metabolite_name Fc_1 Fc_2 Nperm_1 Nperm_2 Nl_1 Nl_2 Nl_32ppt-1C_1 Nl_32ppt-1C_2 Nl_32ppt-1C_3 Nl_32ppt4C_1 Nl_32ppt4C_2 Nl_32ppt4C_3 Nl_41ppt-1C_1 Nl_41ppt-1C_2 Nl_41ppt-1C_3 Nl_41ppt4C_1 Nl_41ppt4C_2 Nl_41ppt4C_3 Npell_1 Npell_2 Npell_3 (3-Carboxypropyl)trimethylammonium (TMAB) 0.248815281 0.171516943 0.21151051 0.248663501 0.012909635 0.016212709 0.006140422 0.005179659 0.006493089 0.005116949 0.004738335 0.004687017 0.006743508 0.008753397 0.007055501 0.011375511 0.007684584 0.008104792 0.002429566 0.002042382 0.002961815 (Iso)leucine 17.99796092 14.37141543 1.748252771 1.930261678 2.440341229 2.519345807 6.040888566 5.862310876 Adenosyl Homocysteine 0.075340969 0.00720887 0.056844644 0.0154331 0.002136796 0.000963847 0.000395059 0.000285267 0.007369635 0.00067298 0.024005766 0.017384601 0.019844159 Adenosyl Methionine 5.447321351 3.341175962 5.197879483 3.024898497 1.07887326 0.700995948 0.251151901 0.243854912 0.259607181 0.62938532 0.530829929 0.658134347 0.281100462 0.284509484 0.280094036 2.121457126 0.87611646 0.62265043 0.318922329 0.080702918 0.080227925 Alanine 115.3977767 94.52566536 58.4859535 77.59800842 6.594668311 6.149927843 4.190378107 3.881396317 4.537531383 2.59635995 2.560149947 3.006205982 3.54806395 4.375822542 3.715192458 3.664944081 2.894606598 2.706637102 13.72656816 12.24768314 14.53306748 Aminobutyric Acid Arginine 115.5972202 96.93536426 87.23228276 77.37448095 26.72676214 21.06124364 28.53166674 26.42229246 20.44844147 25.13535503 17.47647729 18.15793294 23.32315028 26.10985085 19.96571758 25.98232417 17.35235917 11.78669513 51.95047188 59.21365383 52.54628171 Arsenobetaine 0.00919615 0.000220524 Asparagine 11.16800048 10.31249064 5.817056239 9.150491156 2.130991731 1.979705175 1.302906804 1.426576686 1.755055384 2.984956686 2.266126136 2.757567234 1.743684191 2.220634722 1.925736717 4.266018339 4.203986679 3.699470755 2.745259114 2.740621854 2.697907101 Aspartic acid 77.97242283 84.13548785 85.21973243 97.60524638 23.96253576 28.50587439 10.87992612 11.36971993 14.60663184 5.918365941 4.953371121 6.972848571 8.147541293 10.16563525 9.602003074 7.384798467 5.907500085 6.158585274 6.104857135 7.268865684 6.034089768 Betaine 42.07370373 31.0325419 23.73411343 27.21888387 19.71719408 19.99111709 10.66444189 9.778588711 10.36964232 11.41644942 10.0903652 9.663529023 11.42484794 13.52280456 10.82624944 22.0826484 15.99057315 15.50689458 Betonicine 5.902125275 5.124310869 4.165029347 5.173092182 3.979797768 2.457236438 2.093817754 1.924276234 3.798892514 3.834748842 3.26939037 3.057889915 2.644434825 2.177696303 Carnitine 0.429307503 0.29900502 1.659347514 1.406841238 0.230726556 0.277300605 0.062509721 0.059065354 0.074462164 0.113313519 0.105881708 0.111605886 0.033155947 0.047108942 0.035919702 0.15278835 0.112332332 0.120558016 0.033296552 0.024774949 0.031500704 Choline 4.770674115 3.272052321 45.66424781 51.78792922 3.951568521 4.634924283 1.022806608 1.059079221 1.073246777 0.436390809 0.373038052 0.465698129 0.773900582 0.922208944 0.631337117 0.453163013 0.449072608 0.067072296 0.041684836 0.043831705 Dimethyl Glycine Dimethylsulfonioacetate (DMS-Ac) 0.0069948 0.004065706 0.015342538 0.008233684 0.467304331 0.471909286 0.070665143 0.061187255 0.065924711 0.123512351 0.106021 0.141887905 0.076655597 0.088788568 0.083263328 0.253063481 0.178426824 0.157361697 DMSP 89.8777507 68.97266464 140.9467369 153.3157991 88.37325556 88.67025049 37.95663725 37.58829396 38.30212743 23.96755717 21.0584327 22.52772464 30.92430756 37.99172308 30.0755893 43.26257981 30.8138578 31.29516834 Ectoine 0.01700636 0.016427704 0.007241716 0.008813689 0.001471897 0.001509537 0.000633046 0.00063142 0.000719141 0.000498341 0.000443044 0.000531398 0.000581219 0.000707807 0.000630729 0.000602925 0.000570238 0.000672207 0.001983513 0.002212526 0.002111085 Glucosylglycerol 2.50511671 1.615387733 5.388097342 7.018704633 34.32912157 34.01752345 6.259840228 5.967978802 5.833165142 4.15798683 4.499687999 4.072855777 6.608330458 8.206972403 7.102185871 6.189157499 4.59088179 5.548703417 2.218960031 1.700842918 2.004095066 Glutamic acid 302.0915854 283.7047477 334.0308693 458.8433828 54.57660205 39.64272683 22.90730634 22.46969517 21.72099184 18.72658199 12.88193096 16.19762727 15.61010467 17.57289255 13.72664966 19.13220893 15.08138564 11.82588916 23.6734599 19.80395469 22.58672285 Glutamine 37.66792161 24.32588963 63.28293945 80.81126053 13.35272272 14.45864878 6.126812368 5.695553759 7.844001597 7.768276843 6.789113502 6.713672788 6.018329509 7.202774702 7.220147778 8.210710111 7.068063323 7.127979069 7.92899374 6.22474725 7.233120994 Glycine 2.312670949 2.84999908 2.115711918 3.898350633 0.622083013 0.561763864 0.304464724 0.324036964 0.327732138 0.331086644 0.265585847 0.304253743 0.408906704 0.39128665 0.293033762 0.472216934 0.44709393 0.447376412 1.048009077 1.344349548 1.18601216 Gonyol 0.025207463 0.028342237 0.025346081 0.148702315 0.139213007 0.145548754 0.018689939 0.023795484 0.021106855 0.089444585 0.078051846 0.080833388 Histidine 2.409738267 2.032875845 1.684686552 2.24359818 0.473453798 0.418023972 0.25147613 0.23692709 0.265473763 0.320857088 0.323532851 0.360210055 0.339005533 0.325008923 0.270828863 0.717360092 0.552913649 0.530830155 0.700732122 0.642637717 Homarine 862.4923308 607.932279 769.6164364 891.0053175 1.887391004 0.650735595 0.033501585 0.012899952 0.041835906 0.016509337 0.015295869 0.029108126 0.021179169 0.022500066 0.024914314 Homoserine 20.84894987 14.03313276 13.98934095 17.59618644 0.950979511 1.068829361 0.477683081 0.455407817 0.503873199 0.192017224 0.164866499 0.162013411 0.612250067 0.746016956 0.613334974 0.197183856 0.173228022 0.151110414 Hydroxyectoine 0.00031965 0.000304142 9.69E-05 0.00011249 8.13E-05 8.82E-05 8.04E-05 9.61E-05 8.95E-05 8.04E-05 6.67E-05 Hypotaurine 0.035485301 0.042888439 0.040738839 0.282728821 0.221173046 0.2959834 0.029079225 0.032511409 0.03879985 0.293127136 0.320667948 0.225599825 Lysine 165.0799719 150.0720932 12.02951646 10.78352973 2.839971135 2.436932997 4.005434477 3.739616272 3.245282109 4.072976772 3.378098117 3.600703221 4.261423804 4.601022557 3.161398756 5.886349176 3.772776569 2.503819484 1.839436502 1.95621987 1.57585151 Methionine 23.75027903 19.22067639 5.296842663 6.991325682 0.359729913 0.31624283 0.149983521 0.150381896 0.157834478 0.111676006 0.091893264 0.108254152 0.162060413 0.218354868 0.201307871 0.135628181 0.108211568 0.104946958 0.290334469 0.280916427 0.234085448 N(e)-Acetyl-Lysine 0.074005409 0.047423564 0.037795946 0.042315962 0.006143427 0.006047415 0.008451573 0.007560621 0.01106451 0.025666574 0.018678883 0.037288553 0.008731437 0.011815273 0.013596832 0.074543768 0.041408519 0.039930865 0.011883518 0.005309388 0.003776951 Ornithine 608.5175125 761.8505989 45.42360635 40.60684423 5.076173009 3.55842725 3.065552103 2.98860457 2.651858049 3.15816805 2.90760239 2.132451257 2.909561933 2.957590214 2.033273698 2.318729867 1.603262813 1.377854968 9.711387222 10.01795102 8.782030411 Proline 142.1000007 109.3283207 507.0386759 746.2533583 49.98175468 48.73741274 15.97365495 18.09035288 18.09414198 10.18484278 9.18333706 12.47604754 36.74672403 47.20485391 37.64533372 34.8523381 25.44475295 24.63783559 96.31382043 75.32686382 85.55505973 Sarcosine 1.99053822 1.371358684 0.734677767 1.141674546 0.093405965 0.119922698 0.030388539 0.037313644 0.040109894 0.066077861 0.061943533 0.063684924 0.05033598 0.067030882 0.050905221 0.06888162 0.084967836 0.068747847 Serine 15.82638061 15.21094623 7.989346215 12.40826212 2.185259313 2.044081131 0.979578519 0.937879934 1.058747599 0.906645323 0.806381107 0.838532335 1.087841344 0.972108704 0.788941017 1.048539513 0.961472333 0.932628764 1.262154275 1.190246846 1.180419837 Stachydrine hydrochloride 0.007058172 0.005377246 0.007190518 0.007845373 0.001739727 0.002018675 0.000865559 0.000776554 0.001043972 0.000952532 0.001483818 0.001594551 Threonine 24.02459536 11.72196338 18.03336544 12.32421931 1.511483459 0.795405283 0.485983405 0.41712759 0.320408678 0.441345053 0.395347699 0.284526693 0.474624292 0.443974189 0.260200106 0.893273767 0.458171573 0.338956682 0.644885831 0.485735728 0.575301256 trans Hydroxyl proline 0.323084956 0.218096316 0.617123473 0.655679767 0.061375604 0.072788566 0.027429782 0.028414903 0.029797436 0.026860999 0.025547819 0.028767643 0.066840091 0.081426528 0.065185607 0.092149503 0.067301717 0.069403075 0.241290814 0.163394615 0.212167865 Trigonelline 0.00573808 0.005801546 0.002169511 0.001654133 0.001794472 0.004108829 0.003206721 0.002107947 Trimethylamine N-oxide 0.042354075 0.034632872 Trimethylammonium Propionate (TMAP) 0.363460627 0.377091736 0.045608564 0.049451994 0.048597982 0.047535738 0.041348011 0.046095041 0.027409411 0.032709761 0.031731604 0.042605032 0.04893376 0.042479758 Tyrosine 35.01637628 30.52153879 1.014429595 1.175633707 0.589623025 0.423731929 0.12870241 0.129554987 0.146958989 0.963184436 0.764916229 1.030313422 0.113933296 0.107692157 0.094317329 1.515959192 1.579190821 1.511412055 0.143140853 0.100319436 0.099308939 Valine metabolite_name quantitated m/z KEGG_ID CHEBI KEGGNAME MS_method (3-Carboxypropyl)trimethylammonium (TMAB) 146.118104 CHEBI:1941 HILIC_QE_Pos (Iso)leucine 132.102454 C00407 CHEBI:17191 L-Isoleucine; 2-Amino-3-methylvaleric acid HILIC_QE_Pos Adenosyl Homocysteine 385.129416 C00021 CHEBI:16680 S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine HILIC_QE_Pos Adenosyl Methionine 399.145066 C00019 CHEBI:15414 S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM HILIC_QE_Pos Alanine 90.055504 C00041 CHEBI:16977 L-Alanine; L-2-Aminopropionic acid; L-alpha-Alanine HILIC_QE_Pos Aminobutyric Acid 104.071154 C00334 CHEBI:16865 4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutyrate; 4-Aminobutyric acid; gamma-Aminobutyric acid; GABA HILIC_QE_Pos Arginine 175.119501 C00062 CHEBI:16467 L-Arginine; (S)-2-Amino-5-guanidinovaleric acid; L-Arg HILIC_QE_Pos Arsenobetaine 179.005326 C19331 CHEBI:82392 Arsenobetaine HILIC_QE_Pos Asparagine 133.061318 C00152 CHEBI:17196 L-Asparagine; 2-Aminosuccinamic acid HILIC_QE_Pos Aspartic acid 134.045334 C00049 CHEBI:17053 L-Aspartate; L-Aspartic acid; 2-Aminosuccinic acid; L-Asp HILIC_QE_Pos Betaine 118.086804 C00719 CHEBI:17750 Betaine; Trimethylaminoacetate; Glycine betaine; N,N,N-Trimethylglycine; Trimethylammonioacetate HILIC_QE_Pos Betonicine 160.097369 C08269 CHEBI:85533 (-)-Betonicine; Betonicine; trans-4-Hydroxy-L-proline betaine HILIC_QE_Pos Carnitine 162.113019 C00487 CHEBI:17126 Carnitine; gamma-Trimethyl-hydroxybutyrobetaine; 3-Hydroxy-4-trimethylammoniobutanoate HILIC_QE_Pos Choline 104.107539 C00114 CHEBI:15354 Choline; Bilineurine HILIC_QE_Pos Dimethyl Glycine 104.071154 C01026 CHEBI:17724 N,N-Dimethylglycine; Dimethylglycine HILIC_QE_Pos Dimethylsulfonioacetate (DMS-Ac) 121.032327 C03392 CHEBI:4623 Dimethylsulfonioacetate HILIC_QE_Pos DMSP 135.047977 C04022 CHEBI:16457 S,S-Dimethyl-beta-propiothetin; S-Dimethylsulfonium propionic acid; Dimethylpropiothetin; DMPT; DMSP HILIC_QE_Pos Ectoine 143.082053 C06231 CHEBI:27592 Ectoine; L-Ectoine HILIC_QE_Pos Glucosylglycerol 255.107995 C11546 CHEBI:82766 2-O-(alpha-D-Glucopyranosyl)glycerol; 2-O-alpha-D-Glucosylglycerol HILIC_QE_Pos Glutamic acid 148.060984 C00025 CHEBI:16015 L-Glutamate; L-Glutamic acid; L-Glutaminic acid; Glutamate HILIC_QE_Pos Glutamine 147.076968 C00064 CHEBI:18050 L-Glutamine; L-2-Aminoglutaramic acid HILIC_QE_Pos Glycine 76.039854 C00037 CHEBI:15428 Glycine; Aminoacetic acid; Gly HILIC_QE_Pos Gonyol 179.074191 HILIC_QE_Pos Histidine 156.077302 C00135 CHEBI:15971 L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid HILIC_QE_Pos Homarine 138.055503 CHEBI:69061 HILIC_QE_Pos Homoserine 120.066069 C00263 CHEBI:15699 L-Homoserine; 2-Amino-4-hydroxybutyric acid HILIC_QE_Pos Hydroxyectoine 159.076968 C16432 CHEBI:49432 5-Hydroxyectoine HILIC_QE_Pos Hypotaurine 110.027576 C00519 CHEBI:16668 Hypotaurine; 2-Aminoethanesulfinic acid HILIC_QE_Pos Lysine 147.113353 C00047 CHEBI:18019 L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid HILIC_QE_Pos Methionine 150.058876 C00073 CHEBI:16811 L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid HILIC_QE_Pos N(e)-Acetyl-Lysine 189.123918 C02727 CHEBI:17752 N6-Acetyl-L-lysine HILIC_QE_Pos Ornithine 133.097703 C00077 CHEBI:15729 L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate HILIC_QE_Pos Proline 116.071154 C00148 CHEBI:17203 L-Proline; 2-Pyrrolidinecarboxylic acid HILIC_QE_Pos Sarcosine 90.055504 C00213 CHEBI:15611 Sarcosine; N-Methylglycine HILIC_QE_Pos Serine 106.050419 C00065 CHEBI:17115 L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine HILIC_QE_Pos Stachydrine hydrochloride 144.102454 C10172 CHEBI:35280 Stachydrine; Proline betaine; L-Proline betaine HILIC_QE_Pos Threonine 120.066069 C00188 CHEBI:16857 L-Threonine; 2-Amino-3-hydroxybutyric acid HILIC_QE_Pos trans Hydroxyl proline 132.066069 C01157 CHEBI:18095 Hydroxyproline; L-Hydroxyproline; trans-4-Hydroxy-L-proline HILIC_QE_Pos Trigonelline 138.055503 C01004 CHEBI:18123 N-Methylnicotinate; Trigonelline; Trigenelline; 1-Methylpyridinio-3-carboxylate; Betaine nicotinate; Caffearin; Gynesine HILIC_QE_Pos Trimethylamine N-oxide 76.076239 C01104 CHEBI:15724 Trimethylamine N-oxide; (CH3)3NO HILIC_QE_Pos Trimethylammonium Propionate (TMAP) 132.1018 C08263 CHEBI:28825 beta-Alaninebetaine; beta-Alanine betaine; Propiobetaine; Trimethylalanine HILIC_QE_Pos Tyrosine 182.081719 C00082 CHEBI:17895 L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine HILIC_QE_Pos Valine 118.086804 C00183 CHEBI:16414 L-Valine; 2-Amino-3-methylbutyric acid HILIC_QE_Pos