RefMet_name MA MB MC MD OA OB OC OD
Factors - Diet:mud crab diet Diet:mud crab diet Diet:mud crab diet Diet:mud crab diet Diet:oyster diet Diet:oyster diet Diet:oyster diet Diet:oyster diet
1_2_4-Trimethylbenzene 3353.2501 14276.0825 3151.2728 2515.9018 4644.8072 78966.0960
1_3-Diisopropylbenzene 47600.5228 153763.5112 11700.2454 16541.7409 18395.3697 360855.8074
1_4-Dimethylimidazole 711314.1850 628539.8594 783831.1880 378229.5313 1060660.0910 739374.9140
1-(4-Methoxyphenyl)piperazine 128726.7068 1581.2940 387.9632 1240.7165 1804.2199 373.2539
1_6-Dimethylpyrimido[5_4-e][1_2_4]triazine-5_7(1H_6H)-dione 83793.7683 526349.4119 132716.9172 14411.1795 9319.4255 50826.2291
1-(beta-D-Ribofuranosyl)-1_4-dihydronicotinamide 462712.0974 448534.0299 380878.9912 650763.0748 501561.8345 844846.8319
1-Hexadecanoylpyrrolidine 9134.6785 198301.4467 20614.4143 15991.2335 23737 516885.1207
1-Methyladenine 1-Methyladenine 71335.1794 78685.1559 97404.7013 66387.4752 135020.7117 104049.4493
1-Pyrroline-4-hydroxy-2-carboxylate 1-Pyrroline-4-hydroxy-2-carboxylate 615893.0569 749807.1982 602832.0075 130888.6455 663380.8244 517333.5813
2_2_6_6-Tetramethyl-4-piperidinol 2292710.4860 1893417.9070 2806647.0140 10118405.3700 2948059.7730 2458254.2190
2_2^-Iminodipropanoate 208634.6566 280611.3675 318310.6278 28660.2048 415696.2890 245839.6462
2_4-Dinitrophenylhydrazine 4310.2308 1673.5444 12618.0089 27582.3854 133538.2203 12069.6121
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 222916.4391 386753.5670 409575.3101 191068.2273 263149.9231 163038.2867
2-Amino-4-[(4-aminobutyl)amino]butanoic acid 345040.6374 373155.0968 537141.4718 161842.1449 487735.9477 375207.0907
2-Amino-4-hydroxypteridine-6-carbaldehyde 590029.5092 613868.9222 607640.4004 276620.3746 41436.8670 479595.8860
2-Amino-4-oxo-1_4_5_6_7_8-hexahydro-6-pteridinecarboxylic acid 98176.3741 174719.3158 63140.3740 28199.8485 12999.9582 31024.2110
2-Amino-7-methyl-7_9-dihydro-1H-purine-6_8-dione 137860.3680 100450.1953 129825.0631 444037.6044 113401.2217 70294.7772
2-Methylcholine 2-Methylcholine 280581.3847 336061.7661 214316.2589 95224.8377 158921.6665 265753.7117
2-Methylguanosine 2-Methylguanosine 81869.0310 84608.8740 41733.6624 24261.3361 596082.1231 10704.1719
2-oxo-1_2-dihydroquinoline-4-carboxylate 31323.4654 189770.3169 54805.0045 15224.5855 26989.5274 34412.1311
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R1 1907871.9530 2593008.1190 2709573.2370 184492.7982 1891325.6320 1693174.6370
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R2 137842.0091 431042.3456 279057.0783 14073.5298 551192.3020 202532.0267
(2S)-2-Amino-8-hydroxyoctanoic acid_R1 4837267.7090 3071387.3500 4157171.3670 513823.8155 3686347.0650 3669414.0380
(2S)-2-Amino-8-hydroxyoctanoic acid_R2 2241726.4280 2671612.8210 4086512.1690 502584.4665 4286398.1700 3059879.0820
(2S)-2-Amino-8-hydroxyoctanoic acid_R3 3539756.8560 3039121.7510 2830329.8320 782105.9023 2818363.7160 2758167.1230
(2S)-2-Amino-8-hydroxyoctanoic acid_R4 1362717.0070 1297487.7950 1487181.4390 440017.9668 1140023.8030 1206963.6200
3-[(1R_2S_5R_6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine 127222.1638 461117.9298 313137.0578 4488.7234 744349.3967 410435.6395
3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoate CAR 4:0;2Me 3371533.8600 2540803.2520 928673.4311 1387070.3500 505950.0861 1074907.1940
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 4951778.3880 5557844.9050 15126963.4200 6807721.1860 10051998.5300 11270172.6400
3-Dehydrocarnitine_R1 3-Dehydrocarnitine 8182258.0690 12326543.7500 19893941.4300 2227631.2090 10850640.4400 13084807.8100
3-Dehydrocarnitine_R2 3-Dehydrocarnitine 1169630.1240 1477835.6920 1198810.6310 306047.1104 1378979.8260 1318266.8700
3-Dehydrocarnitine_R3 3-Dehydrocarnitine 1244856.7910 1475444.4900 1427847.7920 402752.6766 1671125.2680 1088016.5940
3-Dehydrocarnitine_R4 3-Dehydrocarnitine 1110955.3010 1333533.6730 495854.6307 100120.1381 1114542.1500 1163093.7930
3-Guanidinopropanoate 3-Guanidinopropanoic acid 663346.9667 257281.6340 527570.1458 220847.2414 546965.2790 592541.1101
3-Methylcrotonylglycine 3-Methylcrotonylglycine 323145.2060 504202.4254 967294.8619 24311.9574 583530.0240 476319.2128
(3R_6R)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-methylbutanoate 21588.6177 125026.8389 8735.8660 10215.7019 16819.8616 302834.8468
4_4-Dimethyl-5-(methylcarbamoyloxyimino)valeronitrile 251387.1531 165194.1356 154778.0813 62117.4226 161260.4452 227745.0215
4-Aminohippuricacid 4-Aminohippuric acid 20362.9547 37417.7366 36941.3455 7886.2958 79800.6665 31868.2278
4-Amino-N^-hydroxypyrimidine-5-carboximidamide 13759.2825 13975.1399 19822.9764 302732.0189 18405.5995 21517.1087
4-[(E)-2-{[1-Carboxy-3-(methylsulfinyl)propyl]amino}vinyl]-2_3-dihydro-2_6-pyridinedicarboxylic acid 142232.2731 216916.8926 81273.1424 333.9526 147318.0342 33344.0587
4-Guanidinobutanal 4-Guanidinobutanal 1261504.5910 1249341.4470 1084058.1790 7146471.7870 1130004.4350 1247967.7600
4-(Heptyloxy)phenol 4-Heptyloxyphenol 1117573.9550 3728117.4060 757976.0148 586864.4224 982829.5929 8985232.8020
4-Hydroxy-5-[(E)-(hydroxymethylene)amino]-6-iminio-2-imino-1_2_5_6-tetrahydropyrimidin-5-ide 107731.7844 248532.9688 104416.5623 34801.8584 16595.4730 35595.7520
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R1 19631.3776 57119.7734 297267.0460 5389.5229 758065.7467 524760.5248
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R2 67598.0296 187000.4010 161420.0551 4228.8850 579016.1637 530347.0972
4-Methylene-L-glutamate 197718.1244 177060.8948 391949.0142 39702.5906 607437.7501 477590.9410
4-Methylene-L-glutamine 4-Methylene-glutamine 3530049.9430 7275363.7730 8027463.8900 1601199.2830 8000168.2660 7607315.3850
4-Nitroaniline 4-Nitroaniline 568820.6581 319388.3144 255380.1795 459854.0509 84798.5625 197574.1312
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 4770361.4010 5451701.8710 7822457.9120 2313519.2010 7053173.1980 6930375.0620
(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1_3-oxazolidin-2-one 375885.6436 15676.1837 6225.8017 52471.6339 6548.3511 7950.0924
(5E_7E)-Dodecadienal 182394.1958 652061.4437 97794.0343 69430.4841 126610.0840 1574137.2530
5-Methylcytosine 5-Methylcytosine 103877.0936 130674.4794 112601.2019 149411.7204 129299.1758 140802.4298
(5R_6S)-3-[(2-Aminoethyl)sulfanyl]-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 1891834.2790 212808.0725 145621.2052 244644.9069 28699.4407 501308.9791
6-Acetamido-3-aminohexanoate 5587983.9930 6975286.2250 5323764.1000 1148335.3870 5657638.8120 4573235.6660
6-Acetyl-2-amino-1_7_8_9-tetrahydro-4H-pyrimido[4_5-b][1_4]diazepin-4-one 544584.2338 756810.5413 452831.1522 43823.2595 13832.4911 345687.3480
6-Methyl[1_2_4]triazolo[4_3-b]pyridazin-8-ol 249740.7165 129614.5701 361222.2781 197212.8156 566686.8557 187458.6660
7-Aminomethyl-7-deazaguanine 7-Aminomethyl-7-carbaguanine 58205.6721 149699.1874 121841.7951 78462.1739 102572.1148 101861.1161
7-Methoxy-2-methylene-3-oxo-3_4-dihydro-2H-1_4-benzoxazine-5-carboxylic acid 28752.6068 103221.3299 40336.3658 3585.7569 174875.3560 15179.8609
7-Methylguanine 7-Methylguanine 659938.5227 598111.3602 822388.7325 1141612.3080 742757.4286 483701.6408
8-Amino-7-oxononanoate_R1 8-Amino-7-oxononanoic acid 494216.0224 247120.5876 821295.5868 320781.6393 557372.1554 1031902.6210
8-Amino-7-oxononanoate_R2 8-Amino-7-oxononanoic acid 227619.2351 137675.3173 332696.4307 81136.3080 156608.5067 231087.9609
8-Amino-7-oxononanoate_R3 8-Amino-7-oxononanoic acid 109944.1530 41058.5698 123020.9204 320781.6393 61170.0798 136352.7782
8-Amino-7-oxononanoate_R4 8-Amino-7-oxononanoic acid 45694.9268 41687.7841 90416.1068 4344.3325 145588.4812 78395.8858
8-[(Carboxymethyl)amino]-8-oxooctanoic acid Suberylglycine 6716.8312 3979.9497 54799.2346 38638.9692 221170.4138 177741.9940
8-Oxocoformycin 68616.3984 32543.6296 38433.6742 19311.8895 526027.4018 13866.2374
Aceclidine Aceclidine 663522.2760 619859.1891 920184.9209 542047.7002 690173.6599 649687.0983
Acetophenone_R1 Acetophenone 4337773.3660 436193.6684 437345.3097 597777.9347 181494.1670 826601.5134
Acetophenone_R2 Acetophenone 1721423.1340 91749.6070 284420.0143 549177.5860 223383.0246 437153.1271
Acetyl-beta-methylcholine 8098241.9080 9298809.0200 8084207.0970 3366341.4840 8342681.6020 9482065.1240
Acetylcholine_R1 Acetylcholine 10266763.5200 10628204.6300 8679167.2790 3118083.2020 2996207.7640 3750168.9970
Acetylcholine_R2 Acetylcholine 10856400.1100 9852316.4640 7101558.9020 4288977.1760 6764020.2400 6720220.8590
Acetylcholine_R3 Acetylcholine 94562.8584 110071.0867 52546.6794 57390.0699 147440.4634 54965.7746
Acetyl-L-carnitine_R1 CAR 2:0 3917968.1320 3073997.9890 1850075.7300 1837802.7260 2142267.1920 1805900.3170
Acetyl-L-carnitine_R2 CAR 2:0 173775.6844 384069.0708 331931.8560 27445.9782 734976.2983 319995.8528
Aciclovir Aciclovir 177397.2704 198515.4216 172900.8652 121012.2923 37245.5283 88624.3755
Adenine Adenine 186400.3366 113457.7332 90623.1983 50852.7887 385737.7408 171076.5960
afegostat 3063467.7980 4307274.8290 3697921.4920 833767.8205 4173132.1510 2972321.9610
Anhydroecgonine methyl ester 299155.7000 254193.2725 210975.3080 205007.0791 303962.1123 208106.2697
Arecoline Arecoline 72996.8435 63021.1649 107426.6677 51634.3701 72555.4186 135783.5061
Asparaginyl-4-hydroxyproline 157357.0185 226631.0158 69781.5281 124927.5858 67895.9861 126741.9780
Asulam 493615.2928 644119.2159 382395.3531 3507598.8430 551621.8002 396094.7627
Benserazide Benserazide 58333.6581 32094.8785 74760.2409 21515.5935 343766.7120 27030.5760
Benzimidazole 1H-Benzimidazole 62838.9886 74335.9827 95332.7510 44799.9362 101614.6791 85076.5095
Betaine Betaine 7794461.1860 7573055.2230 9128048.9430 1268859.0880 7223301.0580 7764552.0110
beta-Ionone beta-Ionone 37133.0516 288182.7751 20741.4169 22163.8065 37076.8481 674916.8541
Biopterin Biopterin 431977.4946 404099.3353 422250.9832 140227.3941 31219.7552 302874.5452
Butyryl-L-carnitine CAR 4:0 1241276.1770 649859.5815 280699.5090 205772.0556 85489.6663 213081.1898
Caprolactam Epsilon-caprolactam 13615406.0200 12163199.9100 3896028.0200 35588619.9700 3349557.7680 3711910.2910
carisoprodol Carisoprodol 36068.5733 43463.3009 33680.1875 3096.0100 405586.9254 20233.7260
Choline_R1 Choline 2651375.4380 3168592.8620 3813991.0440 3042458.1390 1460852.2960 1572686.5690
Choline_R2 Choline 1315662.8430 632089.0661 750780.6973 425645.9616 544622.7711 847873.8865
Cholinesulfate_R1 Choline sulfate 11958740.3300 7553051.7660 7318292.8470 6543680.7140 7588401.7290 9507405.6260
Cholinesulfate_R2 Choline sulfate 172572.8325 414753.5053 429093.9536 191138.5862 232849.4665 312161.6465
Creatinine Creatinine 349391.0707 175612.2708 337120.8257 339732.1126 401549.1305 469854.2999
Cyprodenate_R1 1203839.3290 3943823.3040 907049.7844 628561.4695 1025587.4510 8981381.4080
Cyprodenate_R2 246242.2228 802709.4744 171709.8115 43582.5837 56833.1992 2254887.4760
Cytosine_R1 Cytosine 275591.8409 162734.1407 277693.2899 143525.5146 1675647.1490 297299.0541
Cytosine_R2 Cytosine 573857.0973 485310.0285 397321.1606 469536.1528 1563819.6670 982995.9206
DEET N,N-Diethyl-m-toluamide 2304.0283 3679.2364 180840.4064 2283.6082 120972.9533 167085.0142
delta-Guanidinovalericacid DGVA 52967.8838 111544.7793 79840.4802 21071.5178 39662.2478 38673.1724
deoxyhypusine Deoxyhypusine 57355.5521 68100.2220 54428.9951 66935.3493 54950.2482 46164.2420
Deoxyribosetriphosphate 1161497 1192810.4860 671402.3364 799501.1272 344547.5769 693910.1218
Deoxyuridine Deoxyuridine 194094.0703 281521.1912 87817.2834 154069.7011 84990.3212 158463.1698
Dihydrothymine Dihydrothymine 2403532.8800 5818353.0900 4615308.6940 610631.4788 15851079.2400 6147945.1290
dl-Bamethane 61451.2621 99724.0766 61922.7868 6522.5095 82727.6420 56010.8865
DL-Carnitine_R1 Carnitine 9997098.3490 8039609.5030 11294763.7500 2036536.7760 9041484.2110 9919771.9370
DL-Carnitine_R2 Carnitine 3072176.0570 5271503.0150 7331784.3150 330375.1295 9764459.5880 5827987.6870
DL-Carnitine_R3 Carnitine 5327117.6390 5180812.7640 4714497.2300 4506429.7610 6635548.5300 3825630.8680
DL-Stachydrine_R1 Stachydrine 72411618.8200 78040078.9800 88851067.4100 44057274.1500 92334585.9900 78674965.6400
DL-Stachydrine_R2 Stachydrine 17876834.3000 20834221.6100 22403756.9500 11797779.8800 17713307.0900 19948660.7600
D-Phenylalanine D-Phenylalanine 1485872.5410 2113650.8310 2305946.0940 275121.9560 4292022.9910 1595133.4950
Ectoine Ectoine 15505272.9200 23279355.0100 19991796.9400 4309390.3290 24412711.3400 26753609.7700
Erucamide 13Z-Docosenamide 410338.4441 3549198.2290 1457792.0340 598411.3045 1099060.3800 13607345.2500
Ethyl N-acetyl-N-butyl-beta-alaninate_R1 12782.3417 170168.5467 16933.5798 14219.4618 24124.1806 505298.5268
Ethyl N-acetyl-N-butyl-beta-alaninate_R2 21751.7933 156320.5659 67011.5074 36053.3715 21120.3164 339104.5409
formyl-isoglutamine 83722.7983 64668.0960 70184.7929 110184.6082 15205.7005 35080.7187
Gabapentin_R1 Gabapentin 333379.1483 461881.6967 472108.3674 105761.3199 329311.6724 303682.6158
Gabapentin_R2 Gabapentin 49827.2259 76194.6158 102516.1914 57111.8569 64426.9121 38635.3222
g-Aminobutyryl-lysine 39614.4354 75783.7951 40722.3943 5879.2774 69710.5286 48751.0215
gamma-Glutamyl-gamma-aminobutyraldehyde gamma-Glutamyl-gamma-aminobutyraldehyde 33552.2889 70138.0140 28102.8221 7843.4191 166960.5533 39397.6198
gamma-Glutamylleucine gamma-Glutamylleucine 916242.3700 675804.8295 316597.3192 652572.1938 408627.8674 452570.4635
gamma-L-Glutamylputrescine_R1 gamma-Glutamylputrescine 491093.5990 752932.0395 1095937.0330 243916.9984 430069.8315 789190.5064
gamma-L-Glutamylputrescine_R2 gamma-Glutamylputrescine 24428.6549 71417.5084 20797.1817 1629.0643 66073.6574 35834.0188
gln-lys Gln-Lys 3977.0983 5061.4602 2228.2279 117711.3582 3268.3226 2932.4522
Glycylproline Gly-Pro 246343.9431 433511.4759 631441.4523 84758.6112 721299.8998 676326.9077
Guanine Guanine 62786.7766 58823.1025 47339.5772 27429.5976 601479.8312 15090.4661
Guvacoline Guvacoline 124948.1617 170727.3782 223557.5593 28169.7728 183668.1381 122325.9637
Heptanophenone 313320.6008 1145005.0140 135281.8897 123399.0386 254420.0991 2464004.2210
Hexanoylglycine_R1 Hexanoylglycine 2416795.2840 2002755.6920 1340854.2230 1408552.0370 1408487.2470 1270023.4320
Hexanoylglycine_R2 Hexanoylglycine 11426.5953 66774.4713 32985.2556 45833.7579 175680.9021 25848.4298
Hexylamine Hexylamine 110865.0863 126924.5423 133536.3370 517475.0101 125009.9151 132206.8646
Hypoxanthine_R1 Hypoxanthine 3813470.2240 4434141.6950 5878836.0620 4618457.4510 6457775.1700 3400520.3480
Hypoxanthine_R2 Hypoxanthine 854562.0772 1361353.8240 1599815.1240 1562417.5090 5304589.3710 848602.2925
Hypusine Hypusine 229346.7024 151529.5967 195111.8049 25219.8302 174840.6365 181281.9327
Imagabalin 640708.5621 738000.5197 832615.5501 219072.0486 385501.4247 393130.8217
Imidazoleacetic acid Imidazoleacetic acid 701932.8270 1466677.0720 1095158.5490 86454.1507 4744823.9170 1724101.2490
Indole;1-Benzazole Indole 5870.0665 54091.2269 4660.7938 4937.2393 6962.6565 116708.2809
ionene 12021.9474 97133.6080 6836.0561 7559.4489 10788.0279 219714.0446
Kynurenic acid Kynurenic acid 199037.4390 555842.9031 142060.2989 44473.8422 37979.7855 104842.0491
L-Alanyl-L-proline Ala-Pro 90425.1912 94168.9428 84372.0479 6551.6344 112168.7344 90355.7021
L(-)-Carnitine Carnitine 50545514.7900 42041873.3400 53641894.2800 25054039.1200 50471562.7400 41763566.3400
Leucine_R1 Leucine 9095866.7460 10069092.0400 13813317.5700 3192892.5800 13749969.6800 9840174.9160
Leucine_R2 Leucine 387865.1696 900859.1209 1835990.7690 474659.7432 3073561.5820 863962.4874
L-Indospicine Indospicine 134688.4958 235402.7397 306752.9229 72001.8527 42311.0329 105557.2515
Linoleoyl Ethanolamide Linoleoyl-EA 3511.5211 57993.5265 20276.4912 3630.6628 13341.5010 127592.7766
L-Prolinamide Methionine (S)-S-oxide 171584.1438 163629.4050 77262.8421 1222462.1720 70081.1450 63816.6731
(-)-Lupinine Lupinine 7574.7835 60168.3980 4806.2694 5429.2419 10253.3891 162437.3346
lys-thr Lys-Thr 125122.8951 215913.6923 191294.3591 15220.6156 191014.4122 132642.9358
MDMA Methylene homolog 674001.5778 333569.0254 331306.8815 259031.2261 126321.5000 264443.7204
mebutamate 21100.1663 157312.5105 30728.1572 1703.5644 2606.7706 1049405.2980
Mercaptoethanol Mercaptoethanol 193330.5481 453042.9925 418036.4010 145962.9561 359543.3101 108935.7337
Methylimidazoleacetic acid_R1 Methylimidazoleacetic acid 515139.1755 539443.6448 3749416.8940 1010438.0660 1153422.0010 460784.1346
Methylimidazoleaceticacid_R2 Methylimidazoleacetic acid 2326260.7270 3305413.8800 3548939.3530 996469.6547 2277828.2980 2720688.6210
Methylimidazoleaceticacid_R3 Methylimidazoleacetic acid 392000.1309 260227.6679 41595.4931 34083.9857 96596.7040 168784.1451
methyprylon_R1 Methyprylon 488307.5264 625230.8752 677831.0488 150524.1496 483930.3778 459192.5144
methyprylon_R2 Methyprylon 112523.7815 143406.8583 127464.4822 30895.9953 146601.1623 66683.5787
methyprylon_R3 Methyprylon 98575.6372 114292.3980 154306.4278 61204.7103 151464.3451 120207.8786
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 31920.3626 183817.6289 11990.7772 31157.2986 19910.5075 26453.7309
N-(4-Carbamimidamidobutyl)acetamide Acetylagmatine 1220872.2040 1077434.3980 414310.8398 7328372.5260 971251.7501 644155.8100
N-(5-Aminopentyl)acetamide_R1 N-Acetylcadaverine 6269279.3250 8096994.0620 994479.5742 1531154.5410 527971.8787 1863490.0280
N-(5-Aminopentyl)acetamide_R2 N-Acetylcadaverine 10348.3613 62106.8869 5219.9578 1909.9905 1211.5105 6061.0847
N5-Ethyl-L-glutamine N(5)-Ethyl-glutamine 78961.5326 99805.4782 5228.1284 196367.0280 12080.1185 17190.9742
N(6)_N(6)-Dimethyladenine 187454.4661 315940.5277 352029.9279 320690.3936 631472.6052 485306.2692
N-Acetylputrescine N-Acetylputrescine 13928041.9700 12323747.8900 3926781.0260 36247994.2200 1973027.3890 3751356.4510
N-alpha-Acetylarginine Pelargonidin 58711.2056 150385.2140 158360.5556 81250.5180 155205.9260 178826.7304
N-alpha-L-Acetyl-arginine 229696.6242 194681.6683 148994.2704 265147.9183 44006.0049 164666.9726
n-Amylbenzene 6207.8854 18235.9719 3023.3783 3116.3396 4356.5011 86415.2064
N-Carbamoylputrescine N-Carbamoylputrescine 111034.8417 119711.4305 77511.2199 769578.6976 62343.5503 56945.3544
n-Hexanamide 507684.4368 438179.0968 607358.6052 486798.0086 469552.7235 843212.3234
n-Hexanamide_R1 2366580.6780 2132784.3920 2475455.2710 851971.2592 1458847.0870 2132388.6640
n-Hexanamide_R2 1092247.4500 930344.8402 992529.4455 316149.5564 797897.4898 646597.2032
Nicotinamide Niacinamide 76920.8788 106253.7145 77083.6776 86603.7963 83360.2949 72826.3785
N-Methylpyridinium N-Methylpyridinium 20358.8161 45761.4716 59642.4937 648.6293 118669.8406 35763.3683
N_N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide_R1 231577.1393 708905.2478 149313.9909 725954.5135 97830.9313 116267.1081
N_N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide_R2 105222.9438 83345.5563 77822.6461 71263.8409 78079.3058 77782.5907
N_N-Diisopropylethylamine (DIPEA) 9570332.1330 4012120.6060 6908794.3210 96645324.8400 4489954.3690 6145833.9900
N-Tridecanoylglycine 18295.6452 97905.7348 8894.2704 8548.7730 11602.5601 293366.4970
N-Undecanoylglycine_R1 N-Undecanoylglycine 766369.0492 1866997.1970 1168867.3250 356311.2878 286967.3121 4917050.8560
N-Undecanoylglycine_R2 N-Undecanoylglycine 462544.2500 1475987.6920 296970.6704 250672.2591 377181.4844 3735075.4660
Oleoylethanolamide Oleoyl-EA 4151.1316 41121.2075 22653.7913 6015.3438 13198.4523 176804.8727
Pantothenicacid(VitaminB5)_R1 Pantothenic acid 171819.1824 705855.0495 484821.8828 52248.0435 1227763.8440 549738.3305
Pantothenicacid(VitaminB5)_R2 Pantothenic acid 16822.7455 31530.6511 32270.5813 6042.9223 83435.2606 34797.9023
Paracetamol_R1 Acetaminophen 130016.7890 200202.3439 217110.7169 163252.5857 326641.3900 160833.0481
Paracetamol_R2 Acetaminophen 77879.7997 88136.7423 125828.6393 51978.2700 123786.1097 115428.1453
p-cymene p-Cymene 3859.6316 41859.0118 3709.6639 3383.7132 4693.4719 97415.9951
PEG n10 117387.7956 237506.6998 40907.1110 877408.1580 38035.5004 83171.6283
PEG n5_R1 Pentaethylene glycol 934612.5756 682702.9426 822519.3095 1223921.8600 295612.5784 524935.8210
PEG n5_R2 Pentaethylene glycol 237862.8634 153332.3849 182381.0816 206230.2536 54617.8847 134670.0714
PEG n6_R1 649198.2151 1066034.5730 644262.4678 1561217.7120 315953.8702 824625.6903
PEG n6_R2 456557.4881 221655.6377 448548.2343 1085065.1940 86569.4676 174126.6976
PEG n6_R3 456557.4881 376081.9960 448548.2343 1085065.1940 197398.6753 519695.6410
PEG n7 163534.1062 216482.0570 105822.6732 1078150.3800 67673.1953 148185.9251
PEG n8 467297.4332 658599.6654 213032.3659 1638913.0410 148133.1416 295394.4214
PEG n9 217039.0980 327543.4058 104516.2240 931329.1673 66918.1072 141489.0803
Phenacetin_R1 Phenacetin 8643536.5060 16812898.5900 14326970.9700 1360682.5000 36878757.1100 9843468.6900
Phenacetin_R2 Phenacetin 66501.3106 25848.1493 60263.0532 27623.0995 30890.1940 19507.9589
Pregabalin_R1 Pregabalin 2832875.5790 3401532.6240 2307963.2920 2475958.3450 3655916.8430 2374075.2970
Pregabalin_R2 Pregabalin 298748.7070 304624.7152 381699.6156 29571.0679 297259.8458 239065.5350
Prenyl-L-cysteine S-Prenyl-L-cysteine 841397.8861 577062.9515 554665.8890 137398.3151 541970.4429 340686.0232
Proclavaminicacid Proclavaminic acid 29980.7511 31919.2570 17790.4827 49901.8306 90656.9922 28639.2854
Prolylleucine Pro-Leu 243152.9112 106793.5177 133739.5410 60307.6447 44965.8579 123697.4424
Propionylcarnitine CAR 3:0 2242937.7070 1758558.7780 1095516.5930 633317.2018 869533.1789 928238.5113
Psilocybin Psilocybin 729926.0907 744820.7852 455826.9414 286925.8710 151939.4490 480266.9315
p-Xylene p-Xylene 6166.4902 43526.9092 3312.7911 4784.0282 5843.7949 93819.0949
(R)-1-Aminopropan-2-ol 1274476.1090 1699911.5930 1191211.9080 91391.8289 246657.2942 437229.2953
RiboflavinB2 Riboflavin 673382.7667 748942.8023 539492.4232 223821.6896 177111.3251 564136.9864
(S)-1-Pyrroline-5-carboxylate 1-Pyrroline-5-carboxylic acid 186494.4913 153457.9789 246585.0874 73591.7668 572965.9720 307971.0927
(S)-Carnitine Carnitine 7654920.8550 5271503.0150 7477372.3460 592424.2801 2354444.7140 3800634.8690
(S-(R*_R*))-3-((1-Carboxy-3-phenylpropyl)amino)-2_3_4_5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid 2241.6259 33120.6988 17959.2325 7070.3618 1488080.9110 26636.4048
S_S-Dimethyl-beta-propiothetin 1615.7238 4043.0347 9728.0307 11845.1558 139999.7106 24143.5210
Sulfanilic acid 5146354.4390 7909759.0330 4555030.8290 1051150.1660 2353206.9130 3876785.8110
Taurine Taurine 673086.8510 865192.7512 515301.5572 514289.9929 1077320.7640 425487.5102
tetrahomomethionine Tetrahomomethionine 53794.2335 75665.4633 65433.5153 5707.6502 88727.4889 49981.0915
Tetrahydro-2-thiophenylacetic acid 36642.6428 91111.7060 100534.8799 9418.9349 127184.5416 34643.7702
tranexamic acid_R1 Tranexamic acid 2711792.1610 2466326.9350 2314420.6170 1384110.4880 2146378.6490 2412119.0990
tranexamic acid_R2 Tranexamic acid 229582.9592 313288.4653 864973.9718 344594.8941 239725.2788 678058.4458
tranexamic acid_R3 Tranexamic acid 288366.9733 439466.8142 170449.3119 78916.5950 294416.8054 110616.6888
trans-Methyl dihydrojasmonate 457497.8131 1457666.4950 295035.5344 247744.7901 372649.5717 3654641.8170
Trigonelline_R1 Trigonelline 42070249.9800 49222596.5700 63467273.1900 32170156.1900 66752097.0900 56937641.5100
Trigonelline_R2 Trigonelline 1109556.3320 244257.8637 3712309.4380 448911.6985 4122071.0190 654353.9361
trihomomethionine Trihomomethionine 470326.8819 258316.5327 847882.7603 265308.4050 389150.2836 334454.0232
tybamate 182238.3975 404698.6208 282115.1378 4353.8525 647921.0632 132612.1170
Tyramine Tyramine 658370.6598 88014.1630 95741.5797 151720.5777 46392.3159 208199.4391
tyramine sulfate_R1 12016541.6400 2323650.7060 1973157.8380 4149152.7990 1107299.1400 3961547.2190
tyramine sulfate_R2 6322157.5120 949044.9738 684605.4524 2618751.8430 863456.9209 2594628.5430
tyramine sulfate_R3 27230.9284 150309.8076 4194.8495 787298.5803 737672.2079 2369680.1780
UNII:212JQJ15PS 8924.7977 76857.6906 6226.4610 5395.6031 8589.8922 164048.1319
UNII:6S7S02945H 1922.4691 13882.6512 7630.8519 1548.4919 4999.2203 63566.4841
UNII:BI845A018T 1285409.4210 4331603.1090 932547.2621 655836.4154 1075977.8590 9817904.1840
UNII:OG645J8RVW 674303.9163 359192.3770 992638.1941 528154.2667 838764.8705 1308788.9180
UNII:V18J24E25E 204334.2581 337147.9683 284336.8618 12835.3584 255257.1680 165440.8495
Valerolactam 2-Piperidinone 3019407.5160 4929004.7240 3445720.3510 5636146.1880 9057970.9250 6321809.4740
Valpromide_R1 2101778.9030 1935013.3330 1439267.9500 608033.7707 330197.7522 662788.8954
Valpromide_R2 171786.4290 519869.7314 1755172.2860 62573.3310 1406279.7470 299455.1328
Valpromide_R3 293329.2913 180565.8952 330908.4333 39324.7290 111617.2454 100957.1609
Valyl-4-hydroxyproline 12130.0106 89696.7185 5042.8704 13558.9272 8683.3991 11542.0184
Xanthopterin-B2 Xanthopterin-B2 272518.9431 386430.4698 115841.3581 14812.1326 809.4319 64972.5743
Xanthurenic acid_R1 Xanthurenic acid 1990773.7380 3321596.7730 890953.3955 3504.7974 1649498.3160 625181.2028
Xanthurenic acid_R2 Xanthurenic acid 1184229.8430 2137782.0330 1855113.2480 125964.0447 2519794.2820 970035.4989
Xanthurenic acid_R3 Xanthurenic acid 216368.5199 1683715.5600 220950.8083 18601.3868 572012.7832 116760.8346
Xanthurenic acid_R4 Xanthurenic acid 66253.1376 176794.7361 143531.8915 125964.0447 1190768.2170 91866.2560
Zalcitabine Zalcitabine 339266.2809 226174.7596 226034.0012 262287.8170 117210.1748 332516.9580