metabolite_name ASWFilterBlk_1 ASWFilterBlk_2 ASWFilterBlk_3 S2C_4 S2C_5 S2C_6 Adenosine 3583.333333 3273.333333 1606.666667 1354594.118 821960 1282525 Adenosyl Homocysteine 274673.3333 280946.6667 286730 214697694.1 75586608 142130200 Adenosyl Methionine 763513.3333 361950 260943.3333 355739741.2 129332416 241087900 Alanine 365765.963 147863.4261 501386.527 594111071.2 228981919.9 292772926.2 Aminobutyric Acid 215380 246870 50323.33333 39852958.82 11549952 13779720 Argininosuccinic Acid 91722.00173 137984.9419 41994.9377 15347926.96 7271015.664 8395848.665 Asparagine 561449.7093 212601.9947 149796.5195 114876651.7 73468517.72 54481639.45 Aspartic acid 676753.3333 470163.3333 928600 305640823.5 112185968 226856500 Carnitine 2106067.959 891958.4713 1216019.015 4005750755 1802578268 1809662549 Chitobiose 370.4250427 0 916.277053 5419149.609 4327021.34 2516889.5 Citrulline 4267536.667 3900680 2074993.333 294370541.2 151749872 216347680 Creatine 7582583.333 8338473.333 7363760 7293272847 2355447040 2735521600 Cys-Gly oxidized 30553.33333 64890 23090 12719552.94 1146872 3478905 Cystathionine 34826.66667 1293.333333 21096.66667 32269100 10063400 17180845 Cystine 118950 59340 17660 11949570.59 4228548 4823180 Cytidine 1510 2990 430 1216629.412 720792 788060 Dimethyl Glycine 2120410.163 1176380.533 475643.158 1415124653 664648030.8 1053446855 Glucosylglycerol 536.738327 674.6544497 0 211785568.3 152131245.4 127233088.4 Glutathione 371043.3333 500770 739210 4501000 7311952 16198410 Glutathione Disulfide 56803.33333 90056.66667 41970 85995805.88 33687280 60317330 Guanine 745504.4997 135556.9966 228371.9795 290512031.9 205038764.7 195515629.5 Guanosine 2053.333333 8743.333333 23033.33333 197641152.9 46252948 84825020 Histidine 91802764.87 74359573.47 65137609.7 4395638628 1530263154 2042658063 Homoserine 255804.8419 342899.5247 382525.704 530316402.8 204684820.2 362301446 Hydroxyectoine 4729636.83 4991402.77 5897078.207 4819003102 2145868384 2610375203 Hypotaurine 1277.160032 31950.83458 0 5333500.884 2744345.412 3882992.44 Isoleucine 4792316.407 8023608.99 5528170.507 460122924.9 232155568.1 345066180.3 Leucine 887567.381 323380.739 495825.2517 1429731388 385392842.1 286394533.6 Lysine 1040613.333 984846.6667 1168060 963566117.6 148997392 232574120 Methionine 314884.3463 356715.5043 348602.657 725746104.7 178176409.1 242417836.4 Methionine Sulfoxide 5139855 5029281.4 4053670.55 399284413.4 110093291.8 301341791.4 N-Acetyl-Lysine 230122.1479 240962.8718 176709.6001 238545103 35146640.62 43002914.96 N-methyltaurine 1443716.667 58446.66667 4390773.333 49670805.88 23582360 31105840 Ornithine 1885293.333 1643670 1434613.333 97710811.76 55279868 86783810 Picolinic Acid 4372986.667 9135326.667 3189280 4662159812 1963663872 2731093760 Sarcosine 364095.0583 238649.9436 129906.7139 257647277.4 214180813.2 136901832.3 Serine 570631.5057 488883.7343 342120.97 128646527.8 43178483.64 69722047.75 Threonine 1267134.945 948397.106 695248.2263 631191775.3 304912236.4 392012859.9 trans Hydroxyl proline 7570000 9395313.333 3585953.333 1712248471 669528640 934076640 Trigonelline 1201103.333 1369643.333 1216136.667 1695497976 680935488 994751840 Tyrosine 942904.715 55029.81537 406148.651 599907972.9 50749596.72 170844097.8 Valine 515198.9107 665062.855 565979.194 425232312 109188133.1 161935498.9 Vitamin B3 3802196.667 8314243.333 4637966.667 1288303153 538877888 738041280 metabolite_name quantitated m/z KEGGNAME CHEBI MS_method KEGG ID Adenosine 136.06232 Adenine; 6-Aminopurine CHEBI:16708 HILIC_TQS_Pos C00147 Adenosyl Homocysteine 385.129416 S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine CHEBI:16680 HILIC_TQS_Pos C00021 Adenosyl Methionine 399.145066 S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM CHEBI:15414 HILIC_TQS_Pos C00019 Alanine 90.055504 L-Alanine; L-2-Aminopropionic acid; L-alpha-Alanine CHEBI:16977 HILIC_TQS_Pos C00041 Aminobutyric Acid 104.071154 4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutyrate; 4-Aminobutyric acid; gamma-Aminobutyric acid; GABA CHEBI:16865 HILIC_TQS_Pos C00334 Argininosuccinic Acid 291.13046 N-(L-Arginino)succinate; 2-(Nomega-L-Arginino)succinate; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinic acid CHEBI:15682 HILIC_TQS_Pos C03406 Asparagine 133.061318 L-Asparagine; 2-Aminosuccinamic acid CHEBI:17196 HILIC_TQS_Pos C00152 Aspartic acid 134.045334 L-Aspartate; L-Aspartic acid; 2-Aminosuccinic acid; L-Asp CHEBI:17053 HILIC_TQS_Pos C00049 Carnitine 162.113019 Carnitine; gamma-Trimethyl-hydroxybutyrobetaine; 3-Hydroxy-4-trimethylammoniobutanoate CHEBI:17126 HILIC_TQS_Pos C00487 Chitobiose 425.177138 Chitobiose; Diacetylchitobiose; N,N'-Diacetylchitobiose CHEBI:28681 HILIC_TQS_Pos cpd:C01674 Citrulline 176.103517 L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline CHEBI:16349 HILIC_TQS_Pos C00327 Creatine 132.077302 Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine CHEBI:16919 HILIC_TQS_Pos cpd:C00300 Cys-Gly oxidized 355.074605 HILIC_TQS_Pos Cystathionine 223.075255 L-Cystathionine CHEBI:17482 HILIC_TQS_Pos cpd:C02291 Cystine 241.031677 L-Cystine; L-Dicysteine; L-alpha-Diamino-beta-dithiolactic acid CHEBI:16283 HILIC_TQS_Pos C00491 Cytidine 242.077697 Cytidine CHEBI:17562 HILIC_TQS_Pos cpd:C00475 Dimethyl Glycine 104.071154 N,N-Dimethylglycine; Dimethylglycine CHEBI:17724 HILIC_TQS_Pos C01026 Glucosylglycerol 255.107995 2-O-(alpha-D-Glucopyranosyl)glycerol; 2-O-alpha-D-Glucosylglycerol CHEBI:82766 HILIC_TQS_Pos C11546 Glutathione 308.091634 Glutathione; 5-L-Glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; gamma-L-Glutamyl-L-cysteinyl-glycine; GSH; Reduced glutathione CHEBI:16856 HILIC_TQS_Pos C00051 Glutathione Disulfide 613.159793 Glutathione disulfide; GSSG; Oxiglutatione; Oxidized glutathione CHEBI:17858 HILIC_TQS_Pos C00127 Guanine 152.057235 Guanine; 2-Amino-6-hydroxypurine CHEBI:16235 HILIC_TQS_Pos C00242 Guanosine 284.099495 Guanosine CHEBI:16750 HILIC_TQS_Pos C00387 Histidine 156.077302 L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid CHEBI:15971 HILIC_TQS_Pos C00135 Homoserine 120.066069 L-Homoserine; 2-Amino-4-hydroxybutyric acid CHEBI:15699 HILIC_TQS_Pos C00263 Hydroxyectoine 159.076968 5-Hydroxyectoine CHEBI:49432 HILIC_TQS_Pos C16432 Hypotaurine 110.027576 Hypotaurine; 2-Aminoethanesulfinic acid CHEBI:16668 HILIC_TQS_Pos C00519 Isoleucine 132.102454 L-Isoleucine; 2-Amino-3-methylvaleric acid CHEBI:17191 HILIC_TQS_Pos C00407 Leucine 132.102454 L-Leucine; 2-Amino-4-methylvaleric acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine CHEBI:15603 HILIC_TQS_Pos C00123 Lysine 147.113353 L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid CHEBI:18019 HILIC_TQS_Pos C00047 Methionine 150.058876 L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid CHEBI:16811 HILIC_TQS_Pos C00073 Methionine Sulfoxide 166.053791 L-Methionine S-oxide CHEBI:17016 HILIC_TQS_Pos C02989 N-Acetyl-Lysine 189.123918 N6-Acetyl-L-lysine CHEBI:17752 HILIC_TQS_Pos C02727 N-methyltaurine 140.038141 HILIC_TQS_Pos Ornithine 133.097703 L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate CHEBI:15729 HILIC_TQS_Pos C00077 Picolinic Acid 124.039854 Picolinic acid; 2-Pyridinecarboxylic acid CHEBI:28747 HILIC_TQS_Pos C10164 Sarcosine 90.055504 Sarcosine; N-Methylglycine CHEBI:15611 HILIC_TQS_Pos C00213 Serine 106.050419 L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine CHEBI:17115 HILIC_TQS_Pos C00065 Threonine 120.066069 L-Threonine; 2-Amino-3-hydroxybutyric acid CHEBI:16857 HILIC_TQS_Pos C00188 trans Hydroxyl proline 132.066069 Hydroxyproline; L-Hydroxyproline; trans-4-Hydroxy-L-proline CHEBI:18095 HILIC_TQS_Pos C01157 Trigonelline 138.055503 N-Methylnicotinate; Trigonelline; Trigenelline; 1-Methylpyridinio-3-carboxylate; Betaine nicotinate; Caffearin; Gynesine CHEBI:18123 HILIC_TQS_Pos C01004 Tyrosine 182.081719 L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine CHEBI:17895 HILIC_TQS_Pos C00082 Valine 118.086804 L-Valine; 2-Amino-3-methylbutyric acid CHEBI:16414 HILIC_TQS_Pos C00183 Vitamin B3 124.039854 Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid CHEBI:15940 HILIC_TQS_Pos C00253