Metabolite_name RefMet_name Right_Retina_1_NEG Right_Retina_2_NEG Right_Retina_3_NEG Left_Retina _1_NEG Left_Retina_2_NEG Left_Retina_3_NEG Right_Retina_4_NEG Right_Retina_5_NEG Right_Retina_6_NEG Left_Retina_4_NEG Left_Retina_5_NEG Left_Retina_6_NEG
Factors - Sex:Female | Treatment:Injured Sex:Female | Treatment:Injured Sex:Female | Treatment:Injured Sex:Female | Treatment:Uninjured Sex:Female | Treatment:Uninjured Sex:Female | Treatment:Uninjured Sex:Male | Treatment:Injured Sex:Male | Treatment:Injured Sex:Male | Treatment:Injured Sex:Male | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Male | Treatment:Uninjured
10_16-Dihydroxyhexadecanoicacid 0.3251 0.0030 0.4048 0.0026 0.0060 0.3527 0.0031 0.0013 0.0024 0.0023 0.0032 0.0032
10-hydroxydecanoicacid 10-Hydroxydecanoic acid 5.8184 0.0498 7.7649 0.0423 0.0362 0.0132 0.0508 0.0442 0.0367 0.0454 0.0395 0.0281
(10S)-Juvenile hormone III diol 0.2122 0.0087 0.5303 0.0083 0.0045 1.5737 0.0063 0.0068 0.0122 0.0059 0.0064 0.0043
"1_2_3_4-Tetrahydro-β-carboline-3-carboxylic acid" 0.9735 0.0516 1.3001 0.0298 0.0276 0.0373 0.0194 0.1007 0.0408 0.0305 0.0320 0.0178
1_2_3_5-Tetrahydroxybenzene 0.4450 0.0059 0.5662 0.0790 0.1703 0.0538 0.0298 0.0687 0.1085 0.1076 0.0886 0.0327
12-Hydroxydodecanoicacid 12-Hydroxy lauric acid 0.7306 0.0279 1.0842 0.0260 0.0264 0.1149 0.0237 0.0206 0.0282 0.0380 0.0184 0.0193
"1-(3_4-Dimethoxyphenyl)-3_5-decanediyl diacetate" 0.1961 0.0232 0.2862 0.0093 0.0382 0.0076 0.0331 0.0448 0.0115 0.0583 0.0298 0.0237
1_3_5-trimethoxybenzene 2.7528 0.0154 5.4117 0.0559 1.6562 0.0135 0.0234 0.0247 0.4303 0.7153 0.1320 0.0134
"1_3_7-Trimethyluric acid" 1,3,7-Trimethyluric acid 0.1564 0.2284 0.2379 0.0714 0.2574 0.2202 0.2498 0.2449 0.0279 0.1636 0.2196 0.1690
1_3_7-Trimethyluricacid 0.4610 3.1886 0.6982 2.4068 4.5812 3.0355 1.5768 2.3422 3.5039 1.5787 1.4838 1.1366
"14_18-Dihydroxy-12-oxo-9_13_15-octadecatrienoic acid" 0.9677 0.0026 1.2477 0.0045 0.1693 0.0033 0.0027 0.0038 0.0338 0.0702 0.0075 0.0029
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 0.3256 0.0056 0.4449 0.0040 0.1592 0.0050 0.0064 0.0093 0.0762 0.0568 0.0148 0.0039
"1_5-Diphenylcarbazide" 0.6985 0.0102 0.8887 0.0046 0.1401 0.0108 0.0101 0.0105 0.0492 0.0671 0.0221 0.0098
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 7.0561 0.0398 8.2173 0.0512 0.2609 0.0426 0.0319 0.0445 0.1022 0.1060 0.0465 0.0365
"1_7-Dihydroxy-3-methoxy-2-prenylxanthone" 0.3063 0.0116 0.4309 0.0042 0.0071 0.0088 0.0084 0.0138 0.0073 0.0057 0.0063 0.0044
1-Amino-1-deoxy-scyllo-inositol 2.4230 0.0059 3.1870 0.0078 0.0096 0.0054 0.0047 0.0054 0.0089 2.2310 0.0044 0.0042
1-aminobutylphosphonic acid 0.5909 0.0534 0.7905 0.0720 0.0485 0.0441 0.0304 0.0433 0.0612 0.0304 0.0480 0.0457
1D-chiro-inositol 1D-chiro-Inositol 15.7691 18.8126 12.0875 14.3291 15.5851 17.6973 16.6560 17.1737 21.3470 10.3093 14.6409 10.6686
1-Deoxy-D-altro-heptulose7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate 1.3527 15.9212 1.0192 11.2595 10.4415 17.2321 18.7856 18.7731 20.8701 12.4500 18.0843 15.2230
1-Deoxy-L-mannitol 0.8534 0.0645 1.2060 0.0687 0.0756 0.0838 0.0623 0.0847 0.0839 0.0551 0.0788 0.0664
1-deoxynojirimycin 75.4614 0.0125 103.7436 0.1355 0.2118 0.0433 0.0275 0.0291 0.0649 3.4397 0.0196 0.0714
1-Methyladenine 1-Methyladenine 0.5534 0.2191 0.7317 0.3972 0.0017 0.5874 0.0902 0.0765 0.1662 0.1161 0.1578 0.1541
1-Methylguanine 1-Methylguanine 1.0642 5.6122 1.4877 3.9577 2.3556 3.4468 1.5142 2.2694 2.6730 1.2799 2.1019 1.5259
1-Methylhistidine 1-Methylhistidine 0.3812 0.2493 0.5713 0.1725 0.1703 0.2261 0.5551 0.8437 0.4300 0.2868 0.4817 0.2404
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 14.6071 2.0966 13.0476 0.7467 0.7911 1.6901 2.3658 3.1771 1.7375 1.5723 2.0015 1.2139
"(1R_5S_6R_7R_9S_11S_12S_13S_14S)-3-Amino-14-methyl-8_10-dioxa-2_4-diazatetracyclo[7.3.1.17_11.01_6]tetradec-2-ene-5_9_12_13_14-pentol" 0.2236 0.9906 0.3270 0.2575 0.1646 0.6870 0.9962 1.1830 0.4445 0.2991 0.7188 0.3779
"(1S_2R_3S_4S_6R_7R_8R_14S)-3-Hydroxy-2_4_7_14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01_8]tetradec-6-yl glycolate" 0.3912 0.0414 0.4978 0.0152 0.0362 0.0180 0.0210 0.0236 0.0215 0.0467 0.0256 0.0209
"(1^S_2^S)-3^_11^-dihydroxy-1^_2^_5^-trimethyl-8^-oxaspiro[oxirane-2_12^-tricyclo[7.2.1.0Â?_â·]dodecan]-5^-en-4^-one" 1.3441 0.0340 1.6499 0.0166 0.6090 0.0379 0.0215 0.0204 0.1400 0.5033 0.0552 0.0171
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 11.4058 0.0552 15.4881 0.0630 1.5584 0.0390 0.0453 0.0874 0.5373 0.6454 0.1677 0.0549
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinic acid 0.4549 0.0121 0.5851 0.0206 0.0390 0.0148 0.0181 0.0415 0.0044 0.0094 0.0125 0.0058
2_2^-Iminodipropanoate 1.4611 1.1061 2.2320 1.0596 1.0656 0.9914 1.0315 1.2147 1.1361 0.7074 0.8679 0.6433
"2_3_4_5-Tetrahydroxy-8-(3_5_7-trihydroxy-3_4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 0.3109 0.0188 0.4049 0.0202 0.0165 0.0251 0.0231 0.0229 0.0157 0.0227 0.0231 0.0241
"2_3-Dinor-6-keto-PGF1?" 0.5646 0.0023 0.7183 0.0017 0.1161 0.0026 0.0018 0.0027 0.0112 0.0814 0.0054 0.0054
2_4_6/3_5-Pentahydroxycyclohexanone 9.1610 1.0306 32.0993 0.9124 1.5116 0.8655 1.0108 1.2394 1.4880 0.7555 0.9631 0.7065
2-(4-Hydroxyphenyl)ethanol(Tyrosol) Tyrosol 0.5888 0.0051 0.7954 0.0109 0.6147 0.0048 0.0050 0.0134 0.1067 0.3021 0.0438 0.0069
"2_4-OCTADIENAL" (E,E)-2,4-Octadienal 3.3910 0.0376 4.5587 0.0337 0.0774 0.0450 0.0197 0.0412 0.0731 0.0440 0.0534 0.0225
"2_5-Dimethyl-4-ethoxy-3(2H)-furanone" 10.8663 0.0373 14.3837 0.0919 0.2894 0.0808 0.0295 0.0388 0.1297 0.1302 0.0600 0.0271
2_6-Diaminoheptanedioicacid 2,6-Diaminopimelic acid 0.8997 3.4634 1.3965 1.4722 2.1996 2.7604 2.7575 2.7021 3.2719 1.5258 2.1236 1.7390
2-(acetylamino)-4-(methylthio)butanoic acid 0.8310 0.6593 1.1186 0.4753 0.3903 0.4558 0.6038 0.9605 0.9879 0.1854 0.4582 0.4602
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate 0.4372 1.0750 0.3637 2.0315 2.0675 1.0880 0.9011 1.0168 3.4156 0.9174 0.9064 1.0670
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 7,8-Dihydroneopterin 0.2196 0.8860 0.3319 0.6563 0.6737 1.0895 0.9098 0.8091 1.0372 3.0736 0.7734 0.5406
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine 0.6810 0.0383 0.9036 0.0135 0.0188 0.0227 0.0133 0.0159 0.0111 0.0071 0.0088 0.0097
2-Amino-4-oxo-6-(1^-2^-dioxoprolyl)-7-8-dihydroxypteridine 0.5746 0.0934 0.9289 0.0614 1.5414 0.0344 0.0401 0.0446 0.3171 0.8296 0.1485 0.0210
2-Aminomuconate 2-Aminomuconic acid 1.8468 1.2421 2.5881 0.8530 0.9965 1.0960 1.4432 2.0062 1.7530 0.1609 0.0525 0.0620
2-Aminomuconatesemialdehyde 0.1884 0.0836 0.2848 0.0365 1.1480 0.0722 0.0988 0.2289 0.5533 1.8192 0.4077 0.0761
2-Carboxy-cis_cis-muconate 1.0096 1.0238 0.9055 0.7296 2.0663 1.2140 0.1847 1.4525 0.5294 4.4290 2.5020 0.4506
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 0.4151 0.0105 0.5734 0.0374 0.0270 0.0165 0.0127 0.0109 0.0326 0.0162 0.0163 0.0272
2-coumarate 3.3513 0.3091 3.9261 0.1331 0.1566 0.2093 0.1192 0.5115 0.1093 0.0466 0.3029 0.1728
2-Dehydro-D-gluconate 2-Dehydro-D-gluconic acid 2.5035 1.7216 10.1265 2.4829 2.7849 2.9727 4.1062 1.6172 4.8424 2.1466 3.1839 2.6690
2^-Deoxyguanosine 5^-monophosphate (dGMP) dGMP 59.6861 16.8238 105.4730 14.7216 13.4452 12.0943 25.1755 30.7611 31.3723 12.8426 21.6754 20.5591
2^-Deoxyinosine Deoxyinosine 1.0448 0.1272 1.4765 0.0532 0.0587 0.0736 0.0639 0.1316 0.1205 0.0451 0.0684 0.0385
"2-Dimethylamino-5_6-dimethyl-4-hydroxypyrimidine" 0.3634 0.1890 0.5441 0.1481 0.1417 0.1705 0.4541 0.7062 0.3658 0.3703 0.4045 0.2030
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide 0.6532 0.0111 0.8838 0.0120 0.2421 0.0083 0.0094 0.0239 0.1272 0.0934 0.0530 0.0101
2-Ethylhexyl sulfate 0.2617 0.0399 0.3327 0.0659 0.0246 0.0573 0.0458 0.0232 0.0324 0.0377 0.0521 0.0194
2-Formylglutarate 25.1563 2.4021 5.7703 0.9485 1.4549 1.8325 0.6293 1.2775 1.2253 0.8787 1.0842 0.6652
2-Hydroxy-3-(4-hydroxyphenyl)propenoate 9.3803 0.1619 26.5591 0.0528 0.1241 0.0697 0.1608 0.1795 0.0573 0.1031 0.1314 0.1093
"2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4_5-b]pyridine" 0.4765 0.0360 0.6437 0.0196 0.7929 0.0113 0.0233 0.0453 0.2745 0.1412 0.0992 0.0117
2-Hydroxyhepta-2_4-dienedioate 0.1518 0.0150 0.1917 0.0089 0.0364 0.0117 0.0029 0.0062 0.0108 0.0491 0.0096 0.0156
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 3.2466 0.0138 2.2728 0.0119 0.0403 0.0317 0.0178 0.0098 0.0389 0.0193 0.0218 0.0150
2-methoxyacetaminophen sulfate 2-Methoxyacetaminophen sulfate 0.2788 0.3954 0.3931 0.1438 0.2313 0.2501 0.1833 0.1898 0.2662 0.0438 0.1152 0.1551
2-Methyl-6-oxohepta-2_4-dienal 0.5256 0.0126 1.0348 0.0162 0.1913 0.0083 0.0088 0.0121 0.0910 0.0852 0.0341 0.0048
2-Naphthalenesulfonic acid 1.1717 0.4504 1.2493 0.3250 0.1802 1.9855 0.3046 0.1498 0.2153 0.1641 0.2549 0.1614
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 1.7161 0.0072 0.7798 0.0089 1.0363 0.0043 0.0059 0.0396 0.2231 0.4460 0.1012 0.0198
2-Oxosuccinamate 2-Oxosuccinamic acid 0.3502 0.0977 0.5489 0.0720 0.0494 0.0544 0.1245 0.1544 0.0269 0.0595 0.1227 0.0584
2-Phosphoglycolate Phosphoglycolic acid 1.1629 1.1911 5.8675 1.0105 1.1888 1.0959 1.0816 1.1576 1.9543 0.8610 0.9382 0.8518
(2R_3S)-2_3-Dimethylmalate 79.8624 4.5579 123.2258 2.4330 2.5257 4.9357 2.7504 3.2757 3.3677 3.1370 2.4184 1.4954
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 0.1559 0.0395 0.2058 0.0087 0.0087 0.0212 0.0089 0.0106 0.0026 0.0031 0.0074 0.0070
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 0.8487 0.0377 1.1519 0.0215 0.0606 0.0465 0.0247 0.0434 0.0338 0.0067 0.0230 0.0044
(2S)-2-Isopropyl-3-oxosuccinate 2-Isopropyl-3-oxosuccinate 8.0280 0.0272 11.7453 0.1126 0.2022 0.0266 0.0393 0.0329 0.0987 0.1440 0.0586 0.0492
"(2S_3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1_2_4-butanetriol" 0.4961 0.2260 0.7303 0.2338 0.2185 0.1621 0.1764 0.1577 0.4404 0.0956 0.0157 0.1436
"(2S)-4-(Methylsulfanyl)-2-({[(3S_4S_5R)-2_3_4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" 0.2013 0.1111 0.3070 0.1122 0.0803 0.1031 0.0881 0.1331 0.1340 0.0508 0.0933 0.0697
2-Sulfosuccinic acid 0.3609 0.2116 0.3796 0.2367 0.1824 0.4221 0.2597 0.2198 0.3002 0.0092 0.1982 0.1418
"(2Z)-3-(3_4_5-Trimethoxyphenyl)-2-propen-1-yl acetate" 0.5346 0.0015 0.7146 0.0024 0.0832 0.0019 0.0015 0.0037 0.0141 0.0434 0.0106 0.0023
"3-[2-(1_3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropyl hexopyranoside" 8.0514 0.4112 7.6732 3.8900 3.4076 5.1638 2.8974 3.3109 3.9338 2.5090 2.5928 1.8506
"3-(2-hydroxyethyl)-1_2_3_4-tetrahydrothieno[3_2-d]pyrimidine-2_4-dione" 0.3080 0.2486 0.4118 1.0282 0.4792 0.2757 1.3403 0.4234 0.2815 0.2483 0.9151 0.8170
3-(2-Hydroxyphenyl)propanoate 3-(2-Hydroxyphenyl)propanoic acid 21.8141 0.0562 27.8418 0.0359 0.7177 0.0565 0.0297 0.0412 0.3028 0.3198 0.0998 0.0543
"3_5_5-Trimethyl-2-cyclopenten-1-one" 0.7607 0.0029 0.9679 0.0024 0.0799 0.0022 0.0021 0.0047 0.0190 0.0520 0.0119 0.0038
"3_8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 0.5766 0.0092 0.7622 0.0080 0.0194 0.0084 0.0060 0.0055 0.0335 0.0029 0.0050 0.0068
3-Amino-3-(4-hydroxyphenyl)propanoate beta-Tyrosine 0.9979 0.1824 0.8674 0.0905 0.1901 0.1518 0.1532 0.2937 0.2441 0.0652 0.1336 0.1356
3-Dehydroxycarnitine 3-Dehydroxycarnitine 0.4401 0.0761 0.6648 0.0580 0.0523 0.0535 0.0464 0.0600 0.0291 0.0273 0.0343 0.0236
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid 0.5602 0.0572 0.8250 0.0526 0.0351 0.0404 0.0438 0.0414 0.0657 0.0308 0.0291 0.0576
3-hydroxy-2-methyl-1H-quinolin-4-one 0.5695 0.0080 0.7898 0.0055 0.2073 0.0066 0.0151 0.0166 0.0834 0.0691 0.0243 0.0080
3-Hydroxy-4-methylanthranilate 3.8877 1.7964 29.2996 1.6329 2.2956 1.4265 1.9261 3.0016 3.7899 1.2382 2.0896 1.6485
3^-hydroxyacetophenone;3-ACETYLPHENOL 16.9262 0.0592 21.9114 0.0463 0.3784 0.0692 0.0693 0.0516 0.2189 0.0701 0.0529 0.0211
3^^-hydroxy-geranylhydroquinone 0.3597 0.0059 0.6113 0.0037 0.3151 0.0068 0.0087 0.0085 0.0644 0.1074 0.0290 0.0037
3-Hydroxynonanoic acid 12.1443 0.1042 14.6865 0.0885 0.0481 0.1008 0.1132 0.0917 0.0402 0.0889 0.0886 0.0926
3-Hydroxytetradecanedioic acid 3-Hydroxy-tetradecanedioic acid 0.3444 0.0026 0.4527 0.0015 0.0018 0.4824 0.0022 0.0019 0.0016 0.0011 0.0008 0.0018
3-Methoxy-4-hydroxyphenylethyleneglycol Vanylglycol 2.9477 0.0100 0.8792 0.0373 1.2386 0.0073 0.0067 0.0244 0.2246 0.3668 0.1131 0.0222
"(3-Methyl-3H-imidazo[4_5-f]quinolin-2-yl)azanyl acetate" 1.0461 0.1208 1.3902 0.1125 0.2543 0.0969 0.0754 0.1775 0.1867 0.0708 0.0921 0.0784
3-Methylcrotonylglycine 3-Methylcrotonylglycine 5.9156 0.0239 5.2409 0.0308 0.4528 0.0174 0.0534 0.0620 0.2588 0.5403 0.1350 0.0318
3-Methyldioxyindole 3-Methyldioxyindole 0.2260 0.0642 0.6269 0.0148 0.0124 0.0374 0.0212 0.0980 0.0173 0.0410 0.0546 0.0279
3-Methylhistidine 3-Methylhistidine 2.4245 0.9999 3.6153 0.5340 0.8339 0.7851 3.3189 4.9934 1.9236 1.3815 2.8381 1.0317
3-Methyl-quinolin-2-ol 0.6565 0.0837 0.8883 0.1210 0.1351 0.0812 0.0699 0.0723 0.1511 0.0419 0.0689 0.0477
3-(Methylsulfinyl)alanin 0.5254 0.0377 0.7169 0.0708 0.0358 0.0628 0.0302 0.0435 0.0378 0.0360 0.0782 0.0172
3-Oxododecanoicacid 3-Oxododecanoic acid 10.4077 0.0403 13.6633 0.0497 0.0748 0.1603 0.0422 0.0269 0.1127 0.0857 0.0352 0.0417
3-(Pyrazol-1-yl)-L-alanine 3-(Pyrazol-1-yl)-L-alanine 318.5904 1.7280 146.6440 1.6389 5.4366 1.4761 2.2288 2.6276 4.7996 2.4973 2.4738 1.9240
3-Pyridylacetic acid 3-Pyridylacetic acid 27.6626 21.0910 39.1715 7.4392 16.2319 15.0901 13.6301 12.1626 17.6653 3.9374 8.1261 6.4536
3-Sulfinoalanine;Cysteinesulfinicacid 2.9847 0.2075 3.0242 0.5955 0.5003 0.2777 0.1752 0.2463 0.3453 0.2373 0.2607 0.2166
3^-UMP 3'-UMP 4.8512 4.4879 2.5991 7.6724 3.6798 3.6269 5.0577 6.1695 5.6657 2.7708 3.6611 4.5388
4-[2-Amino-3-(beta-D-glucopyranosyloxy)phenyl]-4-oxobutanoic acid 0.6585 0.0033 0.8803 0.0032 0.0194 0.0026 0.0030 0.0040 0.0104 0.0272 0.0040 0.0031
4-Acetamido-2-amino-6-nitrotoluene 2.5667 0.1238 0.9778 0.0755 2.5767 0.1018 0.2707 0.4923 1.5579 2.8373 0.8913 0.1489
4-Acetamidobenzoic acid 4-Acetamidobenzoic acid 4.6113 2.4218 6.1554 0.6566 1.8294 1.5751 1.2696 1.1824 0.8689 0.5570 0.2278 0.5687
"4-Amino-7-(alpha-D-ribofuranosyl)-7H-pyrrolo[2_3-d]pyrimidine-5-carbonitrile" 0.2481 0.1194 0.3865 0.0912 0.0709 0.0638 0.0661 0.0843 0.0946 0.0875 0.0486 0.0387
4-(beta-Acetylaminoethyl)imidazole N-Acetylhistamine 0.3441 0.8551 0.5346 0.9676 0.8462 0.9163 1.2210 1.3796 1.8711 0.8500 0.9705 0.9947
4-carboxy-2-hydroxy-cis_cis-muconate 0.5313 0.0446 0.6986 0.0702 0.0227 0.5270 0.0084 0.0492 0.9232 0.0657 0.0649 0.0314
4-chloro-1H-indazol-3-amine 1.0493 7.1541 1.4092 3.8487 5.9191 3.4161 6.4325 8.4782 6.6655 3.3511 6.4911 3.7176
4-Coumarylalcohol 4-Coumaryl alcohol 5.5096 0.1725 6.7569 0.1856 0.3030 0.0815 0.1698 0.1643 0.2227 0.1491 0.1891 0.1603
4-(Heptyloxy)benzoic acid 1.5033 0.0051 1.5888 0.0046 0.2111 0.0036 0.0024 0.0065 0.0244 0.0975 0.0060 0.0029
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 0.3919 0.1296 0.5017 0.0371 0.0190 0.0519 0.1267 0.1772 0.1299 0.0449 0.0918 0.0728
4-Imidazolone-5-propanoate 4-Imidazolone-5-propionic acid 10.3490 0.0299 17.1009 0.0258 0.0395 0.0314 0.0322 0.0458 0.0376 0.0157 0.0220 0.0207
4-methylthioanisole 2.6897 1.4786 3.8042 0.5296 1.1820 1.0914 0.9784 0.8848 1.2423 0.2810 0.5878 0.4787
4-Nitroacetophenone 4-Nitroacetophenone 1.2064 0.1075 1.7049 0.0429 0.1749 0.0746 0.0845 0.0573 0.0742 0.0809 0.0525 0.0763
4-Nitrocatechol sulfate 8.7127 1.6202 11.6302 1.1096 0.8040 1.0226 1.4795 1.7095 1.1991 0.1450 0.9485 0.9342
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid 0.2298 0.1405 0.3346 0.0785 0.0848 0.1186 0.1064 0.1028 0.1638 0.0691 0.0847 0.0757
4-O-(beta-L-Araf)-cis-L-Hyp 0.6559 0.0167 0.9017 0.0520 0.0791 0.0341 0.0101 0.0214 0.0794 0.0176 0.0019 0.0215
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid 1.2662 0.2414 1.7294 0.1337 0.1273 0.1979 0.1868 0.3205 0.2794 0.1127 0.2047 0.1768
4-Oxoproline 4-Oxo-proline 39.6186 16.8252 98.4936 16.6467 18.7195 18.2749 18.9444 21.5139 29.5253 14.9199 17.8717 15.2622
4-Pyridoxic acid 4-Pyridoxic acid 0.2148 0.3855 0.3453 0.5894 0.2829 0.4726 1.5339 1.0403 0.8165 0.8833 0.8744 0.4027
5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol 2.5506 0.1043 3.3255 0.0285 0.7132 0.0504 0.0717 0.1750 0.3851 0.4435 0.1793 0.0443
"5_6_7_8-tetrahydropterin-6-carboxylic acid" 0.2885 0.2447 0.4537 0.0528 0.0184 0.2003 0.0733 0.0973 0.0347 0.0323 0.0440 0.0177
"5-Amino-6-(4-hydroxybutanoyl)-2_2-dimethyl-2_3-dihydro-4H-chromen-4-one" 0.5059 0.0312 0.7251 0.0211 0.7071 0.0095 0.0171 0.0523 0.3676 0.1765 0.0768 0.0252
5-Aminovaleric acid 5-Aminopentanoic acid 31.9762 8.9698 54.8771 4.3477 6.2302 5.5425 5.1314 6.3832 7.7710 3.7246 3.7344 3.2309
5-hydroxy-2_4-dioxopentanoate 191.3352 9.0633 133.1094 3.5532 7.0388 6.7037 6.8560 8.4890 7.3298 8.5771 5.8530 3.8123
5-Hydroxyindole-3-acetic acid 5-Hydroxyindoleacetic acid 1.0812 0.1324 1.5116 0.0409 2.6484 0.0853 0.0966 0.1204 0.5277 1.0542 0.2656 0.0581
5-Phosphonooxy-L-lysine 21.1394 9.6482 14.7716 4.0331 5.5359 6.2380 9.9973 13.4121 5.7080 3.9405 9.3698 5.9569
6-Acetamido-3-aminohexanoate 0.2483 0.1857 0.3812 0.1255 0.1577 0.1942 0.1249 0.2872 0.1712 0.0838 0.1990 0.0763
6-Acetyl-D-glucose 6-Acetylglucose 2.2448 0.8036 2.8228 0.4634 0.5787 0.8079 0.3809 0.8407 0.6630 0.5151 0.1971 0.4145
(+/-)-6-Hydroxy-3-oxo-alpha-ionone (6S)-Dehydrovomifoliol 0.4772 0.0074 0.8509 0.0048 0.7250 0.0086 0.0113 0.0122 0.1437 0.2977 0.0835 0.0109
"6-nitro-1_3-dihydroisobenzofuran-1-one" 2.6203 0.5753 1.7284 0.3664 14.5549 0.5218 0.6155 1.3380 6.7097 6.3151 2.4832 0.5697
6-Pyruvoyltetrahydropterin 0.9329 0.1086 1.3467 0.3169 0.1057 0.0578 0.0335 0.0905 0.4497 0.0835 0.0608 0.3793
"7_8-dihydro-8-oxoguanine" 0.2607 0.4923 0.3527 0.4832 0.3049 0.4294 0.2208 0.3160 0.4517 0.2408 0.3316 0.2429
"7_8-dihydro-D-neopterin 2^_3^-cyclic phosphate" 0.5439 0.0610 0.8082 0.0154 0.0186 0.0696 0.0781 0.1309 0.0339 0.0636 0.1287 0.1261
8-Amino-7-oxononanoate 8-Amino-7-oxononanoic acid 0.2107 0.0662 0.3150 0.1225 0.1136 0.0641 0.0608 0.0608 0.1472 0.0774 0.0569 0.0567
8-DEMETHYL MEIQX 0.3434 0.4387 0.5335 0.4496 0.4088 0.4316 0.5347 0.7015 0.8438 0.4020 0.4699 0.4973
"8-Hydroxy-5_6-octadienoic acid" 15.9639 0.0263 21.4916 0.0914 0.3936 0.0301 0.0446 0.0621 0.1297 0.3740 0.0588 0.0305
8-hydroxy-7-methylguanine 8-Hydroxy-7-methylguanine 0.9834 2.4390 1.3346 2.4940 0.7417 1.7586 1.3030 1.5369 1.0504 0.6514 0.9988 0.9508
8-Hydroxyhexadecanedioic acid 0.5546 0.0048 0.7057 0.0039 0.0033 2.9973 0.0060 0.0049 0.0054 0.0038 0.0038 0.0035
9_12-Dioxododecanoicacid 9,12-Dioxo-dodecanoic acid 1.5794 0.0205 3.2083 0.0061 0.0538 0.0554 0.0124 0.0121 0.0019 0.0466 0.0134 0.0143
"9_17-dioxo-1_2_3_4_10_19-hexanorandrostan-5-oic acid" 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 0.2057 0.0056 0.2773 0.0040 0.1594 0.0050 0.0043 0.0093 0.0763 0.0569 0.0148 0.0039
(9Z)-(13S)-12_13-Epoxyoctadeca-9_11-dienoicacid 0.3047 0.0102 0.4256 0.0064 0.0930 0.0137 0.0033 0.0023 0.0411 0.0200 0.0074 0.0075
Acamprosate Acamprosate 0.4232 0.0296 0.5769 0.0314 0.0155 0.0207 0.0650 0.1044 0.0369 0.0289 0.0909 0.0230
Acetyl-L-carnitine CAR 2:0 1.1741 0.2726 1.6592 0.1078 0.2086 0.1993 0.0959 0.1778 0.1362 0.0554 0.0752 0.0657
Acrylic acid Acrylic acid 52.0259 0.3911 67.7312 0.6207 10.9457 0.4053 0.4244 0.6423 2.5469 7.1811 1.9229 0.7951
Adenine Adenine 464.3115 32.9644 556.3592 18.4731 15.5498 23.4443 32.3527 42.0293 27.7598 8.2177 23.5188 23.5403
Adenosine Adenosine 3.6230 2.0433 4.7074 3.0946 2.5597 1.5763 3.1057 3.3550 4.2319 1.7166 3.0328 2.9663
Adipic acid Adipic acid 6.4247 0.0109 9.2063 0.0288 0.1806 0.0324 0.0089 0.0157 0.1226 0.0791 0.0222 0.0104
afegostat 0.7177 0.3020 1.1082 0.1495 0.1624 0.2168 0.2975 0.4016 0.1724 0.1565 0.1930 0.1340
Ala-Pro(Alanyl-Proline) Ala-Pro 0.4273 2.2598 0.6167 0.7519 0.4797 0.9837 1.9874 1.2378 1.2929 0.3332 0.5755 0.8320
Ala-Tyr(Alanyltyrosine) 0.2353 0.1328 0.3782 0.0742 0.1036 0.1401 0.1090 0.1436 0.1948 0.0223 0.0679 0.0591
Allopurinol Allopurinol 19.5006 267.7459 21.7087 178.6587 132.7319 173.5683 97.5839 120.8179 123.0544 78.6284 118.7159 82.0213
alpha-Asp-ala 0.3419 0.1720 0.7719 0.4791 0.5501 0.1580 0.1704 0.1937 0.6190 0.0901 0.1126 0.1249
alpha-L-Arabinose 2.4375 2.4688 6.0625 1.7441 2.3604 2.0835 2.2028 3.3243 3.3003 1.3118 2.1147 1.5980
alpha-L-Glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-D-glucopyranose 0.3301 0.0282 0.5091 0.0256 0.0128 0.0356 0.0131 0.0358 0.0137 0.0186 0.0182 0.0073
alpha-Ribazole alpha-Ribazole 0.5828 0.0331 0.8316 0.0246 0.0265 0.0173 0.0110 0.0309 0.0506 0.0042 0.0085 0.0036
alpha-Santonin alpha-Santonin 0.6563 0.0103 0.9225 0.0064 0.1096 0.0118 0.0147 0.0147 0.0228 0.0513 0.0069 0.0062
?-Aminobutyric acid (GABA) gamma-Aminobutyric acid 54.1622 6.0678 66.3848 6.6750 7.7536 5.9500 6.8570 7.3065 12.2599 5.5490 6.2122 5.5404
AminoDHQ AminoDHQ 2.5991 1.4710 3.5082 1.2152 1.1439 1.2363 1.2186 1.6495 1.7289 0.9882 1.0972 1.0683
Aniracetam Aniracetam 1.6127 2.5237 0.7422 2.2613 41.3687 1.7782 2.0486 3.9537 23.3740 10.5019 9.7412 2.7157
anticapsin 0.5015 0.1459 0.6730 0.0589 0.1391 0.1221 0.1042 0.1470 0.2125 0.0350 0.0859 0.0562
APM 0.2917 0.2353 0.4375 0.2165 0.1950 0.1909 0.0612 0.0609 0.1426 0.0593 0.0504 0.0622
Arenediol 25.1577 0.0168 3.4258 0.0276 0.3682 0.0084 0.0034 0.0278 0.1079 0.0715 0.0191 0.0063
Ascorbicacid-2-sulfate 0.1919 0.0966 0.2992 0.0491 0.0856 0.0574 0.2209 0.2654 0.1982 0.1731 0.1533 0.1134
asp-gln Asp-Gln 0.7360 0.3542 1.1130 0.6613 0.6174 0.2940 0.2274 0.2698 0.8798 0.2004 0.1594 0.2344
Asp-lys Asp-Lys 0.3414 0.0009 0.4652 0.0024 0.0033 0.0015 0.0025 0.0057 0.0075 0.0024 0.0030 0.0026
Azanidazole 0.2344 0.0671 0.3543 0.0583 0.0453 0.0503 0.0639 0.0873 0.0940 0.1025 0.0325 0.0332
azidamfenicol 0.8018 2.0210 1.1210 2.0951 0.6879 2.4551 0.1167 0.0117 0.0365 0.0568 0.0457 0.0149
Benzoic acid Benzoic acid 6.8897 0.0217 31.5507 0.0516 1.1191 0.0154 0.0313 0.0346 0.2504 0.3609 0.1149 0.0353
beta-Aspartylaspartic acid 0.6147 0.3427 0.9710 0.0762 0.0732 0.1400 0.3752 0.2870 0.2860 0.0710 0.0252 0.1495
beta-Aspartylserine 0.4747 0.6524 0.7126 1.0231 1.0197 0.5923 0.5938 0.6281 1.7113 0.3956 0.4392 0.4516
beta-Glycerophosphoricacid sn-Glycero-2-phosphate 16.2412 5.7098 40.2773 17.0024 29.4929 3.5881 5.7318 6.7761 28.2430 6.2758 5.1325 4.6217
Biopterin Biopterin 0.3725 3.3208 0.4926 1.9787 1.1226 1.7667 0.7423 1.1642 1.1005 0.6577 1.0150 0.8731
(+)-Bornane-2_5-dione Bornane-2,5-dione 0.4339 0.0095 0.5877 0.0084 0.2259 0.0040 0.0077 0.0172 0.1074 0.1276 0.0119 0.0122
Brassylic acid Tridecanedioic acid 1.3872 0.0092 0.5443 0.0123 0.0159 0.0148 0.0453 0.0087 0.0204 0.0040 0.0040 0.0086
butoctamide 0.5488 0.0012 0.8014 0.0016 0.0024 1.4844 0.0008 0.0011 0.0022 0.0007 0.0010 0.0009
Butylparaben Butylparaben 1.8589 0.0307 0.9874 0.0465 0.1888 0.0293 0.0280 0.0458 0.0852 0.0879 0.0335 0.0414
Candimine 0.4520 0.0011 0.5810 0.0013 0.1191 0.0013 0.0011 0.0013 0.0400 0.0427 0.0096 0.0009
carglumic acid Carglumic acid 0.4819 0.6158 0.6759 0.9629 0.9614 0.5483 0.6239 0.6031 1.3745 0.5120 0.4926 0.4484
carzenide 0.3052 0.3903 0.4313 0.1433 0.2306 0.0096 0.1812 0.1883 0.2670 0.0436 0.1145 0.1539
Citicoline;cytidine5^diphosphocholine 0.3528 0.5218 0.5319 0.2920 0.3188 0.4136 0.5429 0.6184 0.5791 0.2664 0.3667 0.2641
clazolam 0.3760 0.1239 0.5777 0.1473 0.1673 0.1197 0.1492 0.1581 0.2325 0.1357 0.1434 0.1342
Coniferylalcohol Coniferyl alcohol 5.0920 0.0171 8.2224 0.0413 0.4613 0.0323 0.0226 0.0353 0.1489 0.1744 0.0589 0.0331
Corrinoid 0.9896 0.0042 1.3113 0.0048 0.0845 0.0040 0.0039 0.0040 0.0170 0.0334 0.0052 0.0035
Creatine Creatine 3.1676 39.8188 1.5018 26.0167 28.9726 30.9419 38.5305 47.2795 44.4232 23.5975 31.9787 23.2060
Cuauhtemone Cuauhtemone 0.4277 0.0039 0.5717 0.0059 0.0539 0.0062 0.0032 0.0034 0.0129 0.0138 0.0021 0.0052
Cuminaldehyde Cuminaldehyde 1.7965 0.0125 2.2242 0.0135 0.6448 0.0145 0.0179 0.0180 0.0719 0.2512 0.0415 0.0076
Cyclopenol 0.3724 0.4532 0.5721 0.5080 0.5537 0.3843 0.4783 0.5338 0.6383 0.4465 0.3974 0.3596
Cystathionine Cystathionine 6.3021 5.1979 4.3632 1.3498 2.9129 3.0579 5.2990 9.4857 4.9211 2.8958 4.6156 3.0291
Cytarabine Cytarabine 0.3913 0.4976 0.5239 0.3028 0.3852 0.3025 0.3707 0.5956 0.6287 0.2124 0.3840 0.2437
DA9185000 1.1206 2.5253 1.4915 11.1726 14.2875 2.9008 5.6834 5.3612 10.5075 4.3802 2.6000 5.3775
D-Ala-D-Ala D-Alanyl-D-Alanine 0.3510 1.2552 0.5287 0.7840 0.8264 0.9599 0.9559 1.0042 1.8943 0.4277 0.5454 0.6421
Dambonitol 0.4031 0.0932 0.7244 0.0538 0.0512 0.0955 0.0487 0.0724 0.1127 0.0357 0.0589 0.0686
D-Apiitol Apiitol 2.2953 0.1931 2.9438 0.1195 0.1497 0.1471 0.1567 0.1862 0.1673 0.0957 0.1182 0.1029
D-Arabitol Arabitol 2.4824 0.6028 3.1725 0.8399 0.7261 0.6147 0.5521 0.7447 0.8301 0.4177 0.5050 0.3663
D-Arginine D-Arginine 2.5442 5.8004 2.6946 2.9169 3.4468 4.6768 5.0081 5.4648 4.4401 2.9850 3.2016 2.2523
Decyl beta-D-threo-hexopyranoside 4.4941 0.0302 6.0387 0.0334 0.0357 2.8206 0.0143 0.0177 0.0335 0.0118 0.0164 0.0124
Deoxycytidine Deoxycytidine 0.3424 2.0698 0.5144 1.5337 2.1240 2.3408 3.3158 4.1330 4.2690 1.4545 2.8156 1.7216
Deoxypodophyllotoxin 0.3554 0.0040 0.5147 0.0025 0.0034 0.0026 0.0011 0.0013 0.0022 0.0012 0.0031 0.0009
D-Erythrose4-phosphate Erythrose 4-phosphate 0.8819 0.4868 1.3996 0.4369 0.3192 0.3639 0.8364 0.7998 0.6179 0.3755 0.4254 0.5235
Desmethyl Lacosamide 0.2016 0.1592 0.3007 0.0453 0.0292 0.1682 0.0772 0.1861 0.0912 0.1022 0.0466 0.0377
Dexamisole 0.3492 4.9853 0.5005 6.3896 6.8075 4.3976 2.2984 3.4534 8.8174 3.2871 4.1374 2.6241
D-(-)-Fructose Fructose 2.6810 6.6281 3.4130 2.5987 2.7755 6.3702 5.6386 7.6840 5.5082 3.2936 4.6546 3.0090
?-D-Fructose 6-phosphate Fructose 6-phosphate 109.6442 32.8530 142.0598 31.8001 32.8037 41.9955 44.7211 53.1217 69.1824 30.2297 41.2933 35.5621
D-Glutamate D-Glutamic acid 0.2128 0.0496 0.3066 0.0166 0.0945 0.0625 0.0082 0.0855 0.0172 0.1448 0.1422 0.0198
D-(-)-Glutamine D-Glutamine 41.4208 161.4803 59.6373 110.4066 133.8135 143.5071 134.3346 185.0992 195.7180 101.3655 118.5986 97.6306
D-glycero-D-manno-Heptose1-phosphate 4.3429 4.9383 2.4897 5.3435 4.2487 6.7074 5.2346 5.6329 8.7611 4.9440 5.7244 6.3021
D-Iditol 0.5857 0.4789 13.2086 0.2897 0.0760 0.7694 0.3724 0.3698 0.2599 0.3136 0.3871 0.2811
Dihydrouridine 5,6-Dihydrouridine 0.8291 0.0533 1.1782 0.0375 0.0522 0.0345 0.0064 0.0687 0.0710 0.0303 0.0292 0.0389
Dimethylaminopropionylphenothiazine 0.2889 0.1263 0.4174 0.1941 0.1023 0.0602 0.0350 0.0827 0.2693 0.0416 0.1499 0.1168
Dinoseb 2-(1-Methylpropyl)-4,6-dinitrophenol 10.0724 0.0628 3.2055 0.0721 0.0354 0.0403 0.0467 0.0339 0.0537 0.0174 0.0488 0.0764
DL-Arginine-6C13 25 25 25 25 25 25 25 25 25 25 25 25
DL-Lactic Acid 4622.7435 916.1436 7146.5201 484.4439 509.4776 792.7966 937.1893 1122.0510 1017.3555 506.7927 677.9414 569.7769
DL-?-Leucine Leucine 38.7328 32.3230 61.0476 11.0126 14.2270 20.5804 15.9863 24.8562 17.0007 8.7023 11.3882 8.7669
DL-Malic acid Malic acid 77.8899 7.0938 111.2882 7.3501 7.1491 6.0750 5.7243 6.7747 11.3610 7.7551 6.7648 5.9021
DL-Phenylalanine-6C13 25 25 25 25 25 25 25 25 25 25 25 25
D-(+)-Maltose Maltose 48.0323 3.7982 82.0785 2.4421 2.6125 3.6825 1.6633 2.4234 3.0481 2.3071 1.7324 1.0735
D-Methionine D-Methionine 1.2068 0.8632 1.8154 0.5043 0.3574 0.9526 0.7477 1.0864 1.0329 0.4122 0.4645 0.3584
D-myo-Inositol1_2-cyclicphosphate Inositol cyclic phosphate 0.2272 2.9476 0.3481 0.4405 3.2495 4.3332 3.8738 4.5388 4.8349 3.3094 4.3712 1.2522
Dodecanedioicacid Dodecanedioic acid 1.0600 0.0136 1.8747 0.0074 0.0478 0.2304 0.0117 0.0100 0.0192 0.0145 0.0089 0.0127
Dodecyl sulfate Blasticidin S 37.5715 0.5935 37.4460 0.4099 0.2495 0.2147 0.1530 0.2063 0.3377 103.7297 0.1676 0.5856
D-Ribulose 5-phosphate Ribulose 5-phosphate 1.4791 1.8964 1.2510 1.0640 0.3346 2.3862 7.5157 9.0140 2.2552 1.8369 8.0279 4.3297
D-(+)-Tryptophan D-Tryptophan 0.4855 3.7432 0.6816 2.5477 2.0004 2.6229 1.8767 3.1290 2.6231 1.1693 1.9718 1.5714
D-Xylulose 5-phosphate Xylulose 5-phosphate 15.8893 5.3951 5.3769 7.3790 6.1577 5.8383 8.7225 10.0022 5.9947 7.0761 9.0102 13.6645
"(E)-3_4_5-Trimethoxycinnamic acid" 1.1115 0.0660 1.4368 0.0377 0.2626 0.0343 0.0161 0.0252 0.0666 0.0374 0.0260 0.0179
EDDA 0.8846 2.6306 1.3554 1.7785 1.8252 2.1419 2.2143 2.2815 5.5166 1.2036 1.2265 1.7655
Emedastine Emedastine 1.5940 0.0078 2.0527 0.0153 0.0255 1.9580 0.0077 0.0093 0.0216 0.0074 0.0081 0.0095
Enprofylline 0.8247 2.9937 1.3905 2.0519 2.7705 3.0354 1.5978 3.2670 4.2023 1.9215 2.0986 1.3826
epsilon-(gamma-Glutamyl)-lysine Epsilon-(gamma-Glutamyl)-lysine 0.2544 0.0460 0.3313 0.0454 0.0173 0.0612 0.0597 0.0549 0.0336 0.0614 0.0597 0.0630
Erythritol Erythritol 0.7311 0.1925 1.0020 0.1113 0.1693 0.1423 0.1211 0.1530 0.1209 0.0743 0.0971 0.0757
Ethyl acetate Ethyl acetate 1.0547 0.3538 1.4038 1.8912 2.9280 1.0079 0.1928 0.1964 3.6974 0.4484 0.4458 1.4254
Ethylmalonic acid Ethylmalonic acid 84.1354 37.1825 118.2146 26.1287 19.3087 41.9096 12.6063 15.2090 19.7512 8.9942 9.9034 8.6725
ETHYL PROPYL DISULFIDE 0.6596 0.9697 5.6868 0.6930 0.7501 0.7185 0.5995 0.8330 0.8617 0.3874 0.6713 0.4211
Eugenol;4-Allylguaiacol 6.5034 0.0190 7.5960 0.0312 0.4696 0.0181 0.0218 0.0087 0.1277 0.2114 0.0375 0.0242
(+)-exo-5-Hydroxycamphor 0.3373 0.0281 1.0670 0.0295 0.0443 0.0106 0.0130 0.0103 0.0533 0.0159 0.0169 0.0179
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid 0.2333 0.0591 0.3334 0.3801 0.2533 0.0561 0.0085 0.1110 0.3876 0.0154 0.0044 0.1977
[FA(18:1)]9Z-Octadecen-12-ynoicacid 0.2043 0.0590 0.2920 0.3785 0.2509 0.0556 0.0085 0.1102 0.3856 0.0153 0.0044 0.0085
[FA(18:3)]13S-hydroperoxy-9Z_11E_14Z-octadecatrienoicacid 13S-HpOTrE 0.3852 0.0045 0.5150 0.0092 0.1065 0.0122 0.0043 0.0065 0.0324 0.0288 0.0068 0.0045
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 58.2118 210.6993 54.7924 136.5413 161.7832 178.5314 248.4980 315.0875 273.2386 188.2996 214.8274 173.5075
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone 0.9121 0.0017 1.2103 0.0024 0.0054 0.0061 0.0013 0.0016 0.0034 0.1239 0.0013 0.0014
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 4-Hydroxy-2-oxo-heptanedioic acid 1.6552 1.0540 4.9016 0.5651 0.5246 0.8070 0.6090 0.6455 0.0566 0.4305 0.0359 0.3024
(+)-Flesinoxan 0.3111 0.0342 0.4847 0.0307 0.0506 0.0184 0.0305 0.0172 0.0380 0.0209 0.0267 0.0169
Fludorex 0.3130 1.0314 0.4919 2.5076 2.0272 1.0045 0.6696 1.0578 2.7846 1.3958 0.8185 1.2651
formyl-isoglutamine 0.2032 0.1310 0.3217 0.0834 0.1090 0.1191 0.2136 0.3071 0.3561 0.1155 0.2343 0.1642
Furagin 0.5349 0.7380 0.8134 0.4396 0.1634 0.1140 0.3615 0.2389 0.2358 0.0680 0.1372 0.1019
Ga 0.2996 0.0017 0.4205 0.0009 0.0013 0.0014 0.0017 0.0116 0.0012 0.0006 0.0034 0.0014
gamma-Glutamyl-gamma-aminobutyraye 0.3331 2.1197 0.4955 1.7869 1.4483 1.4795 2.1507 1.7871 3.2048 0.4605 0.9381 1.2019
gamma-L-glutamyl-L-tyrosine 0.2979 0.2663 0.4254 0.1192 0.1104 0.1689 0.2288 0.2844 0.2678 0.0912 0.1513 0.2008
gamma-L-Glutamylputrescine gamma-Glutamylputrescine 0.5482 0.4391 0.8262 0.2825 0.4187 0.2602 0.5625 0.6510 0.8782 0.2384 0.2937 0.4319
Geranylhydroquinone Geranylhydroquinone 0.4200 0.0031 0.5420 0.0036 0.0790 0.0034 0.0034 0.0033 0.0488 0.0332 0.0143 0.0025
Ggamma-L-Glutamyl-L-glutamicacid 0.2246 0.1414 0.3416 0.0486 0.0278 0.0972 0.1986 0.2606 0.0759 0.0415 0.0933 0.0409
glu-asp Glu-Asp 0.2889 1.1144 0.4471 0.5749 0.4911 0.6838 1.0235 0.8419 1.4639 0.3600 0.4767 0.5898
Glucose 1-phosphate Glucose 1-phosphate 135.9813 17.1582 175.1000 10.2846 11.3471 13.2867 16.7190 19.6651 17.8952 8.3037 12.0934 9.2092
"Glucuronic acid-3_6-lactone" 10.1428 0.9195 10.8287 0.4103 1.5226 0.9065 0.4957 1.0815 0.7633 1.7980 0.9783 0.2946
Glutathione Glutathione 2.9119 0.0509 2.9096 0.4587 0.0333 0.1331 3.0507 0.0311 0.0594 0.2814 0.0107 0.0852
glu-thr Glu-Thr 0.8927 0.2027 1.3440 0.6298 0.5924 0.0837 0.1856 0.1779 1.1281 0.1029 0.0884 0.1875
Glycerophosphoglycerol sn-Glycero-3-phosphoglycerol 1.4330 2.2142 0.7363 1.2579 1.6437 0.9636 0.9707 1.3009 1.3623 0.6075 0.7817 0.5192
Glycylglutamic acid Gly-Glu 0.6882 0.5314 1.0256 0.9274 1.1189 0.3219 0.4550 0.6023 1.3519 0.2905 0.3056 0.3816
Glycylglutamine Gly-Gln 0.4955 0.0768 0.8022 0.0622 0.0305 0.0275 0.0763 0.0716 0.0928 0.0187 0.0559 0.0615
Gly-DL-Phe 0.2108 0.0121 0.2852 0.0051 0.0071 0.0037 0.0144 0.0093 0.0209 0.0012 0.0014 0.0040
Gly-Ser Gly-Ser 0.5661 0.2189 0.8467 0.4395 0.6150 0.2612 0.2685 0.1921 0.8938 0.2182 0.1631 0.2148
GMP;5^-GMP;Guanosine5^-monophosphate 21.1214 8.1587 40.4623 4.4331 4.7393 7.2022 9.5495 10.2949 14.9855 6.4264 7.7079 7.9607
Guanine Guanine 7.3527 50.3569 3.6535 64.6194 46.5923 39.2754 29.9511 37.5610 60.9621 29.8640 43.8310 42.5423
Guanosine Guanosine 1.5213 2.6314 0.7775 2.0712 2.3805 2.3399 2.2598 3.0352 3.1695 1.4988 2.1709 1.6347
Gynocardin Gynocardin 0.5649 0.0046 0.7552 0.0028 0.1033 0.0022 0.0042 0.0082 0.0266 0.1041 0.0268 0.0038
HEPES 0.4684 0.0877 0.6575 0.0180 0.0482 0.0583 0.0454 0.1002 0.0779 0.0309 0.0475 0.0138
Hexadecanedioicacid;Thapsicacid 0.4119 0.0076 0.4930 0.0132 0.0268 1.8817 0.0091 0.0067 0.0147 0.0070 0.0077 0.0073
hexobarbital 0.2164 0.0460 0.3032 0.0260 0.0263 0.0197 0.0253 0.0559 0.0674 0.0084 0.0057 0.0289
Hexyl 2-furoate 0.5197 0.0081 0.7020 0.0117 0.3518 0.0080 0.0087 0.0075 0.0928 0.1836 0.0200 0.0140
Hexylresorcinol 0.2884 0.0126 0.3855 0.0388 0.0778 0.0152 0.0126 0.0146 0.0644 0.0340 0.0189 0.0270
his-asp His-Asp 1.0523 3.8380 1.6694 3.0286 3.3469 4.0390 2.5665 3.5345 4.7509 2.1156 2.3540 1.9266
HP1760000 0.4433 0.0048 0.5927 0.0069 0.0033 0.0052 0.0037 0.0046 0.0025 0.0026 0.0031 0.0037
Ibuprofen Ibuprofen 0.4273 0.0029 0.5514 0.0030 0.1745 0.0023 0.0053 0.0073 0.0950 0.0879 0.0255 0.0079
Iclaprim 0.4625 0.0035 0.6080 0.0021 0.0104 0.0021 0.0020 0.0026 0.0120 0.0142 0.0037 0.0020
Iloprost 0.2704 0.0200 0.3567 0.0349 0.0775 0.0077 0.0233 0.0258 0.1159 0.0169 0.0117 0.0256
Inosine Inosine 19.0495 58.5878 11.8178 46.4011 50.6706 48.2964 35.7755 50.8189 57.7109 26.5230 42.9810 27.3861
iproclozide 0.4060 0.0372 0.5436 0.0434 0.0853 0.0429 0.0177 0.0260 0.0821 0.0153 0.0229 0.0285
Isatin 65.7940 0.0492 96.3332 0.1762 0.2751 0.0465 0.5724 0.1828 0.2527 0.1782 0.0535 0.0949
Isoniazid Isoniazid 0.3861 0.0021 0.4982 0.0027 0.0248 0.0021 0.0022 0.0021 0.0111 0.0163 0.0038 0.0014
(-)-Isopiperitenone 0.4354 0.0014 0.5524 0.0014 0.0776 0.0013 0.0010 0.0019 0.0083 0.0104 0.0034 0.0020
Isoxanthopterin Isoxanthopterin 214.5504 25.8838 275.1963 13.7376 4.0074 17.0473 1.9375 3.7806 5.4325 1.9747 3.5911 2.5197
(-)-Jasmonicacid Jasmonic acid 0.3501 0.0061 0.6152 0.0037 0.1098 0.0306 0.0298 0.0384 0.1138 0.1259 0.0169 0.0406
Juniperic acid Juniperic acid 1.3777 0.0066 1.4224 0.0359 0.0253 0.0118 0.0058 0.0053 0.0242 0.0120 0.0053 0.0101
Kyotorphin Tyr-Arg 0.3299 0.0008 0.4197 0.0010 0.0017 0.0416 0.0007 0.0009 0.0013 0.0015 0.0008 0.0007
L-2-Methyltryptophan 0.2482 0.0128 0.3419 0.0095 0.0070 0.0099 0.0075 0.0123 0.0104 0.0052 0.0092 0.0069
L-Anserine Anserine 0.4649 2.8592 0.6808 1.8855 1.8689 2.8038 3.8942 4.8746 3.0578 2.1311 2.7090 1.8629
L(+)-Citrulline;2-Amino-5-uredovalerate 78.0965 2.6830 3.9912 1.8337 1.5407 2.7150 1.3503 2.2496 1.7502 0.9059 1.2133 0.8855
L-Djenkolicacid 0.9244 0.2622 1.4057 0.4041 0.5639 0.3022 0.3138 0.3099 0.9073 0.2708 0.1726 0.2950
leu-phe Leu-Phe 0.4036 0.1009 0.5335 0.0685 0.0737 0.0487 0.0776 0.1115 0.1335 0.0146 0.0391 0.0764
Leu-Val Leu-Val 0.4285 0.1757 0.5514 0.1420 0.1856 0.1357 0.1528 0.2519 0.3545 0.0602 0.0969 0.1281
L-gamma-Glutamyl-L-leucine gamma-Glutamylleucine 0.9950 1.9035 1.4875 0.7221 0.5424 0.9686 2.1230 1.8730 1.4956 0.3291 0.8703 1.3856
L-gamma-Glutamyl-L-valine gamma-Glutamylvaline 1.0030 4.9543 1.4968 2.4721 1.8625 2.3054 4.3649 3.5064 4.7870 0.6961 1.3842 2.4140
L-Glutamic acid Glutamic acid 465.7635 480.9697 853.1125 561.5776 613.8795 495.6242 551.1547 554.7808 993.9750 435.2082 466.1391 438.7162
L-Glutathione oxidized Glutathione 10.9789 4.5305 23.1686 1.5271 1.9884 2.8668 4.2313 5.2131 3.2253 2.1204 3.1223 1.9948
L-Homocysteicacid Homocysteic acid 0.5157 0.3223 0.8185 0.1416 0.1659 0.2278 0.4530 0.6125 0.3318 0.2157 0.3622 0.1883
L-Phenylalanine Phenylalanine 2.8068 4.2872 1.1100 2.0169 2.5955 3.3185 2.6200 4.6189 3.1608 1.5386 2.2820 1.5405
"L-Serine_ anhydride with 5′-adenylic acid (1:1)" 0.3838 0.0225 0.5356 0.0412 0.0166 0.0231 0.0259 0.0103 0.0275 0.0248 0.0220 0.0365
L-serine phosphoethanolamine 2.3133 5.2713 5.0058 2.4701 3.0017 5.1082 5.1944 6.8973 4.5107 2.8884 5.1898 3.3832
L-Tyrosine Tyrosine 0.3471 0.7998 0.4357 0.4322 0.4759 0.7323 1.0013 1.4468 1.1392 0.6111 0.7712 0.5353
Lysylvaline Lys-Val 0.4276 0.0273 0.6392 0.0225 0.0296 0.0306 0.0353 0.0252 0.1079 0.0149 0.0093 0.0096
Maleic acid Maleic acid 15.9783 14.1511 22.1208 8.4021 9.9832 11.4929 12.0196 15.6613 16.4097 8.4572 9.9568 6.8492
mebutamate 0.3106 0.3144 0.4868 0.2204 0.0639 0.1446 0.3518 0.2827 0.4656 0.0732 0.1469 0.1420
Medroxyprogesterone Medroxyprogesterone 0.4459 0.0077 0.6023 0.0826 0.0385 0.0046 0.0056 0.0064 0.0980 0.0064 0.0102 0.0507
meglumine 0.1876 0.1869 0.2960 0.0677 0.0309 0.1784 0.1559 0.1898 0.0360 0.1371 0.1833 0.1536
MEIQX 0.3786 0.0973 0.5668 0.0612 0.0634 0.0789 0.2197 0.3310 0.1759 0.1842 0.2063 0.0881
Mesaconic acid Mesaconic acid 171.0311 2.3726 177.2839 1.8893 2.1168 1.8474 0.4959 0.5512 2.4809 1.3213 2.2983 1.3844
Methionylleucine Met-Leu 2.6832 1.6043 4.2483 2.3725 2.3029 1.6355 1.4752 1.4822 2.6190 1.5857 1.5657 1.9805
"methyl 3_5-ditert-butyl-4-hydroxybenzoate" 0.4353 0.0046 0.5890 0.0038 0.0790 0.0056 0.0063 0.0058 0.0486 0.0330 0.0143 0.0026
Methylhippuric acid Methylhippuric acid 3.8619 1.4346 3.3281 1.3097 4.5647 1.1129 0.9108 1.4748 2.8412 2.5600 2.0510 1.1503
Methylprednisolone 0.6171 0.0015 0.7868 0.0030 0.1673 0.0018 0.0020 0.0028 0.0684 0.0801 0.0254 0.0033
MFCD00002953 0.6339 0.0087 1.0900 0.0260 0.3982 0.0071 0.0095 0.0107 0.1089 0.1685 0.0427 0.0083
MFCD00025555 0.2928 0.1432 0.4567 0.1027 0.0932 0.1170 0.0878 0.0851 0.1165 0.1798 0.0578 0.0631
MFCD00037215 0.8894 0.2049 1.0468 0.5777 0.6811 0.1379 0.2979 0.1699 1.2795 0.0731 0.0854 0.1683
MFCD03411993 0.5763 0.0083 0.7332 0.0089 0.0938 0.0126 0.0115 0.0137 0.0227 0.0342 0.0062 0.0074
miglustat 0.4927 0.1542 0.7444 0.1017 0.1142 0.1153 0.1258 0.1631 0.1365 0.0668 0.1096 0.0583
(M)-murrastifoline-F 0.4743 0.2423 0.7486 0.1723 0.1573 0.2685 0.2600 0.2460 0.3569 0.1874 0.1243 0.2318
N-(2_3-Dihydroxybenzoyl)-L-serine 0.3101 0.5276 0.4640 0.1361 0.0966 0.3718 0.5453 0.6758 0.3000 0.1982 0.3882 0.2638
N2-Acetyl-L-aminoadipate N-Acetyl-2-aminoadipic acid 0.2559 0.0196 0.3787 0.0127 0.0175 0.0282 0.0203 0.0379 0.0153 0.0811 0.0211 0.0116
"N2_N6-Bis(2_3-dihydroxybenzoyl)-L-lysine" N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine 0.3194 0.0194 0.4765 0.0192 0.0054 0.0290 0.0199 0.0174 0.0152 0.0150 0.0079 0.0231
N-[(2S)-2-Hydroxypropanoyl]methionine 0.5945 0.0826 0.8001 0.0432 0.0321 0.0573 0.0692 0.1067 0.0740 0.0312 0.0514 0.0609
N5-Ethyl-L-glutamine N(5)-Ethyl-glutamine 0.8056 1.7865 1.2249 0.4629 1.1149 0.8487 0.4631 0.4482 0.5863 0.4604 0.3420 0.2804
N5-(L-1-Carboxyethyl)-L-ornithine N(6)-Acetyl-N(6)-hydroxy-lysine 0.4066 0.2975 0.6035 0.1842 0.1927 0.2161 0.2783 0.4133 0.4872 0.1689 0.1242 0.1487
N-(6-Aminohexanoyl)-6-aminohexanoate 0.3719 0.2914 0.4956 0.2827 0.2769 0.1759 0.2813 0.3293 0.5820 0.0698 0.1466 0.2152
N8ONU3L3PG 0.2355 0.0363 0.3097 0.0563 0.0044 0.0177 0.0300 0.0246 0.1395 0.0452 0.0412 0.0373
N-Acetylaspartylglutamicacid N-Acetyl-Asp-Glu 0.2514 0.6028 0.3872 0.4736 0.3067 0.6860 1.4033 1.0294 1.5986 1.1581 1.0965 1.1705
N-Acetyl-beta-D-galactosamine 0.2615 0.9994 0.4092 0.4836 0.4681 0.5568 0.4823 0.8172 0.7053 0.3181 0.5107 0.3564
N-Acetyl-D-glucosaminate N-acetyl-glucosaminic acid 0.4255 0.2205 0.6488 0.1666 0.1732 0.2403 0.2161 0.2762 0.3222 0.8391 0.1550 0.1172
N-Acetyl-DL-serine N-Acetylserine 1.8378 1.7456 12.4090 1.1118 1.1098 1.5212 1.7915 1.9445 2.3154 1.1585 1.3896 1.1141
N-Acetyl-L-citrulline N-Acetylcitrulline 0.4254 0.0671 0.6074 0.0231 0.0126 0.0900 0.0233 0.0880 0.0804 0.0744 0.0328 0.0164
N-Acetyl-L-histidine N-Acetylhistidine 24.7130 137.9973 19.5604 156.4456 137.8147 147.3467 186.4357 224.3999 300.1511 137.8407 162.4187 164.5863
N-Acetylneuraminic acid N-Acetylneuraminic acid 162.1809 22.3536 132.6304 13.4232 14.0238 22.3124 14.8877 26.0181 20.6492 12.7628 13.4482 8.1954
N-Acetylvanilalanine N-Acetylvanilalanine 0.3565 0.0220 0.4864 0.0067 0.0115 0.0141 0.0235 0.0407 0.0247 0.0169 0.0325 0.0119
Neopterin Neopterin 0.4137 2.7812 0.6576 2.9926 0.8911 3.0053 1.0216 2.5042 3.0822 3.2037 3.0019 2.3628
N-Formyl-L-aspartate N-Formyl-aspartic acid 3.4247 0.3524 4.6567 0.1943 0.2336 0.3854 0.6093 0.7972 0.3897 1.5441 0.4484 0.3489
N-Gluconyl ethanolamine phosphate N-Gluconyl ethanolamine phosphate 0.5769 2.7022 0.8572 0.2725 0.5804 2.0029 3.3195 5.6862 1.0521 1.3999 2.5029 0.9598
Nitrilotriaceticacid Nitrilotriacetic acid 1.4777 0.1311 1.7658 0.0252 0.0763 0.0336 0.2403 0.2354 0.0457 0.0614 0.0251 0.0796
Norepinephrine(Noradrenaline) Xi-Norepinephrine 0.2383 0.0064 0.3736 0.0029 0.0594 0.0037 0.0061 0.0077 0.0281 0.0573 0.0117 0.0020
Norepinephrine sulfate Norepinephrine sulfate 0.4846 0.0811 0.7230 0.0715 0.0591 0.0811 0.0557 0.0699 0.0756 0.0300 0.0383 0.0372
norhaman 0.1802 0.0045 0.2238 0.0078 0.0039 0.0061 0.0028 0.0067 0.0049 0.0038 0.0044 0.0067
NP-008309 5.8038 10.9520 7.9858 6.5138 11.1778 8.3250 4.7614 5.3888 7.4216 2.2140 3.3938 2.1234
NP-021698 0.3377 0.7109 0.4500 0.5280 0.7055 0.5711 1.6716 2.6537 2.1138 1.0937 2.1468 1.3335
N-Succinyl-L-glutamate N2-Succinylglutamate 0.2084 0.5456 0.3126 0.1708 0.1338 0.4271 0.6854 0.4964 0.3238 0.3544 0.4662 0.2954
N-Undecanoylglycine N-Undecanoylglycine 0.3868 0.3206 1.8192 0.1833 0.2026 0.2271 0.2918 0.2713 0.2520 0.1895 0.2930 0.3614
Octahydrocoumarin 1.9866 0.0523 1.3190 0.0540 0.1840 0.0462 0.0399 0.0457 0.1059 0.0931 0.0608 0.0588
Octanoyl-glycerone 3-phosphate 0.2972 0.2640 0.4554 0.1447 0.0595 0.1013 0.1926 0.1624 0.2056 0.0257 0.0713 0.1452
Octyl (4xi)-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-xylo-hexopyranoside 0.9091 0.0050 1.2155 0.0057 0.0067 1.3641 0.0044 0.0048 0.0064 0.0044 0.0045 0.0045
Octylaldehyde 6.4881 0.0496 8.7271 0.0423 0.0362 0.0131 0.0507 0.0440 0.0367 0.0451 0.0395 0.0281
ophthalmic acid Ophthalmic acid 0.6224 0.8825 0.9237 0.4919 0.3760 0.6266 0.9529 1.0924 0.8133 0.4851 0.5304 0.4387
O-propenoyl-D-carnitine 0.5020 0.0010 0.6660 0.0013 0.0030 0.1544 0.0007 0.0009 0.0024 0.0028 0.0007 0.0008
Oroticacid(vitaminB13) 0.2454 0.3263 0.3660 0.1109 0.0847 0.2563 0.4119 0.5314 0.3581 0.1774 0.3274 0.2572
orysastrobin 0.2815 0.0326 0.3622 0.0178 0.0184 0.0123 0.0248 0.0151 0.0126 0.0168 0.0211 0.0191
Ostruthin Ostruthin 14.5554 0.1556 9.2217 0.3788 0.0905 0.0951 0.1189 0.0721 0.1792 0.1393 0.1009 0.4593
O-Succinyl-L-homoserine o-Succinylhomoserine 0.1978 0.2184 0.3085 0.1639 0.1697 0.2380 0.2141 0.2739 0.3179 0.8356 0.1531 0.1154
Oxaloglutarate 2-Oxaloglutaric acid 9.0768 3.9749 4.6422 3.6509 19.4974 2.9449 1.4696 3.2237 5.9094 8.0968 2.3043 2.4938
Pantothenic acid Pantothenic acid 0.2392 15.0279 0.3759 9.6720 7.3852 11.5464 15.2007 18.3027 12.9361 9.9039 10.3701 7.6482
Pantothenol Pantothenol 0.1969 0.0030 0.2692 0.0058 0.0021 0.0087 0.0028 0.0046 0.0065 0.0062 0.0040 0.0028
Paracetamol-cysteine 0.4771 0.0013 0.6569 0.0013 0.0105 0.0007 0.0010 0.0010 0.0045 0.0201 0.0006 0.0007
PC4959775 0.3436 0.1693 0.4924 0.2017 0.2180 0.1185 0.1235 0.1340 0.2252 0.1030 0.1593 0.1178
pC-HSL 0.3595 0.0107 0.4733 0.0072 0.1310 0.0054 0.0032 0.0122 0.0534 0.0093 0.0366 0.0057
p-cresolsulfatepotassium;p-Cresolsulfate 0.2810 0.0186 0.3717 0.0166 0.0075 0.0230 0.0237 0.0394 0.0205 0.0088 0.0288 0.0168
Peroxydisulfuric acid 25.3114 0.2043 37.4442 0.2309 0.2795 0.1038 0.5260 0.4652 0.3440 1.1450 0.5570 0.6134
Phe-his Phe-His 0.1865 0.0135 0.2316 0.0037 0.0203 0.0096 0.0095 0.0116 0.0074 0.0183 0.0087 0.0040
Phenylmethanesulfonylfluoride 0.6802 0.0327 0.9327 0.0614 0.0633 0.0240 0.0124 0.0220 0.0478 0.0151 0.0320 0.0099
Pidotimod 0.3093 0.0117 0.4403 0.0250 0.0141 0.0134 0.0181 0.0152 0.0304 0.0134 0.0180 0.0314
PKF118-310 0.9742 0.1668 1.2843 0.1091 0.0849 0.0948 0.0492 0.0635 0.0603 0.0447 0.0578 0.0563
Prazepam Prazepam 0.1862 0.0403 0.2960 0.0204 0.0134 0.0193 0.0305 0.0204 0.0297 0.0240 0.0213 0.0179
Pregabalin Pregabalin 0.2613 0.1681 0.3877 0.0956 0.0984 0.1276 0.1410 0.1862 0.1455 0.0815 0.1083 0.0867
Pterin Pterin 0.8965 0.3905 1.2940 0.2475 0.2076 0.2290 0.0606 0.0703 0.0788 0.0354 0.0655 0.0389
p-Toluenesulfonic acid 0.2410 0.1095 0.2553 0.0740 0.0752 0.0944 0.0731 0.0187 0.0710 0.0403 0.0444 0.0309
pyrazosulfuron 0.3948 0.0876 0.5910 0.0750 0.0725 0.0943 0.1883 0.2211 0.2172 0.1406 0.1679 0.1129
Pyrophosphate Pyrophosphate 1.9615 4.3203 1.2948 4.7115 4.9265 6.5203 8.8867 10.5608 14.1671 5.0558 16.8282 9.2324
(-)-Quebrachitol Pinitol 0.7632 0.0189 1.0785 0.0085 0.0184 0.0137 0.0206 0.0287 0.0364 0.0086 0.0188 0.0127
(R)-2_3-Dihydroxy-3-methylbutanoate 0.2474 2.0807 0.3865 2.7880 3.6203 2.5571 1.1716 0.9772 4.3856 1.5519 1.0051 1.7507
(R)-2_3-Dihydroxy-3-methylpentanoate 1.3717 0.3617 1.8595 0.3291 0.2603 0.2914 0.2540 0.4507 0.4164 0.1787 0.2914 0.2572
R79646H5Z8 0.3007 0.0027 0.3826 0.0012 0.0061 0.0090 0.0032 0.0012 0.0048 0.0073 0.0029 0.0025
(R)(-)-Allantoin (R)-Allantoin 0.7954 0.1197 1.0793 0.0998 0.1055 0.0826 0.1180 0.1657 0.2007 0.0676 0.1101 0.0943
RiboflavinB2 Riboflavin 0.7054 0.2420 0.9704 0.2003 0.2082 0.0866 0.1730 0.3255 0.2098 0.0862 0.1590 0.1472
Ripazepam 0.5434 0.0047 0.7265 0.0050 0.2019 0.0038 0.0018 0.0121 0.0073 0.0328 0.0075 0.0020
Ro 20-1724 0.4391 0.0541 0.5827 0.0458 0.0766 0.0260 0.0434 0.0505 0.1221 0.0057 0.0116 0.0346
rolodine 0.4848 0.0120 0.6311 0.0163 0.2474 0.0048 0.0103 0.0194 0.1093 0.0822 0.0220 0.0121
Saccharopine Saccharopine 0.7260 0.7216 1.0947 0.2815 0.3430 0.6360 0.4528 0.6159 0.4279 0.2455 0.3930 0.3033
"Salicylic acid_ 5-nitro-" 0.6559 0.2243 0.7440 0.2257 0.0669 0.1575 0.0377 0.0331 0.1141 0.0603 0.0600 0.0506
S-Allyl propanethioate 0.5671 0.4529 0.8362 0.4547 0.5373 0.4573 0.4851 0.5368 0.9211 0.3898 0.4068 0.4200
Sarmentosin Sarmentosin 0.9536 0.0058 1.2637 0.0047 0.1258 0.0038 0.0098 0.0149 0.0650 0.1398 0.0256 0.0081
Secnidazole 0.7098 0.5777 1.0557 0.4189 0.3972 0.4440 0.3677 0.4941 0.5089 0.6515 0.3772 0.4672
Ser-Ser Ser-Ser 0.7748 1.1420 0.7840 2.0454 2.1416 0.7273 1.2499 1.0858 3.8043 0.2232 0.2870 0.7086
Sesamex 0.1282 0.0676 0.1748 0.0842 0.0655 0.0597 0.0694 0.0905 0.0364 0.0268 0.0821 0.0865
S-(Hydroxymethyl)glutathione S-(Hydroxymethyl)glutathione 0.3324 0.0011 0.4422 0.0009 0.0225 0.0006 0.0010 0.0022 0.0076 0.0156 0.0030 0.0005
[Similar to: 17(S)-HpDHA; ?Mass: -123.1991 Da] 0.6405 0.5285 0.9752 0.5247 0.6019 0.3855 0.4503 0.4626 0.7865 0.3167 0.0350 0.2983
"[Similar to: (1S_4R_4aS_8aS)-1_2-Bis(hydroxymethyl)-5_5_8a-trimethyl-1_4_4a_5_6_7_8_8a-octahydro-1_4-naphthalenediol; ?Mass: -36.0726 Da]" 44.0142 0.8496 53.1753 1.0190 0.6647 0.3053 0.1741 0.2010 0.3751 0.1890 0.2651 0.1565
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -1.9609 Da] 0.3307 0.0299 0.4267 0.0091 0.0267 0.0136 0.0129 0.0440 0.0390 0.0116 0.0263 0.0144
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: -0.0367 Da] 0.9785 0.0150 1.4125 0.0060 0.1826 0.0120 0.0435 0.0290 0.0728 0.0990 0.0238 0.0082
"[Similar to: (3?_5?_9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -455.2549 Da]" 0.2582 0.3633 0.3868 0.0435 0.0348 0.3569 0.2667 0.5677 0.1038 1.8966 0.2266 0.0746
"[Similar to: (3?_5?_9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -470.3203 Da]" 0.4562 0.1496 0.6861 0.1602 0.1855 0.1776 0.0760 0.0810 0.1787 0.0593 0.0873 0.0566
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0356 Da] 0.4622 0.0273 0.6895 0.0175 0.0231 0.0222 0.0214 0.0247 0.0475 0.0099 0.0159 0.0183
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0906 Da] 0.2669 0.4119 0.4173 0.4736 0.3209 0.2514 0.2319 0.4704 0.6614 0.0777 0.1314 0.1077
[Similar to: [(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile; ?Mass: -115.1459 Da] 0.2643 0.2688 0.3953 0.0309 0.0143 0.2283 0.2622 0.4053 0.1418 0.1533 0.2728 0.2148
[Similar to: Biopterin; ?Mass: -0.0361 Da] 0.5450 0.0847 0.7423 0.0774 0.0277 0.0770 0.0324 0.0482 0.0347 0.0113 0.0377 0.0119
[Similar to: ?-Cyclodextrin; ?Mass: -306.0930 Da] 0.5439 0.9363 0.8172 0.6438 0.5249 0.7768 0.5060 0.5765 0.6309 0.4948 0.4562 0.3352
[Similar to: ?-Cyclodextrin; ?Mass: -408.1256 Da] 1.1578 8.4808 2.0944 5.9106 5.1239 8.1844 4.4204 5.1873 5.8106 3.9095 1.2050 2.8345
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -259.2454 Da] 0.3438 0.1298 0.5526 1.1095 0.0188 0.1419 0.1236 0.1922 2.0244 0.0879 0.1127 0.0819
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1874 Da] 0.3125 0.1299 0.5024 1.1096 0.0494 0.1419 0.1236 0.1922 2.0244 0.0879 0.1127 0.0819
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1962 Da] 0.5578 0.9074 0.8788 1.0690 1.6033 0.8303 0.5861 0.6054 1.4499 0.4899 0.5405 0.9951
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.0452 Da] 0.4008 1.2093 0.5903 0.3506 0.3544 0.8036 1.4934 1.7658 0.7911 0.6439 1.0675 0.5469
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1444 Da] 0.3521 0.3778 0.5308 0.3088 0.1800 0.1507 0.3389 1.8156 0.5699 0.0449 0.4185 0.0274
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1445 Da] 0.4071 0.4895 0.6202 0.3315 0.1940 0.4695 0.7205 0.6951 0.7201 0.3903 0.6724 0.6855
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9653 Da] 0.4539 1.2093 0.6685 0.3506 0.3544 0.8036 1.4934 1.7658 0.7911 0.6439 1.0675 0.5469
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9749 Da] 1.1122 1.1764 2.1604 0.2297 0.2049 0.7487 1.5161 3.4632 0.9208 0.9584 2.1040 0.8685
[Similar to: D-(+)-Tryptophan; ?Mass: -0.1174 Da] 0.3394 0.0179 0.4616 0.0080 0.0290 0.0123 0.0112 0.0174 0.0227 0.0071 0.0152 0.0314
[Similar to: D-(+)-Tryptophan; ?Mass: -60.1386 Da] 0.2468 0.0195 0.3356 0.0082 0.0291 0.0119 0.0036 0.0162 0.0224 0.0038 0.0142 0.0309
[Similar to: D-(+)-Tryptophan; ?Mass: -84.1151 Da] 0.2240 0.1039 0.3174 0.0945 0.0745 0.0695 0.0324 0.0618 0.0547 0.0424 0.0347 0.0476
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8808 Da] 0.3245 0.1039 0.4599 0.0945 0.0745 0.0695 0.0324 0.0618 0.0547 0.0424 0.0347 0.0476
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8809 Da] 0.2464 0.0066 0.3351 0.0036 0.0045 0.0035 0.0076 0.0056 0.0055 0.0055 0.0059 0.0107
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9885 Da] 0.4700 0.1449 0.6597 0.1521 0.1181 0.1235 0.0845 0.1327 0.1570 0.0608 0.0937 0.0830
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9926 Da] 0.3567 0.0381 0.4716 0.0507 0.0384 0.0197 0.0090 0.0213 0.0365 0.0210 0.0132 0.0299
"[Similar to: Ethyl N?[({4?[(1E)?2?{4?[(1E)?2?(2_5?dimethoxyphenyl)diazen?1?yl]?2_5?dimethoxyphenyl}diazen?1?yl]?3?methylphenyl}(ethyl)amino)methyl]carbamate; ?Mass: -360.2395 Da]" 73.1227 8.2751 17.8798 3.4859 4.7628 6.4156 7.4902 8.3478 7.1632 3.7666 5.0238 3.8739
[Similar to: Glucose 1-phosphate; ?Mass: -69.9743 Da] 2.8321 0.7649 6.0069 1.9374 2.5584 0.9231 0.7770 0.6391 2.0681 1.2009 0.8588 1.1569
[Similar to: Glycerophospho-N-palmitoyl ethanolamine; ?Mass: -267.2023 Da] 6.4859 10.0458 6.0941 6.8105 6.1443 7.8396 10.0746 10.7234 8.0088 9.1944 9.6532 7.3423
[Similar to: Guanosine 5^-diphospho-D-mannose; ?Mass: -279.9745 Da] 2.4603 0.6017 1.7412 0.2167 0.3610 0.7145 0.0339 0.0207 0.0340 0.0138 0.0162 0.0135
[Similar to: Isoxanthopterin; ?Mass: -0.1244 Da] 0.7165 0.0079 0.9866 0.0130 0.0038 0.0075 0.0067 0.0080 0.0138 0.0097 0.0086 0.0058
"[Similar to: N-[(1S_2S_8S_8aS)-8-Hydroxy-1_4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -207.4489 Da]" 5.6486 0.0509 7.4033 0.1038 0.0129 0.0508 0.0472 0.0493 0.0520 0.0114 0.0448 0.0083
"[Similar to: N-[(1S_2S_8S_8aS)-8-Hydroxy-1_4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -208.2231 Da]" 0.2181 0.0115 0.2856 0.0074 0.0087 0.0086 0.0076 0.0151 0.0104 0.0035 0.0066 0.0048
[Similar to: N-(3-cyano-5-phenyl-2-furyl)-2-methyl-6-(trifluoromethyl)nicotinamide; ?Mass: -188.0789 Da] 0.2375 0.0165 0.3381 0.0011 0.0011 0.0160 0.0161 0.0160 0.0011 0.0009 0.0100 0.0014
[Similar to: NP-016129; ?Mass: -208.1556 Da] 1.0852 0.4305 1.4729 0.4076 0.3380 0.2214 0.1897 0.2096 0.2797 0.1035 0.2894 0.0721
[Similar to: NP-017667; ?Mass: -148.1169 Da] 0.1913 0.0811 0.2659 0.0479 0.0297 0.0406 0.0622 0.0127 0.0082 0.0215 0.0602 0.0239
[Similar to: NP-018741; ?Mass: -280.1107 Da] 13.5670 1.9222 13.1434 0.6380 0.7965 1.0914 3.1262 3.9866 1.5288 1.7175 2.2578 1.0516
[Similar to: NP-019848; ?Mass: -353.2332 Da] 1.2168 1.1826 1.9461 1.9645 1.9570 1.3195 1.0057 1.0512 1.5191 1.2265 0.9408 1.1201
[Similar to: NP-021038; ?Mass: -164.2242 Da] 0.3040 0.8934 0.5029 0.6589 0.6789 0.7321 0.8453 0.9770 0.9646 0.5213 0.6313 0.4371
[Similar to: NP-021698; ?Mass: -0.0816 Da] 0.5393 0.0355 0.7187 0.0391 0.0292 0.0285 0.0217 0.0242 0.0310 0.0184 0.0247 0.0240
[Similar to: Pantothenic acid; ?Mass: 0.0070 Da] 0.5066 0.7362 0.5565 2.9440 3.2409 0.6772 0.8834 0.4612 3.8880 1.1048 0.8822 0.9192
[Similar to: Taurine; ?Mass: 128.9044 Da] 0.3731 0.3862 0.5651 0.0065 0.0076 0.1507 0.3496 1.8630 0.0102 0.0474 0.4122 0.0275
[Similar to: Taurine; ?Mass: 129.0430 Da] 0.3758 1.9087 0.5366 0.6123 0.5019 1.2680 1.9115 2.1288 0.9349 0.6472 1.1979 0.6760
[Similar to: Taurine; ?Mass: 129.1076 Da] 0.5627 0.2067 0.8475 0.0965 0.0765 0.1722 0.0663 0.0841 0.0317 0.0498 0.1771 0.1589
[Similar to: UDP-N-acetylglucosamine; ?Mass: -321.0007 Da] 2.4133 0.9932 1.1105 3.8726 0.7912 1.0593 1.0669 0.2438 1.6765 0.9884 0.9986 1.1455
[Similar to: Xanthine; ?Mass: 48.9739 Da] 0.9515 0.0049 1.2930 0.0036 0.0402 0.0036 0.0021 0.0027 0.0169 0.0098 0.0039 0.0021
[Similar to: Xanthine; ?Mass: 85.0166 Da] 1.1139 0.5354 1.5266 0.5127 0.2849 0.3783 0.2412 0.3068 0.2762 0.1723 0.2959 0.3102
sn-glycero-3-Phosphocholine sn-Glycero-3-phosphocholine 0.4294 0.0086 0.5891 0.0507 0.0021 0.0059 0.0121 0.0110 0.0586 0.0019 0.0050 0.0037
sn-glycero-3-Phosphoethanolamine sn-Glycero-3-phosphoethanolamine 12.4927 17.6579 11.3728 10.1184 10.6245 14.3613 17.6175 16.7204 15.0637 9.8963 15.2844 9.3983
S-Sulfinatoglutathione 0.1335 0.0808 0.1963 0.3380 0.4057 0.0926 0.0814 0.0862 0.3421 0.1451 0.1047 0.1166
Stiripentol 0.6151 0.0028 0.8539 0.0062 0.1502 0.0026 0.0026 0.0037 0.0689 0.0522 0.0096 0.0035
Streptamine 4-phosphate Streptamine 4-phosphate 0.7400 8.1140 1.1746 1.0083 0.6195 4.7863 7.2068 10.9976 1.5568 1.7177 5.5135 2.2950
Succinic acid Succinic acid 2.4431 0.2116 24.1038 0.1647 1.7540 0.1465 0.1098 0.2892 0.3323 0.3699 0.2729 0.2365
Succinyladenosine Succinyladenosine 0.4883 1.2644 0.7498 0.7915 0.6824 0.8844 1.4995 2.2023 1.2349 0.5933 1.1671 0.6887
Taurine Taurine 107.2928 376.2053 83.9392 266.9841 305.4498 317.3176 355.5518 447.1706 450.8713 236.8880 298.2340 237.7235
Tauropine Tauropine 0.7588 2.4409 1.0150 1.5842 2.2481 1.7757 1.1897 1.6184 2.2696 1.0705 1.4858 1.3099
Terephthalic acid Terephthalic acid 18.1960 0.0727 32.5828 0.1290 0.1316 0.1173 0.0779 0.1407 0.3135 3.8102 0.1466 0.1405
Testolate Testolic acid 0.2986 0.0038 0.3841 0.0066 0.0450 0.0018 0.0032 0.0044 0.0262 0.0134 0.0103 0.0031
Tetradecanedioicacid Tetradecanedioic acid 0.7510 0.0050 0.4809 0.0029 0.0027 0.9554 0.0072 0.0064 0.0213 0.0032 0.0061 0.0049
theodrenaline 0.4833 0.0046 0.6162 0.0023 0.0478 0.0030 0.0043 0.0046 0.0149 0.0371 0.0102 0.0032
Thiocarlide 0.2155 0.0138 0.3518 0.0570 0.0213 0.0243 0.0207 0.0528 0.0536 0.0368 0.0219 0.0239
Threonylserine Thr-Ser 0.5905 2.0785 0.8931 1.1312 1.4163 1.4622 1.7758 2.0722 3.1094 0.7029 0.9825 1.0483
thyronine Thyronine 0.2757 0.0077 0.3434 0.0090 0.7423 0.0022 0.0054 0.0294 0.4349 0.1268 0.1478 0.0192
"trans_trans-Muconic acid" 1.8764 0.2756 2.4164 1.1504 3.9669 0.9470 0.0911 0.4939 1.6040 1.2199 0.8148 0.4484
Treosulfan Treosulfan 0.4851 0.6216 0.7237 0.7126 1.0491 0.6152 0.6146 0.6352 1.2689 0.4366 0.4313 0.5711
trimethadione Trimethadione 0.2792 0.0196 0.4354 0.0127 0.0175 0.0282 0.0203 0.0379 0.0153 0.0811 0.0211 0.0116
Tris(hydroxymethyl)aminomethane 2-Amino-2-methylol-propane-1,3-diol 0.5670 0.4969 2.0855 0.0764 0.0561 0.1751 0.7157 0.6417 0.3698 48.3780 0.2633 0.1517
UDP-N-acetylglucosamine UDP-N-acetylglucosamine 0.2695 9.4012 0.4150 1.1326 1.1234 6.6914 8.1107 8.4352 3.7235 3.9296 5.6569 4.0853
Undecanedioic acid Undecanedioic acid 15.7250 0.1903 20.5734 0.0607 0.1138 0.1018 0.3330 0.1244 0.1331 0.0899 0.1499 0.1306
Uplandicine Uplandicine 11.0279 0.3229 13.8721 0.3209 0.1632 0.2002 0.3379 0.2695 0.2807 0.1502 0.2718 0.2893
Uracil Uracil 178.5510 30.0540 199.4475 21.2463 51.6364 39.4129 23.6315 52.9500 73.8090 23.6947 25.8627 25.9553
Uridine Uridine 2.4224 7.6662 3.4102 5.8881 7.4344 6.0899 9.1254 11.2229 11.6442 4.0246 6.7650 6.4295
Uridine 5^-diphosphogalactose 0.4902 1.2749 0.7267 0.5038 0.5559 0.8444 0.9515 1.0261 0.7176 0.4874 0.6169 0.4043
Val-Met Val-Met 0.2237 0.0453 0.2914 0.0217 0.0163 0.0266 0.0410 0.0474 0.0569 0.0063 0.0197 0.0253
Vanillyl alcohol 4-Hydroxy-3-methoxybenzenemethanol 3.3409 0.0135 2.7650 0.0374 0.8538 0.0104 0.0185 0.0317 0.2470 0.2187 0.0633 0.0178
Versicolorin B Versicolorin B 0.3201 0.0188 0.4169 0.0202 0.0165 0.0251 0.0231 0.0229 0.0157 0.0227 0.0231 0.0241
Vorinostat 0.3468 0.0617 0.4994 0.0445 0.0404 0.0306 0.0298 0.0407 0.0687 0.0063 0.0137 0.0427
Xanthine Xanthine 3.5057 75.1032 2.1535 56.3010 29.3336 50.1764 21.6825 28.1862 28.3348 16.8616 32.6408 20.3727
Xanthosine Xanthosine 0.5182 0.1555 0.7605 0.0847 0.0926 0.0996 0.0505 0.0686 0.0577 0.0224 0.0583 0.0239
YK6000000 0.4683 0.0110 1.0563 0.0054 0.1774 0.0073 0.0050 0.0168 0.0508 0.0651 0.0179 0.0050
Zalcitabine Zalcitabine 3.8488 24.5309 3.6709 17.5268 18.1712 22.2172 57.7681 86.9972 48.7183 49.2545 52.7455 26.5948
Zonisamide Zonisamide 0.2460 0.2000 0.3588 0.3818 0.1542 0.2178 1.0938 0.1693 0.1688 0.1440 1.3960 1.1114