metabolite_name TruePoo_Full1 TruePoo_Full2 TruePoo_Full3 TruePoo_Half1 TruePoo_Half2 TruePoo_Half3 PS_A PS_B PS_C Aloha_A Aloha_B Aloha_C PPL_Aloha_A PPL_Aloha_B PPL_Aloha_C PPL_PS_A PPL_PS_B PPL_PS_C 3 Indolepropionic Acid 269709.6535035929 265272.5391792041 240480.6683318702 226834.0224870178 214513.45873007993 211206.9729853522 NA NA NA NA NA NA NA NA NA NA NA NA 3-Indoleacetonitrile NA NA NA NA NA NA 36750 39722 17035 NA NA NA NA NA NA NA NA NA 3OC10-HSL 45690 37865 33722 50408 27332 29422 NA NA NA NA NA NA NA NA NA NA NA NA Acetyl-L-carnitine 6408043.338047022 5934756.084349998 7484130.390908143 6385103.350221557 7501292.940410782 8471481.567620287 571867.4010427467 650901.2849696977 524674.9603065965 1901598.3419480475 1504125.3238308113 1466791.558784584 131696.20354968365 246419.49015677272 54841.15279279924 479898.5188413456 316919.71225277707 247094.0871304012 Adenosyl Homocysteine 4504905 4876843 4192125 4468368 4696082 4171763.999999999 NA NA NA NA NA NA 35932.4 63629.26666666667 44805.666666666664 52586.73333333333 33455.333333333336 50680.6 Adenosyl Methionine 1648172 1845729 1418581 1496502 1333402 1108868 12316 13322 29549 11202 6670 11773 NA NA NA NA NA NA Betaine 157578296.5943324 153620016.2703161 149616563.77488616 156351693.1503835 164036993.87576184 148258099.5462823 126795088.11898956 170433075.87825802 146004057.2061672 107830170.5250916 167113953.7785267 73829792.86376396 NA NA NA NA NA NA Butyryl-L-carnitine 262881296 290417056 236483072 270618592 300761376 249060384 NA NA NA NA NA NA NA NA NA NA NA NA C4-HSL NA NA NA NA NA NA NA NA NA 83999 91736 76652 NA NA NA NA NA NA Caffeine NA NA NA NA NA NA 246922 270325 397238 NA NA NA NA NA NA NA NA NA Camalexin NA NA NA NA NA NA 23512 25170 39676 NA NA NA NA NA NA NA NA NA Choline 103261768.4522206 100187568.09052192 97811298.74227594 93426247.77617584 93431882.29929984 89952501.58579125 NA NA NA 394003.9739747702 394904.5116506657 670119.9747929872 NA NA NA NA NA NA Decarboxylated S-Adenosylmethionine NA NA NA NA NA NA 88145 116885 90081 131713 114166 179119 28727.933333333334 35886.13333333333 45350.666666666664 9102.466666666667 29090.6 14502 Desthiobiotin 122504 139903 118876 105866 119434 103176 NA NA NA 137166 166256 61586 NA NA NA NA NA NA Dimethyl glycine 18776343.964929815 17980923.081035644 18550250.20549345 19563606.669375345 18800600.13045488 18727304.73440422 NA NA NA NA NA NA NA NA NA NA NA NA Glutathione 458374.26673395233 422023.912079515 326652.12072405947 638149.4395866048 481749.6087604521 394266.1885248294 NA NA NA NA NA NA 26302.37944069771 29922.06788211436 28315.81260256798 97032.67410527896 23853.207834192108 19091.998721560787 Glutathione Disulfide 283507 352049 258019 256722 265488 312214 NA NA NA NA NA NA NA NA NA NA NA NA Indole 3 Lactic Acid 628832.1614849231 693780.2485504176 713079.1698611124 722083.7889405718 657516.6249013825 715583.1582325181 NA NA NA NA NA NA NA NA NA NA NA NA Indole 3 methyl acetate 269709.6535035929 265272.5391792041 240480.6683318702 226834.0224870178 214513.45873007993 211206.9729853522 NA NA NA NA NA NA NA NA NA NA NA NA Isobutyryl-L-carnitine 262881296 290417056 236483072 270618592 300761376 249060384 NA NA NA NA NA NA NA NA NA NA NA NA Kynurenine 280944.3683710901 315186.0877788397 262098.40580042225 255728.33149075913 245643.5505913127 275199.3291230974 NA NA NA NA NA NA 248275.9222704589 74237.89453506433 28040.558717892614 175775.03491636255 233222.3216840526 564043.3995419095 Methylthioadenosine 41632330.325345665 40124763.34336084 40345162.30921928 38336870.79800418 36453042.27378234 35950630.32997739 NA NA NA NA NA NA 3611.674639560222 4052.84720958626 13210.995253518264 24003.958966209237 43065.59484595553 108469.96810604364 Phenylalanine 27122991.374561764 26675020.382424593 26854247.73832996 26810146.551503416 27262436.116951194 26777909.2666183 7268751.3954397775 7129721.476025363 8010883.5904711215 10254584.543521771 8377802.440706566 6464228.536428017 19883060.676965576 19958550.82972893 21838604.32879557 18716120.418258395 21961499.386730533 21443290.916156083 Propionyl-L-carnitine 71548840 77596240 65170519.99999999 70008880 77959368 65867568 NA NA NA NA NA NA 34805.13333333333 40463.86666666667 38875.86666666667 12097.133333333331 25620.066666666666 26654.066666666666 Pyridoxal Phosphate 3265312.6507633184 3143915.012792514 2842675.6179453903 3080730.202993586 3108906.76912749 2748040.971716814 NA NA NA NA NA NA NA NA NA NA NA NA Sulfurol 1069954.6861345589 960490.476190806 930380.6202876004 1127871.459909662 1019974.2009272636 981153.991492268 35894.98761688789 56853.34007778239 33158.98220439171 23259.88577531812 17255.031450051567 11214.73455968522 153682.87473652564 150262.85492552348 157100.71109997068 337173.17473971436 300462.2135532947 358753.93937753426 Syringaldehyde NA NA NA NA NA NA NA NA NA 171685 176476 209591 NA NA NA NA NA NA Thiamine monophosphate 2019872 2065956 1658522 2035768 1920878 1687246 NA NA NA NA NA NA 7619 9766.2 9791.066666666668 8146.733333333334 12563.8 10050.333333333334 Tryptophan 11635080.458182922 11146117.721652567 11059861.252727097 10824520.846958837 11006203.975536373 10856493.98454408 NA NA NA NA NA NA 223982.40100338988 85005.75420579051 157395.37649984536 122235.3496372479 204159.08888243092 139416.65795894733 Tyrosine 11841929.285517875 11652300.673980588 11596810.16865999 11786910.92502291 11901871.526274614 12153063.902454626 1726345.3342611894 1435449.0916153907 1896631.8965127775 3449761.708648901 2755290.8245297056 2220886.4899932793 4145795.610618614 4469574.180685899 4155622.081466053 1770052.4236934716 1725513.9044867305 1646074.5589040765 Vanillin 1510425.5477725836 1458211.5630925335 1603634.672407699 1444009.7668365026 1588599.1580317118 1522508.9969961888 NA NA NA NA NA NA NA NA NA NA NA NA Vitamin B5 118786 154486 44661 120804 187446 21642 1013399 361802 46857 904476 298597 6301 21669.933333333334 25354.2 25796.733333333337 94379.8 70183.6 82904.66666666667 Vitamin B6 NA NA NA NA NA NA NA NA NA 784933.8086063571 672802.3780777992 665268.1155860925 447783.92039455014 393146.4617221413 422763.16992694983 341986.9537286797 418369.09408673417 349968.3775615227 Xanthine NA NA NA NA NA NA 192200 165348 202288 154885 172203 115760 259.6666666666667 1078.9333333333334 1148.8666666666666 4636.933333333333 691.9333333333333 4945 Domoic Acid NA NA NA NA NA NA NA NA NA NA NA NA 63553.78943654238 44786.16643683359 60181.67965084357 37302.596264979366 333018.31274685304 103144.63836952142 Pyridoxamine NA NA NA NA NA NA NA NA NA NA NA NA 409118.8207316114 442431.26756255166 384877.72621395625 332482.86186959967 420512.8519270395 355564.2891576204 Vitamin B3 NA NA NA NA NA NA NA NA NA NA NA NA 255988.30460359683 115139.63709973572 89435.01971600276 325441.03556708456 115773.99962648936 275009.03538688365 Vitamin B9 NA NA NA NA NA NA NA NA NA NA NA NA 6855.1739321395025 5483.588818785954 5948.129467238013 7147.067959122081 5628.16023034269 14736.788433030802 metabolite_name Emperical.Formula ionization_form Column RT_min m.z KEGG_ID Kynurenine C10H12N2O3 [M+H] RP 1.27 209.092618 cpd:C00328 Phenylalanine C9H11NO2 [M+H] RP 1.15 166.086804 cpd:C00079 Tryptophan C11H12N2O2 [M+H] RP 2.07 205.097703 cpd:C00078 Tyrosine C9H11NO3 [M+H] RP 1.01 182.081719 cpd:C00082 Dimethyl glycine C4H9NO2 [M+H] RP 0.69 104.071154 cpd:C01026 Betaine C5H11NO2 [M+H] RP 0.71 118.086804 cpd:C00719 Adenosyl Homocysteine C14H20N6O5S [M+H] RP 0.96 385.129416 cpd:C00021 Adenosyl Methionine C15H22N6O5S [M+H] RP 0.71 399.145066 cpd:C00019 Glutathione C10H17N3O6S [M+H] RP 0.87 308.091634 cpd:C00051 Syringaldehyde C9H10O4 [M+H] RP 5.48 183.065735 NA Vanillin C8H8O3 [M+H] RP 4.69 153.05517 cpd:C00755 Butyryl-L-carnitine C11H21NO4 [M+H] RP 1.34 232.154884 NA Decarboxylated S-Adenosylmethionine C14H23N6O3S [M] RP 0.68 355.155236 NA Isobutyryl-L-carnitine C11H21NO4 [M+H] RP 1.3 232.154884 NA Acetyl-L-carnitine C9H17NO4 [M+H] RP 0.82 204.123584 cpd:C02571 Propionyl-L-carnitine C10H19NO4 [M+H] RP 0.99 218.139234 cpd:C03017 3-Indoleacetonitrile C10H8N2 [M+H] RP 7.09 157.076573 cpd:C02938 3 Indolepropionic Acid C11H11NO2 [M+H] RP 6.66 190.08626 NA Camalexin C11H8N2S [M+H] RP 6.96 201.048645 NA Indole 3 methyl acetate C11H11NO2 [M+H] RP 7.31 190.086804 cpd:C20635 Indole 3 Lactic Acid C11H11NO3 [M+H] RP 4.65 206.081719 cpd:C02043 Caffeine C8H10N4O2 [M+H] RP 3.85 195.088201 cpd:C07481 Xanthine C5H4N4O2 [M+H] RP 1.11 153.041251 cpd:C00385 3OC10-HSL C14H23NO4 [M+H] RP 8.255 270.170534 NA C4-HSL C8H13NO3 [M+H] RP 1.47 172.097369 cpd:C11837 Glutathione Disulfide C20H32N6O12S2 [M+H] RP 0.92 613.159793 cpd:C00127 Methylthioadenosine C11H15N5O3S [M+H] RP 2.1 298.097387 cpd:C00170 Domoic Acid C15H21NO6 [M+H] RP 2.72 312.144714 cpd:C13732 Sulfurol C6H9NOS [M+H] RP 1 144.048311 cpd:C04294 Desthiobiotin C10H18N2O3 [M+H] RP 4.5 215.139568 cpd:C01909 Vitamin B9 C19H19N7O6 [M+H] RP 4.51 442.147508 cpd:C00504 Vitamin B3 C6H5NO2 [M+H] RP 0.88 124.039854 cpd:C00253 Vitamin B5 C9H17NO5 [M+H] RP 1.17 220.118498 cpd:C00864 Pyridoxal Phosphate C8H10NO6P [M+H] RP 0.78 248.032402 cpd:C00018 Pyridoxamine C8H12N2O2 [M+H] RP 0.65 169.097703 cpd:C00534 Vitamin B6 C8H11NO3 [M+H] RP 0.88 170.081719 cpd:C00314 Thiamine monophosphate C12H18N4O4PS [M] RP 0.67 345.078641 cpd:C01081 Choline C5H14NO [M] RP 0.69 104.107539 cpd:C00114