Metabolites correlated with age

For each metabolite, a linear model was used to esitamte age effect after controlling for gender effect.

PATHWAY SORTORDER BIOCHEMICAL SUPER PATHWAY SUB PATHWAY COMP ID PLATFORM CHEMICAL ID RI MASS PUBCHEM CAS KEGG HMDB Beta cofficient Nominal p-value False discovery rate
455 creatinine Amino Acid Creatine Metabolism 513 LC/MS Pos Early 275 2055 114.0662 588 60-27-5 C00791 HMDB00562 0.046535197 3.46E-20 3.70E-17
3010 etiocholanolone glucuronide Lipid Androgenic Steroids 47112 LC/MS Neg 100005403 4915 465.2494 270605 9/3/02 HMDB04484 0.046085052 7.38E-19 3.94E-16
445 N,N,N-trimethyl-alanylproline betaine (TMAP) Amino Acid Urea cycle; Arginine and Proline Metabolism 62947 LC/MS Pos Early 100020217 2470 229.1547 0.041379168 1.56E-17 4.17E-15
X - 24494 52813 LC/MS Neg 4131 479.2277 0.102207771 1.35E-17 4.17E-15
3038 5alpha-androstan-3beta,17beta-diol disulfate Lipid Androgenic Steroids 37190 LC/MS Neg 100001987 3880 225.0697 242332 571-20-0 C12525 HMDB00493 0.049829065 4.11E-17 8.78E-15
X - 15492 46662 LC/MS Neg 4678 541.2647 0.040091898 2.89E-16 5.15E-14
4137 1,3-dimethylurate Xenobiotics Xanthine Metabolism 32391 LC/MS Neg 100001106 1671.4 195.0524 70346 944-73-0 HMDB01857 0.076774744 1.66E-15 2.21E-13
3037 5alpha-androstan-3beta,17beta-diol monosulfate (2) Lipid Androgenic Steroids 37192 LC/MS Neg 100002024 4685 371.1898 0.04829534 1.55E-15 2.21E-13
3014 androstenediol (3beta,17beta) monosulfate (2) Lipid Androgenic Steroids 37210 LC/MS Neg 100002029 4500 369.1741 0.048551147 2.15E-15 2.55E-13
2997 androsterone glucuronide Lipid Androgenic Steroids 61846 LC/MS Neg 100002761 4953 465.2494 114833 1852-43-3 C11135 HMDB02829 0.045810473 3.29E-15 3.51E-13
441 prolylhydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 35127 LC/MS Pos Early 100001167 2128 229.1183 11673055 18684-24-7 HMDB06695 -0.034334323 6.49E-15 6.31E-13
3013 androstenediol (3beta,17beta) monosulfate (1) Lipid Androgenic Steroids 37211 LC/MS Neg 100002028 4535 369.1741 13847309 521-17-5 HMDB03818 0.049027827 7.24E-15 6.44E-13
4140 1,3,7-trimethylurate Xenobiotics Xanthine Metabolism 34404 LC/MS Neg 100001397 1985 209.068 79437 5415-44-1 C16361 HMDB02123 0.242399461 3.22E-14 2.65E-12
4134 theophylline Xenobiotics Xanthine Metabolism 18394 LC/MS Neg 100000437 2356.9 179.0575 2153 58-55-9 C07130 HMDB01889 0.042821978 3.60E-14 2.75E-12
X - 18887 47301 LC/MS Neg 2229 328.1518 -0.033795158 4.26E-14 3.04E-12
80 N-acetylcarnosine Amino Acid Histidine Metabolism 43488 LC/MS Neg 100004046 1235 267.1099 9903482 56353-15-2 HMDB12881 0.037945165 5.35E-14 3.57E-12
2953 pregnanediol-3-glucuronide Lipid Progestin Steroids 40708 LC/MS Neg 100003470 5145 495.2963 123796 1852-49-9 HMDB10318 0.038584239 5.87E-14 3.69E-12
3016 androstenediol (3beta,17beta) disulfate (1) Lipid Androgenic Steroids 37202 LC/MS Neg 100001992 3740 224.0618 87120982 C04295 HMDB03818 0.052785749 7.34E-14 4.36E-12
937 valylglycine Peptide Dipeptide 40475 LC/MS Neg 100003641 1506 173.0932 136487 686-43-1 HMDB29127 -0.043738257 1.12E-13 6.27E-12
477 N1,N12-diacetylspermine Amino Acid Polyamine Metabolism 52987 LC/MS Pos Early 100002132 3105 287.2442 132680 61345-83-3 C03413 HMDB02172 -0.054255566 1.37E-13 7.33E-12
3041 5alpha-androstan-3beta,17alpha-diol disulfate Lipid Androgenic Steroids 37187 LC/MS Neg 100002021 4215 225.0697 0.041275138 2.20E-13 1.12E-11
2999 epiandrosterone sulfate Lipid Androgenic Steroids 33973 LC/MS Neg 100001287 4855 369.1741 9929317 22229-22-7 0.052174006 2.41E-13 1.12E-11
X - 25617 63237 LC/MS Neg 4158 481.2441 0.069939132 2.36E-13 1.12E-11
3053 11beta-hydroxyandrosterone glucuronide Lipid Androgenic Steroids 63251 LC/MS Neg 100020541 4209 481.2443 0.038077342 6.22E-13 2.56E-11
1696 deoxycarnitine Lipid Carnitine Metabolism 36747 LC/MS Pos Early 100001662 2052 146.1176 134 6249-56-5 C01181 HMDB01161 0.033776516 6.25E-13 2.56E-11
53 N-acetyl-aspartyl-glutamate (NAAG) Amino Acid Glutamate Metabolism 35665 LC/MS Pos Early 100001612 1035 305.098 5255 3106-85-2 C12270 HMDB01067 -0.039969646 6.47E-13 2.56E-11
4132 paraxanthine Xenobiotics Xanthine Metabolism 18254 LC/MS Neg 100000453 2279 179.0575 4687 611-59-6 C13747 HMDB01860 0.040919131 5.74E-13 2.56E-11
3032 5alpha-androstan-3alpha,17beta-diol disulfate Lipid Androgenic Steroids 37184 LC/MS Neg 100002017 4275 225.0697 0.059096181 7.29E-13 2.78E-11
4135 1-methylurate Xenobiotics Xanthine Metabolism 34395 LC/MS Pos Early 100001400 1461 183.0513 69726 708-79-2 C16359 HMDB03099 0.519678845 8.16E-13 3.01E-11
4661 3-indoleglyoxylic acid Xenobiotics Food Component/Plant 63583 LC/MS Neg 100020372 2140 188.0353 73863 1477-49-2 0.035543841 1.05E-12 3.75E-11
2995 dehydroepiandrosterone sulfate (DHEA-S) Lipid Androgenic Steroids 32425 LC/MS Neg 100000792 4745 367.1585 12594 651-48-9 C04555 HMDB01032 0.056641973 1.22E-12 4.21E-11
67 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Neg 100001051 1227 168.0779 92105 332-80-9 C01152 HMDB00001 0.0386711 1.36E-12 4.45E-11
77 imidazole lactate Amino Acid Histidine Metabolism 15716 LC/MS Pos Early 100000263 2040 157.0608 440129 14403-45-3 C05568 HMDB02320 0.033854256 1.38E-12 4.45E-11
453 guanidinoacetate Amino Acid Creatine Metabolism 43802 LC/MS Polar 344 2884 116.0466 763 352-97-6 C00581 HMDB00128 0.039556863 2.46E-12 7.72E-11
4141 1-methylxanthine Xenobiotics Xanthine Metabolism 34389 LC/MS Neg 100001405 1568.8 165.0418 80220 6136-37-4 C16358 HMDB10738 0.057290455 2.58E-12 7.88E-11
4138 1,7-dimethylurate Xenobiotics Xanthine Metabolism 34400 LC/MS Neg 100001399 1578.6 195.0524 91611 33868-03-0 C16356 HMDB11103 0.042697978 4.32E-12 1.28E-10
1715 docosahexaenoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53263 LC/MS Pos Late 100009333 1378 414.3367 0.039493785 1.81E-11 5.23E-10
5339 3-hydroxy-2-methylpyridine sulfate Xenobiotics Chemical 63227 LC/MS Neg 100020975 1849 188.0023 0.039622343 2.34E-11 6.58E-10
4131 caffeine Xenobiotics Xanthine Metabolism 569 LC/MS Pos Early 849 2106 195.0877 2519 58-08-2 C07481 HMDB01847 0.035819523 2.84E-11 7.78E-10
3916 trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 32401 LC/MS Pos Early 100001092 1388 138.055 5570 535-83-1 C01004 HMDB00875 0.034191982 3.06E-11 8.17E-10
3030 5alpha-androstan-3alpha,17beta-diol monosulfate (1) Lipid Androgenic Steroids 37186 LC/MS Neg 100002018 4925 371.1898 0.038241141 4.12E-11 1.07E-09
4144 5-acetylamino-6-amino-3-methyluracil Xenobiotics Xanthine Metabolism 34424 LC/MS Polar 100001403 1710 197.068 88299 1196153-01-1 C16366 HMDB04400 0.035241209 5.70E-11 1.45E-09
3017 androstenediol (3beta,17beta) disulfate (2) Lipid Androgenic Steroids 37203 LC/MS Neg 100001994 4065 224.0624 87120982 C04295 HMDB03818 0.05334356 5.85E-11 1.45E-09
X - 24334 52530 LC/MS Neg 1860 415.1832 0.038032586 1.20E-10 2.92E-09
108 N6,N6,N6-trimethyllysine Amino Acid Lysine Metabolism 1498 LC/MS Pos Early 189 2825 189.1598 440120 23284-33-5 C03793 HMDB01325 0.030335331 1.26E-10 2.98E-09
5310 3-hydroxypyridine sulfate Xenobiotics Chemical 48448 LC/MS Neg 100006098 1595.5 173.9867 1955-23-3 0.032294124 1.63E-10 3.69E-09
3007 androsterone sulfate Lipid Androgenic Steroids 31591 LC/MS Neg 100001073 5022 369.1741 159663 2479-86-9 HMDB02759 0.053812215 1.59E-10 3.69E-09
4145 5-acetylamino-6-formylamino-3-methyluracil Xenobiotics Xanthine Metabolism 34401 LC/MS Polar 100001402 1424 225.0629 108214 85438-96-6 C16365 HMDB11105 0.037349219 2.97E-10 6.61E-09
3020 androstenediol (3alpha, 17alpha) monosulfate (2) Lipid Androgenic Steroids 37207 LC/MS Neg 100002026 4712 369.1741 0.033083803 6.51E-10 1.42E-08
3021 androstenediol (3alpha, 17alpha) monosulfate (3) Lipid Androgenic Steroids 37209 LC/MS Neg 100002027 5180 369.1741 0.041182851 7.91E-10 1.69E-08
X - 16087 47988 LC/MS Neg 4143 443.1566 0.030175505 8.47E-10 1.77E-08
1714 stearoylcholine* Lipid Fatty Acid Metabolism (Acyl Choline) 57464 LC/MS Pos Late 100015759 1520 370.368 0.034699054 1.16E-09 2.39E-08
5338 5-hydroxy-2-methylpyridine sulfate Xenobiotics Chemical 63230 LC/MS Neg 100020973 2074 188.0023 0.078697068 1.22E-09 2.45E-08
4014 retinol (Vitamin A) Cofactors and Vitamins Vitamin A Metabolism 1806 LC/MS Pos Late 498 1636 269.2264 445354 68-26-8 C00473 HMDB00305 0.030337108 1.44E-09 2.85E-08
4652 caffeic acid sulfate Xenobiotics Food Component/Plant 53254 LC/MS Neg 100009337 870 258.9918 HMDB41708 0.071659951 1.49E-09 2.89E-08
436 N2,N5-diacetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43591 LC/MS Neg 100004575 1367 215.1037 10398396 39825-23-5 0.207618673 1.60E-09 2.94E-08
52 pyroglutamine* Amino Acid Glutamate Metabolism 46225 LC/MS Pos Early 100001540 1900 129.0659 134508 2353-44-8 0.028606543 1.54E-09 2.94E-08
X - 24328 52524 LC/MS Neg 1361.7 161.0817 0.032808759 1.57E-09 2.94E-08
2521 1-(1-enyl-palmitoyl)-GPC (P-16:0)* Lipid Lysoplasmalogen 52474 LC/MS Pos Late 100002875 1547 480.3449 10917802 HMDB10407 0.032339702 1.67E-09 3.03E-08
1711 dihomo-linolenoyl-choline Lipid Fatty Acid Metabolism (Acyl Choline) 53262 LC/MS Pos Late 100009335 1424 392.3523 0.036060759 1.84E-09 3.27E-08
X - 17685 48025 LC/MS Neg 2575 233.0129 0.090777448 2.05E-09 3.59E-08
4294 4-acetylcatechol sulfate (1) Xenobiotics Food Component/Plant 62798 LC/MS Neg 100020853 1774 230.9969 0.032940466 2.53E-09 4.36E-08
X - 12718 46973 LC/MS Neg 1750 324.0739 0.09303553 2.94E-09 4.84E-08
X - 13835 46646 LC/MS Neg 1017 169.0618 0.029685305 2.91E-09 4.84E-08
X - 16964 46685 LC/MS Neg 3034 174.0595 0.034255957 2.85E-09 4.84E-08
2981 cortolone glucuronide (1) Lipid Corticosteroids 57699 LC/MS Neg 100015971 4600 541.2654 0.037992524 3.12E-09 5.04E-08
1305 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Pos Early 461 576 98.9842 1061 7664-38-2 C00009 HMDB01429 -0.028418851 4.18E-09 6.66E-08
4373 3-ethylcatechol sulfate (1) Xenobiotics Food Component/Plant 62796 LC/MS Neg 100020851 3422 217.0176 0.048557253 5.91E-09 9.29E-08
2305 1-palmitoleoyl-GPC* (16:1)* Lipid Lysophospholipid 33230 LC/MS Pos Late 100001511 1450 494.3241 24779461 HMDB10383 0.029941662 6.03E-09 9.30E-08
X - 24544 52865 LC/MS Neg 4448 411.184 0.03849764 6.10E-09 9.30E-08
X - 10458 47478 LC/MS Neg 3634 231.1239 0.034912211 7.30E-09 1.10E-07
4486 sulfate of piperine metabolite C18H21NO3 (3)* Xenobiotics Food Component/Plant 62299 LC/MS Neg 100020504 4630 378.1017 0.041346809 8.20E-09 1.22E-07
3011 5alpha-androstan-3alpha,17alpha-diol monosulfate Lipid Androgenic Steroids 37183 LC/MS Neg 100002008 5208 371.1898 0.050572655 8.81E-09 1.29E-07
1525 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) Lipid Fatty Acid, Dicarboxylate 31787 LC/MS Neg 100001178 2800 239.0925 123979 86879-39-2 HMDB61112 0.027604709 1.26E-08 1.81E-07
401 cysteine sulfinic acid Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 37443 LC/MS Pos Early 100002113 597 154.0169 109 207121-48-0 C00606 HMDB00996 0.033804625 1.46E-08 2.08E-07
X - 12849 46636 LC/MS Neg 4696 331.1762 0.037174738 1.50E-08 2.11E-07
X - 17340 47872 LC/MS Neg 4697 539.25 0.029482392 1.74E-08 2.41E-07
2303 1-palmitoyl-GPC (16:0) Lipid Lysophospholipid 33955 LC/MS Pos Late 100001263 1525 496.3398 86554 17364-16-8 HMDB10382 0.029004259 2.06E-08 2.83E-07
4380 quinate Xenobiotics Food Component/Plant 18335 LC/MS Polar 100000442 2432.9 191.0561 6508 77-95-2 C00296 HMDB03072 0.028408061 2.09E-08 2.83E-07
761 isoleucylglycine Peptide Dipeptide 40008 LC/MS Neg 100003169 1992 187.1088 342532 868-28-0 HMDB28907 -0.026745442 2.38E-08 3.17E-07
1790 2S,3R-dihydroxybutyrate Lipid Fatty Acid, Dihydroxy 62950 LC/MS Polar 100002284 1660 119.035 10964471 5057-93-2 HMDB02453 0.027471797 2.52E-08 3.29E-07
3138 glycohyocholate Lipid Secondary Bile Acid Metabolism 42574 LC/MS Neg 100004083 5020 464.3018 -0.029016385 2.53E-08 3.29E-07
X - 21740 46909 LC/MS Neg 3613 188.0752 0.030813282 2.73E-08 3.51E-07
5283 perfluorooctanesulfonate (PFOS) Xenobiotics Chemical 57564 LC/MS Polar 100010955 662 498.9302 74483 1763-23-1 C18142 HMDB59586 0.029401653 2.78E-08 3.54E-07
4466 piperine Xenobiotics Food Component/Plant 33935 LC/MS Pos Late 100001267 1168 286.1438 638024 94-62-2 C03882 HMDB29377 0.031627196 3.15E-08 3.96E-07
X - 21286 46295 LC/MS Neg 1550 164.0355 0.028795711 3.34E-08 4.15E-07
4072 3-methyl catechol sulfate (1) Xenobiotics Benzoate Metabolism 46165 LC/MS Neg 100004112 2790 203.002 0.027880134 3.44E-08 4.23E-07
448 argininate* Amino Acid Urea cycle; Arginine and Proline Metabolism 57461 LC/MS Pos Early 100002769 2150 176.103 160437 157-07-3 HMDB03148 0.028891366 3.62E-08 4.37E-07
X - 13684 47790 LC/MS Pos Early 1642 242.0147 0.029824057 3.64E-08 4.37E-07
3736 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Neg 1134 757.1 167.0211 1175 69-93-2;120K5305 C00366 HMDB00289 0.028139182 4.79E-08 5.68E-07
422 homoarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 22137 LC/MS Pos Early 100000961 2882 189.1346 9085 156-86-5 C01924 HMDB00670 0.028094568 4.88E-08 5.72E-07
4129 3-phenylpropionate (hydrocinnamate) Xenobiotics Benzoate Metabolism 15749 LC/MS Neg 100000010 2860 149.0608 107 501-52-0 C05629 HMDB00764 0.033947778 5.34E-08 6.20E-07
86 1-methyl-5-imidazoleacetate Amino Acid Histidine Metabolism 62946 LC/MS Pos Early 100002910 1989 141.0659 6451814 4200-48-0 HMDB04988 0.028451679 5.45E-08 6.26E-07
1716 arachidonoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53261 LC/MS Pos Late 100009332 1390 390.3367 0.026882337 6.54E-08 7.43E-07
2944 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) Lipid Progestin Steroids 37200 LC/MS Neg 100002014 5060 399.2211 0.029706192 7.95E-08 8.75E-07
495 cysteinylglycine disulfide* Amino Acid Glutathione Metabolism 62103 LC/MS Pos Early 100002466 2547 298.0526 70555-24-7 HMDB00709 0.02699276 7.79E-08 8.75E-07
2791 sphingomyelin (d18:2/16:0, d18:1/16:1)* Lipid Sphingomyelins 42459 LC/MS Pos Late 100004329 2002 701.5592 0.027740647 7.90E-08 8.75E-07
X - 21364 46409 LC/MS Neg 3757 213.0865 0.034521753 8.49E-08 9.25E-07
X - 24546 52867 LC/MS Neg 3289 231.0509 0.026995718 8.81E-08 9.50E-07
4470 glucuronide of piperine metabolite C17H21NO3 (4)* Xenobiotics Food Component/Plant 62291 LC/MS Neg 100020492 3992 462.177 0.028054527 9.02E-08 9.64E-07
4074 4-ethylcatechol sulfate Xenobiotics Benzoate Metabolism 63072 LC/MS Neg 100020536 3379 217.0176 0.026670353 9.15E-08 9.67E-07
X - 12730 47937 LC/MS Neg 2048 203.9974 0.03027781 9.23E-08 9.67E-07
2026 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) Lipid Phosphatidylcholine (PC) 52462 LC/MS Pos Late 100008914 2091 782.5694 10747814 35418-58-7 HMDB07982 0.025929789 9.83E-08 1.02E-06
110 5-hydroxylysine Amino Acid Lysine Metabolism 15685 LC/MS Pos Early 100000054 2790 163.1077 1029 13204-98-3 C16741 HMDB00450 -0.025738243 1.21E-07 1.24E-06
4334 cinnamoylglycine Xenobiotics Food Component/Plant 38637 LC/MS Neg 100002253 3127 204.0666 709625 16534-24-0 HMDB11621 0.02741505 1.31E-07 1.33E-06
3949 alpha-tocopherol Cofactors and Vitamins Tocopherol Metabolism 1561 LC/MS Pos Late 1105 2522 430.3782 14985 59-02-9;10191-41-0 C02477 HMDB01893 0.029112044 1.33E-07 1.34E-06
X - 11381 46347 LC/MS Neg 1118 184.0982 0.0370335 1.40E-07 1.39E-06
X - 17676 46970 LC/MS Neg 1485 167.0468 0.026208813 1.41E-07 1.39E-06
4484 sulfate of piperine metabolite C18H21NO3 (1)* Xenobiotics Food Component/Plant 62297 LC/MS Neg 100020502 4481 378.1017 0.03605119 1.66E-07 1.62E-06
2890 4-cholesten-3-one Lipid Sterol 38125 LC/MS Pos Late 100002227 2520 385.3465 91477 601-57-0 C00599 HMDB00921 0.026637757 1.75E-07 1.70E-06
111 5-(galactosylhydroxy)-L-lysine Amino Acid Lysine Metabolism 43582 LC/MS Pos Early 100002462 2755 325.1606 32448-36-5 -0.024927768 1.80E-07 1.74E-06
X - 23587 49463 LC/MS Pos Early 1230 132.1018 0.027904468 1.86E-07 1.78E-06
2335 1-arachidonoyl-GPC* (20:4)* Lipid Lysophospholipid 33228 LC/MS Pos Late 100001551 1460 544.3398 C05208 HMDB10395 0.02694741 2.01E-07 1.90E-06
1707 palmitoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 52944 LC/MS Pos Late 100009233 1482 342.3367 151731 0.027579598 2.39E-07 2.24E-06
4478 sulfate of piperine metabolite C16H19NO3 (2)* Xenobiotics Food Component/Plant 62295 LC/MS Neg 100020496 4112 352.086 0.027477793 2.71E-07 2.52E-06
2790 sphingomyelin (d17:2/16:0, d18:2/15:0)* Lipid Sphingomyelins 57483 LC/MS Pos Late 100015793 1837 687.5436 0.030276052 2.76E-07 2.54E-06
2941 5alpha-pregnan-3beta,20beta-diol monosulfate (1) Lipid Progestin Steroids 37196 LC/MS Neg 100002009 5180 399.2211 0.027000986 3.34E-07 3.02E-06
X - 17146 46691 LC/MS Neg 4851 375.1814 0.06306569 3.34E-07 3.02E-06
4437 N-(2-furoyl)glycine Xenobiotics Food Component/Plant 31536 LC/MS Neg 100001086 1525 168.0302 21863 5657-19-2;5657-19-2 HMDB00439 0.026041405 3.40E-07 3.05E-06
4479 sulfate of piperine metabolite C16H19NO3 (3)* Xenobiotics Food Component/Plant 62296 LC/MS Neg 100020497 4200 352.086 0.027426888 4.62E-07 4.11E-06
X - 22771 48076 LC/MS Neg 2180 160.0441 0.028375593 4.98E-07 4.39E-06
X - 24728 53157 LC/MS Pos Early 1431 238.0376 0.027281763 5.13E-07 4.49E-06
184 3-methoxytyrosine Amino Acid Tyrosine Metabolism 12017 LC/MS Pos Early 1342 2555 212.0917 1670 300-48-1 HMDB01434 -0.028130254 6.07E-07 5.27E-06
X - 11843 46466 LC/MS Neg 2674.6 230.013 0.10674241 6.59E-07 5.68E-06
X - 16946 46517 LC/MS Neg 3240 317.1149 0.02556432 7.55E-07 6.44E-06
X - 21470 46515 LC/MS Neg 3249 232.0595 0.026744748 7.59E-07 6.44E-06
454 creatine Amino Acid Creatine Metabolism 27718 LC/MS Pos Early 1221 1947 132.0768 586 57-00-1 C00300 HMDB00064 -0.026202015 1.21E-06 1.02E-05
2950 5alpha-pregnan-3beta,20alpha-diol disulfate Lipid Progestin Steroids 37198 LC/MS Neg 100001988 3962 239.0853 0.027934887 1.23E-06 1.03E-05
1527 3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP) Lipid Fatty Acid, Dicarboxylate 61871 LC/MS Neg 100020004 4000 267.1238 194501 0.025483369 1.37E-06 1.13E-05
3996 bilirubin (E,Z or Z,E)* Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 47886 LC/MS Pos Late 100001951 1265 585.2708 5799469 HMDB00488 0.03174833 1.47E-06 1.21E-05
118 glutaroylcarnitine (C5) Amino Acid Lysine Metabolism 44664 LC/MS Pos Early 100001593 2393 276.1442 71464488 102636-82-8 HMDB13130 0.026231652 1.49E-06 1.21E-05
1484 4-hydroxy-2-oxoglutaric acid Lipid Fatty Acid, Dicarboxylate 40062 LC/MS Polar 100002537 3073 161.0092 599 1187-99-1 C01127 HMDB02070 -0.026477083 1.67E-06 1.35E-05
264 indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Neg 100000463 2286 204.0666 92904 832-97-3 C02043 HMDB00671 0.024598365 1.69E-06 1.36E-05
2357 1-palmitoyl-GPE (16:0) Lipid Lysophospholipid 35631 LC/MS Pos Late 100001567 1544 454.2928 9547069 53862-35-4 HMDB11503 0.024584864 1.80E-06 1.44E-05
1708 oleoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53260 LC/MS Pos Late 100009331 1449 368.3523 0.025353273 2.10E-06 1.66E-05
68 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Neg 100000042 906.3 168.0779 64969 368-16-1 C01152 HMDB00479 0.024927527 2.36E-06 1.85E-05
X - 11850 46507 LC/MS Neg 3176 226.0182 0.03220558 2.37E-06 1.85E-05
X - 12013 46611 LC/MS Neg 2066 242.0132 0.308782908 2.59E-06 2.00E-05
1712 linoleoylcholine* Lipid Fatty Acid Metabolism (Acyl Choline) 57463 LC/MS Pos Late 100015760 1388 366.3367 0.025313368 2.72E-06 2.09E-05
X - 17612 48052 LC/MS Neg 4308 567.3193 0.032478994 3.13E-06 2.39E-05
X - 24337 52533 LC/MS Neg 1980 239.0786 0.025379447 3.46E-06 2.62E-05
2139 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* Lipid Phosphatidylethanolamine (PE) 52465 LC/MS Pos Late 100008991 2119 764.5225 9546799 HMDB05324 0.024727581 3.65E-06 2.74E-05
1258 N-acetylneuraminate Carbohydrate Aminosugar Metabolism 32377 LC/MS Pos Early 1162 660 310.1133 439197 131-48-6 C00270 HMDB00230 -0.026399165 3.81E-06 2.85E-05
X - 24953 57720 LC/MS Neg 5342 439.3429 0.025567928 4.10E-06 3.04E-05
4571 4-vinylguaiacol sulfate Xenobiotics Food Component/Plant 48442 LC/MS Neg 100006126 3354 229.0176 0.027855686 4.24E-06 3.12E-05
780 leucylglycine Peptide Dipeptide 40045 LC/MS Neg 100003185 2050 187.1088 79070 686-50-0 HMDB28929 -0.029208561 4.35E-06 3.18E-05
4142 3-methylxanthine Xenobiotics Xanthine Metabolism 32445 LC/MS Neg 100001108 1700 165.0418 70639 1076-22-8 C16357 HMDB01886 0.02463156 4.56E-06 3.31E-05
1964 phosphocholine Lipid Phospholipid Metabolism 34396 LC/MS Pos Early 267 700 184.0733 1014 72556-74-2 C00588 HMDB01565 -0.023663103 4.74E-06 3.42E-05
1491 maleate Lipid Fatty Acid, Dicarboxylate 20676 LC/MS Polar 100000707 2640 115.0037 444266 110-16-7 C01384 HMDB00176 0.028275357 4.86E-06 3.48E-05
X - 24951 57718 LC/MS Neg 5227 481.3534 0.025745261 5.24E-06 3.73E-05
4068 catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.9863 3083879 4918-96-1 HMDB59724 0.024779302 5.75E-06 4.06E-05
3114 glycolithocholate sulfate* Lipid Secondary Bile Acid Metabolism 32620 LC/MS Neg 100001657 5011 255.6307 72222 15324-64-8 C11301 HMDB02639 0.026340735 6.82E-06 4.80E-05
X - 12216 46613 LC/MS Neg 1691 227.9974 0.022909714 7.55E-06 5.27E-05
X - 21448 46493 LC/MS Neg 3098 317.1147 0.023173171 7.97E-06 5.53E-05
X - 24431 52661 LC/MS Pos Early 566 210.0605 -0.029794995 8.02E-06 5.53E-05
3100 deoxycholic acid (12 or 24)-sulfate* Lipid Secondary Bile Acid Metabolism 63688 LC/MS Neg 100021712 4580 235.1175 0.023902569 8.23E-06 5.63E-05
4071 guaiacol sulfate Xenobiotics Benzoate Metabolism 46111 LC/MS Neg 100004208 2344 203.002 22473 HMDB60013 0.023207599 8.28E-06 5.63E-05
X - 21441 46486 LC/MS Neg 3025.4 294.1128 0.023494746 8.60E-06 5.81E-05
3946 oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 20694 LC/MS Neg 100000841 603 88.988 971 144-62-7 C00209 HMDB02329 -0.023702608 9.63E-06 6.47E-05
41 hydroxyasparagine Amino Acid Alanine and Aspartate Metabolism 62060 LC/MS Pos Early 100020205 1149 149.0557 97663 C03124 HMDB32332 0.024984522 9.79E-06 6.53E-05
3097 deoxycholate Lipid Secondary Bile Acid Metabolism 1114 LC/MS Neg 302 5294 391.2854 222528 83-44-3 C04483 HMDB00626 0.029297288 9.86E-06 6.54E-05
1974 trimethylamine N-oxide Lipid Phospholipid Metabolism 40406 LC/MS Pos Early 100003397 2100 76.0757 1145 1184-78-7 C01104 HMDB00925 0.028865781 1.02E-05 6.74E-05
5420 metabolonic lactone sulfate Partially Characterized Molecules Partially Characterized Molecules 63153 LC/MS Neg 100021331 4802 427.216 0.024110905 1.05E-05 6.85E-05
2598 palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* Lipid Diacylglycerol 54967 LC/MS Pos Late 100010930 2664 608.5249 HMDB07132 0.02323412 1.07E-05 6.93E-05
X - 12096 47686 LC/MS Pos Early 2530 174.1237 0.023284211 1.07E-05 6.93E-05
335 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 36746 LC/MS Neg 100001541 1800 131.0714 164623 488-15-3 HMDB00317 0.023624776 1.09E-05 7.00E-05
97 lysine Amino Acid Lysine Metabolism 1301 LC/MS Pos Early 407 2850 147.1128 5962 56-87-1 C00047 HMDB00182 0.022781156 1.12E-05 7.17E-05
2380 1-arachidonoyl-GPE (20:4n6)* Lipid Lysophospholipid 35186 LC/MS Pos Late 100001571 1470 502.2928 42607465 HMDB11517 0.022691441 1.14E-05 7.27E-05
X - 16938 46511 LC/MS Neg 2000 233.1032 0.022087634 1.20E-05 7.60E-05
4133 theobromine Xenobiotics Xanthine Metabolism 18392 LC/MS Pos Early 100000445 1600 181.072 5429 83-67-0 C07480 HMDB02825 0.037805291 1.23E-05 7.72E-05
X - 24947 57714 LC/MS Neg 4518 387.1848 0.023814036 1.26E-05 7.86E-05
2364 1-stearoyl-GPE (18:0) Lipid Lysophospholipid 42398 LC/MS Pos Late 100001461 1626 482.3241 9547068 69747-55-3 HMDB11130 0.021996755 1.40E-05 8.59E-05
1084 3-phosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1414 LC/MS Pos Early 132 590 187.0002 724 80731-10-8 C00597 HMDB00807 -0.022984 1.39E-05 8.59E-05
4369 ergothioneine Xenobiotics Food Component/Plant 37459 LC/MS Pos Early 100002154 850 230.0958 3032311 58511-63-0 C05570 HMDB03045 0.022659972 1.40E-05 8.59E-05
1647 cerotoylcarnitine (C26)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57516 LC/MS Pos Late 100015835 1649 540.4986 HMDB06347 0.022067005 1.50E-05 9.15E-05
4103 3-methoxycatechol sulfate (1) Xenobiotics Benzoate Metabolism 48763 LC/MS Neg 100006375 2163 218.9969 0.022063101 1.64E-05 9.92E-05
359 alpha-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 46537 LC/MS Polar 100001300 1052 117.0557 99823 600-37-3 HMDB00407 0.024154045 1.64E-05 9.92E-05
2866 cholesterol Lipid Sterol 63 LC/MS Pos Late 266 2707 369.3516 11025495 57-88-5 C00187 HMDB00067 0.024499287 1.66E-05 9.96E-05
4434 methyl indole-3-acetate Xenobiotics Food Component/Plant 1584 LC/MS Pos Early 1104 3380 190.0863 74706 1912-33-0 HMDB29738 0.023140994 1.68E-05 0.000100208
X - 11632 47493 LC/MS Neg 3377 229.1082 0.024048206 1.74E-05 0.000102966
228 N-acetyltryptophan Amino Acid Tryptophan Metabolism 33959 LC/MS Neg 100001254 2630 245.0932 700653 1218-34-4 C03137 HMDB13713 0.024187321 1.75E-05 0.000103148
X - 13866 46417 LC/MS Neg 2417.8 253.1083 0.023216775 1.84E-05 0.000107908
4469 glucuronide of piperine metabolite C17H21NO3 (3)* Xenobiotics Food Component/Plant 62290 LC/MS Neg 100020491 3951 462.177 0.065183809 2.12E-05 0.000123856
2923 21-hydroxypregnenolone disulfate Lipid Pregnenolone Steroids 46115 LC/MS Neg 100001999 3935 245.0671 134595 1164-98-3 0.025689801 2.22E-05 0.000129128
4935 4-hydroxycoumarin Xenobiotics Drug - Cardiovascular 37445 LC/MS Neg 100002049 2470 161.0244 54682930 1076-38-6 C20414 0.033875652 2.30E-05 0.000132654
3087 glyco-alpha-muricholate Lipid Primary Bile Acid Metabolism 62065 LC/MS Neg 100020213 4734 464.3018 -0.023003161 2.41E-05 0.000137401
1625 picolinoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 63057 LC/MS Neg 100021198 1867 179.0462 11788622 5616-29-5 HMDB59766 0.020578181 2.40E-05 0.000137401
1090 glycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1572 LC/MS Polar 1052 2070.4 105.0193 752 600-19-1 C00258 HMDB00139 -0.02160294 2.49E-05 0.000141533
X - 13728 46645 LC/MS Neg 1589 197.0682 0.027723108 2.51E-05 0.0001419
X - 17185 46490 LC/MS Neg 3079.5 215.002 0.022554135 2.59E-05 0.000145356
3994 bilirubin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 43807 LC/MS Pos Late 1090 1840 585.2708 5280352 635-65-4 C00486 HMDB00054 0.024646463 2.67E-05 0.000149423
2090 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* Lipid Phosphatidylcholine (PC) 52710 LC/MS Pos Late 100009131 1969 806.5694 HMDB08147 0.023115415 2.71E-05 0.000150938
X - 25419 62716 LC/MS Pos Early 1629.2 129.0658 0.021827053 2.77E-05 0.000153436
X - 24588 52909 LC/MS Neg 2350 485.1672 0.02136105 2.89E-05 0.000159339
4139 3,7-dimethylurate Xenobiotics Xanthine Metabolism 34399 LC/MS Neg 100001398 1418 195.0524 83126 13087-49-5 C16360 HMDB01982 0.02511317 3.03E-05 0.000165934
3091 glycochenodeoxycholate glucuronide (1) Lipid Primary Bile Acid Metabolism 52983 LC/MS Neg 100009264 4806 311.6658 0.022997393 3.54E-05 0.000192946
1967 glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism 15990 LC/MS Pos Early 100000269 672 258.1101 71920 28319-77-9 C00670 HMDB00086 0.021336205 4.03E-05 0.000218269
130 N-acetylphenylalanine Amino Acid Phenylalanine Metabolism 33950 LC/MS Neg 100001256 2597 206.0823 74839 2018-61-3 C03519 HMDB00512 0.021552887 4.06E-05 0.000218968
2602 palmitoleoyl-arachidonoyl-glycerol (16:1/20:4) [2]* Lipid Diacylglycerol 57406 LC/MS Pos Late 100015681 2528 632.5249 0.019770836 4.18E-05 0.000224238
1483 2-hydroxyglutarate Lipid Fatty Acid, Dicarboxylate 52294 LC/MS Pos Early 100002070 958 166.071 43 40951-21-1 C02630 HMDB0059655 0.020623558 4.58E-05 0.00024471
4377 ferulic acid 4-sulfate Xenobiotics Food Component/Plant 47114 LC/MS Neg 100005389 1200 273.0074 6305574 86321-29-1 HMDB29200 0.056166429 4.77E-05 0.00025325
2032 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) Lipid Phosphatidylcholine (PC) 52610 LC/MS Pos Late 100008915 2023 806.5694 6441886 59403-54-2 HMDB07991 0.020602929 4.88E-05 0.0002566
X - 24757 54695 LC/MS Neg 2372.7 180.0665 0.215122177 4.86E-05 0.0002566
1383 eicosapentaenoate (EPA; 20:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 18467 LC/MS Neg 2050 5450 301.2173 446284 10-2005-9;10417-94-4 C06428 HMDB01999 0.02089914 5.11E-05 0.000267265
X - 25810 63592 LC/MS Pos Early 1927 144.1018 0.023320101 5.22E-05 0.000271996
2492 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* Lipid Plasmalogen 52713 LC/MS Pos Late 100009160 2218 716.5589 HMDB11207 0.022096645 5.48E-05 0.000284219
X - 12851 46639 LC/MS Neg 4844 311.6658 0.054246057 5.66E-05 0.000292259
3111 lithocholate sulfate (1) Lipid Secondary Bile Acid Metabolism 62526 LC/MS Neg 100020823 4811 227.12 0.024834075 5.91E-05 0.000303218
4531 thymol sulfate Xenobiotics Food Component/Plant 36095 LC/MS Neg 100001757 4410 229.054 89-83-8 C09908 HMDB01878 0.02058551 6.27E-05 0.000320289
395 cystine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 56 LC/MS Pos Early 279 2000 241.0311 67678 56-89-3 C00491 HMDB00192 0.01996985 6.43E-05 0.000326839
558 gamma-glutamylthreonine Peptide Gamma-glutamyl Amino Acid 33364 LC/MS Pos Early 100001314 1750 249.1081 76078708 5652-48-2 HMDB29159 0.019990359 6.75E-05 0.000341907
X - 25790 63560 LC/MS Pos Early 1654 247.0924 0.022077292 6.99E-05 0.000352112
2131 1-palmitoyl-2-stearoyl-GPE (16:0/18:0)* Lipid Phosphatidylethanolamine (PE) 57388 LC/MS Pos Late 100009205 2850 720.5538 5326793 HMDB08925 0.025193586 7.13E-05 0.000357283
4430 mannonate* Xenobiotics Food Component/Plant 62864 LC/MS Polar 100003695 2736 195.051 3246006 642-99-9 0.021801726 7.83E-05 0.000390832
X - 21258 46259 LC/MS Neg 3915 213.0232 0.02403456 8.14E-05 0.000404382
X - 17351 48001 LC/MS Neg 3390 243.0779 0.026804388 8.54E-05 0.000422129
1513 branched chain 14:0 dicarboxylic acid Lipid Fatty Acid, Dicarboxylate 63191 LC/MS Neg 100021374 3849 257.1758 0.02134164 8.73E-05 0.000429494
439 hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 32306 LC/MS Pos Early 1001 1064 132.0655 5810 51-35-4 C01157 HMDB00725 -0.018662939 9.19E-05 0.000450172
3045 andro steroid monosulfate C19H28O6S (1)* Lipid Androgenic Steroids 32827 LC/MS Neg 100002152 3871 383.1534 C04555 HMDB02759 0.021224825 9.34E-05 0.000455328
3113 glycolithocholate Lipid Secondary Bile Acid Metabolism 31912 LC/MS Neg 100001064 5357.1 432.3119 115245 474-74-8 C15557 HMDB00698 0.022872887 9.49E-05 0.000460727
3943 threonate Cofactors and Vitamins Ascorbate and Aldarate Metabolism 27738 LC/MS Polar 100001022 2384 135.0299 151152 70753-61-6 C01620 HMDB00943 -0.020959806 0.000113881 0.000550341
2128 1,2-dipalmitoyl-GPE (16:0/16:0)* Lipid Phosphatidylethanolamine (PE) 57341 LC/MS Pos Late 100009204 2498 692.5225 445468 HMDB08923 0.022732124 0.000120203 0.000578274
1664 ximenoylcarnitine (C26:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 57517 LC/MS Pos Late 100015836 1607 538.483 0.019843889 0.000138341 0.000662547
1526 hydroxy-CMPF* Lipid Fatty Acid, Dicarboxylate 62277 LC/MS Neg 100019794 1516 255.0874 0.018910361 0.000139378 0.000664533
420 2-oxoarginine* Amino Acid Urea cycle; Arginine and Proline Metabolism 55072 LC/MS Pos Early 100002784 1760 174.0873 558 10/4/15 C03771 HMDB04225 0.019192127 0.000152623 0.000724451
1697 carnitine Lipid Carnitine Metabolism 15500 LC/MS Pos Early 100000007 1978 162.1125 10917 461-05-2 C00318 HMDB00062 0.022368872 0.000164377 0.000773369
554 gamma-glutamyl-alpha-lysine Peptide Gamma-glutamyl Amino Acid 55015 LC/MS Pos Early 100010901 2784 276.1554 65254 0.018612886 0.000163683 0.000773369
2727 ceramide (d18:2/24:1, d18:1/24:2)* Lipid Ceramides 57443 LC/MS Pos Late 100015744 3858 646.6133 0.021224515 0.000168084 0.000787341
X - 24241 52280 LC/MS Pos Early 2239 186.1124 0.034591943 0.000169696 0.000791423
4411 indolin-2-one Xenobiotics Food Component/Plant 43374 LC/MS Pos Early 100004318 2575 134.06 321710 59-48-3 C12312 0.023429324 0.000171054 0.000794284
2931 pregnenetriol sulfate* Lipid Pregnenolone Steroids 62922 LC/MS Neg 100021103 4749 413.2003 0.022644433 0.000175518 0.000811487
270 indoleacetylglutamine Amino Acid Tryptophan Metabolism 42087 LC/MS Neg 100001731 2535 302.1146 25200879 HMDB13240 0.024604855 0.000180486 0.000830858
2800 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* Lipid Sphingomyelins 48493 LC/MS Pos Late 100006295 2666 785.6531 HMDB12104 0.019629411 0.000183913 0.000843002
2591 palmitoyl-oleoyl-glycerol (16:0/18:1) [1]* Lipid Diacylglycerol 54943 LC/MS Pos Late 100010916 3562 612.5562 C13861 HMDB07102 0.021399908 0.000187369 0.000855173
2154 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) Lipid Phosphatidylethanolamine (PE) 52447 LC/MS Pos Late 100008977 2424 768.5538 5289133 HMDB09003 0.01923093 0.000192501 0.000874856
X - 23666 49543 LC/MS Pos Early 2990 159.1489 0.019441564 0.000196624 0.000889806
199 gentisate Amino Acid Tyrosine Metabolism 18280 LC/MS Polar 100000447 905 153.0193 3469 490-79-9 C00628 HMDB00152 0.01906151 0.000201238 0.000906182
3152 glycodeoxycholate 3-sulfate Lipid Secondary Bile Acid Metabolism 52975 LC/MS Neg 100006642 4875 263.6282 0.026389577 0.000201939 0.000906182
2411 1-stearoyl-GPI (18:0) Lipid Lysophospholipid 19324 LC/MS Neg 100000656 5794 599.3202 796963-93-4 HMDB61696 0.020260199 0.000204074 0.000911929
X - 12015 47390 LC/MS Neg 1296 216.088 0.021251438 0.000207536 0.000923535
2403 1-stearoyl-GPG (18:0) Lipid Lysophospholipid 34437 LC/MS Neg 100001462 5816 511.3041 0.044555503 0.000213572 0.000946451
5327 perfluorooctanoate (PFOA) Xenobiotics Chemical 62071 LC/MS Polar 100020208 685 412.9664 9554 HMDB59587 0.019886478 0.000224902 0.000992542
1969 phosphoethanolamine (PE) Lipid Phospholipid Metabolism 1600 LC/MS Pos Early 1026 700 142.0264 1015 1071-23-4 C00346 HMDB00224 -0.019602921 0.000230077 0.001011008
X - 11299 46592 LC/MS Neg 4886 507.2222 0.020746403 0.000230979 0.001011008
2137 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* Lipid Phosphatidylethanolamine (PE) 52464 LC/MS Pos Late 100008990 2198 740.5225 9546800 HMDB05323 0.01837588 0.000233036 0.001014333
257 serotonin Amino Acid Tryptophan Metabolism 2342 LC/MS Pos Early 504 2550 177.1022 5202 153-98-0 C00780 HMDB00259 -0.018446492 0.000233638 0.001014333
1033 phenylacetylglutamate Peptide Acetylated Peptides 52925 LC/MS Neg 100009045 1570 264.0877 11579826 HMDB59772 0.032867471 0.000236697 0.001023453
2929 pregnenediol sulfate (C21H34O5S)* Lipid Pregnenolone Steroids 32619 LC/MS Neg 100002067 5000 397.2054 1247-64-9 0.02390342 0.000249199 0.001073164
382 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 62805 LC/MS Neg 100020893 1156 177.0227 0.020577499 0.00025229 0.001082111
2789 sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* Lipid Sphingomyelins 52433 LC/MS Pos Late 100006314 2082 689.5592 121999-58-4 0.021413138 0.000262652 0.001122051
4070 4-methylguaiacol sulfate Xenobiotics Benzoate Metabolism 48418 LC/MS Neg 100006105 2978 217.0176 756760-43-7 0.021836425 0.000274857 0.00116951
1086 pyruvate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 48990 LC/MS Polar 823 1083 87.0088 1060 127-17-3 C00022 HMDB00243 -0.018497253 0.000286573 0.001214524
552 gamma-glutamylisoleucine* Peptide Gamma-glutamyl Amino Acid 34456 LC/MS Pos Early 100001485 2940 261.1445 14253342 HMDB11170 0.017923518 0.000292928 0.00123655
2060 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) Lipid Phosphatidylcholine (PC) 42450 LC/MS Pos Late 100001869 2300 810.6007 16219824 35418-59-8 HMDB08048 0.018337639 0.000311567 0.001310053
X - 11847 46488 LC/MS Neg 3087 259.0098 0.024913981 0.000314544 0.001317383
4252 2,3-dihydroxyisovalerate Xenobiotics Food Component/Plant 38276 LC/MS Polar 100002417 1050 133.0506 677 1756-18-9 C04039 HMDB12141 0.018035054 0.000316177 0.001319049
X - 21821 46998 LC/MS Neg 2930 243.0783 0.027298435 0.000318472 0.001323457
X - 13431 47788 LC/MS Pos Late 1015 302.2322 0.018943156 0.000322175 0.001333654
2601 palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]* Lipid Diacylglycerol 54958 LC/MS Pos Late 100010925 3015 634.5405 HMDB07112 0.018641355 0.00032812 0.001353019
1034 phenylacetylglutamine Peptide Acetylated Peptides 35126 LC/MS Neg 100001417 2330 263.1037 92258 28047-15-6 C04148 HMDB06344 0.018901546 0.000341465 0.00139726
X - 12847 46364 LC/MS Neg 4247 227.0388 0.018089104 0.000340355 0.00139726
298 alpha-hydroxyisocaproate Amino Acid Leucine, Isoleucine and Valine Metabolism 22132 LC/MS Neg 100000706 1840 131.0714 83697 10303-64-7 C03264 HMDB00746 0.018612275 0.000347145 0.001415081
432 N-acetylcitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 48434 LC/MS Neg 100001577 940 216.099 656979 33965-42-3 C15532 HMDB00856 0.031533526 0.000357751 0.001452767
2550 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 34397 LC/MS Neg 100001433 6250 303.2329 5282281 35474-99-8 C13857 HMDB11549 0.018479998 0.000368497 0.001490739
X - 11483 47650 LC/MS Neg 4449 505.2082 0.019896113 0.000376494 0.001517343
2491 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* Lipid Plasmalogen 52716 LC/MS Pos Late 100009162 2454 718.5745 11146967 HMDB11206 0.019160552 0.000403626 0.001620575
5250 dimethyl sulfone Xenobiotics Chemical 43424 LC/MS Pos Early 100004284 832 95.0161 6213 67-71-0 C11142 HMDB04983 0.024583765 0.000415812 0.00165282
2805 sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)* Lipid Sphingomyelins 57478 LC/MS Pos Late 100015792 3500 829.7157 0.022917001 0.0004163 0.00165282
X - 17357 48009 LC/MS Neg 4098 541.2655 0.024062256 0.000413978 0.00165282
2306 2-palmitoleoyl-GPC* (16:1)* Lipid Lysophospholipid 47118 LC/MS Neg 100001561 5720 568.3256 HMDB10383 0.020571436 0.000424683 0.001679859
4143 7-methylxanthine Xenobiotics Xanthine Metabolism 34390 LC/MS Pos Early 100001396 1350 167.0564 68374 552-62-5 C16353 HMDB01991 0.019564408 0.000447456 0.001763407
3807 dihydroorotate Nucleotide Pyrimidine Metabolism, Orotate containing 601 LC/MS Polar 923 1910 157.0255 648 155-54-4 C00337 HMDB03349 0.023764959 0.000457225 0.001795282
2788 sphingomyelin (d18:2/14:0, d18:1/14:1)* Lipid Sphingomyelins 47154 LC/MS Pos Late 100005985 1860 673.5279 0.018822145 0.000472282 0.001847609
74 cis-urocanate Amino Acid Histidine Metabolism 40410 LC/MS Neg 100003425 1200 137.0357 1549103 7699-35-6 HMDB34174 -0.019684489 0.000479481 0.001868927
2312 1-stearoyl-GPC (18:0) Lipid Lysophospholipid 33961 LC/MS Pos Late 100001271 1606 524.3711 497299 19420-57-6 HMDB10384 0.018695692 0.000493523 0.001916665
X - 23644 49521 LC/MS Pos Early 983 146.0809 0.01852175 0.000499132 0.001931423
3744 AMP Nucleotide Purine Metabolism, Adenine containing 32342 LC/MS Pos Early 209 1013 348.0704 6083 149022-20-8 C00020 HMDB00045 -0.017938304 0.000521104 0.002009167
2804 sphingomyelin (d18:2/24:1, d18:1/24:2)* Lipid Sphingomyelins 52437 LC/MS Pos Late 100008957 2635 811.6687 0.01842108 0.000524633 0.002015497
3104 taurodeoxycholate Lipid Secondary Bile Acid Metabolism 12261 LC/MS Neg 1668 5257.4 498.2895 2733768 207737-97-1 C05463 HMDB00896 0.022382311 0.00054159 0.002073185
X - 13729 47971 LC/MS Neg 1745 241.9768 0.018482406 0.000549465 0.002095817
414 urea Amino Acid Urea cycle; Arginine and Proline Metabolism 1670 LC/MS Pos Early 533 700 121.072 1176 57-13-6 C00086 HMDB00294 0.018151508 0.000565553 0.002149502
343 3-hydroxy-2-ethylpropionate Amino Acid Leucine, Isoleucine and Valine Metabolism 32397 LC/MS Neg 100001170 975 117.0557 188979 4374-62-3 HMDB00396 0.017608269 0.000576291 0.002169558
5321 6-hydroxyindole sulfate Xenobiotics Chemical 48698 LC/MS Neg 100006260 2498 212.0023 0.023861839 0.00057406 0.002169558
346 methylsuccinate Amino Acid Leucine, Isoleucine and Valine Metabolism 15745 LC/MS Polar 2051 2800 131.035 10349 498-21-5 HMDB01844 0.019627078 0.000576924 0.002169558
X - 11441 46360 LC/MS Neg 3755.8 331.1308 0.017911926 0.000592555 0.002220523
2708 N-behenoyl-sphingadienine (d18:2/22:0)* Lipid Ceramides 57372 LC/MS Pos Late 100015624 3911 620.5976 0.018277164 0.000598476 0.00223487
2761 lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) Lipid Lactosylceramides (LCER) 53010 LC/MS Pos Late 100009030 2527 862.625 4201-62-1 0.018757807 0.000621535 0.00231289
85 1-methyl-4-imidazoleacetate Amino Acid Histidine Metabolism 32350 LC/MS Pos Early 100001208 2064 141.0659 75810 2625-49-2 C05828 HMDB02820 -0.019206352 0.000633853 0.002350538
X - 12283 47708 LC/MS Pos Early 2646 245.0917 0.027696583 0.000647043 0.00239115
2784 sphingomyelin (d18:2/23:1)* Lipid Sphingomyelins 57482 LC/MS Pos Late 100015791 2315 797.6531 0.018914407 0.000657089 0.002419901
1996 1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)* Lipid Phosphatidylcholine (PC) 53195 LC/MS Pos Late 100009139 1914 754.5381 HMDB07883 0.017485672 0.000662764 0.002424082
4036 hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.051 464 495-69-2 C01586 HMDB00714 0.017566015 0.000661935 0.002424082
1726 2-hydroxylaurate Lipid Fatty Acid, Monohydroxy 52916 LC/MS Neg 100008934 5211 215.1653 97783 2984-55-6 0.019117691 0.000702571 0.002560907
3153 taurochenodeoxycholic acid 3-sulfate Lipid Secondary Bile Acid Metabolism 62890 LC/MS Neg 100021093 4809 288.6195 HMDB02486 -0.018398197 0.000742606 0.002697631
2012 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) Lipid Phosphatidylcholine (PC) 52461 LC/MS Pos Late 1539 2358 760.5851 6436017 26853-31-6;26853-31-6 HMDB07972 0.017731524 0.000776832 0.002812396
166 3-(4-hydroxyphenyl)lactate (HPLA) Amino Acid Tyrosine Metabolism 32197 LC/MS Neg 240 1379 181.0506 9378 6482-98-0 C03672 HMDB00755 0.017392047 0.000782127 0.002821998
3116 taurolithocholate 3-sulfate Lipid Secondary Bile Acid Metabolism 36850 LC/MS Neg 100001658 5027 280.6221 440071 64936-83-0 C03642 HMDB02580 0.020553484 0.00078921 0.002837967
314 3-methylglutaconate Amino Acid Leucine, Isoleucine and Valine Metabolism 57747 LC/MS Polar 100002458 2700 99.0452 1551553 5746-90-7 HMDB00522 0.017253474 0.00079938 0.002864892
2549 1-dihomo-linolenylglycerol (20:3) Lipid Monoacylglycerol 48341 LC/MS Neg 100006121 6400 305.2486 0.022748261 0.000820269 0.002929924
2408 1-palmitoyl-GPI* (16:0) Lipid Lysophospholipid 35305 LC/MS Neg 100001655 5564 571.2889 HMDB61695 0.018318303 0.0008778 0.003124966
4298 alliin Xenobiotics Food Component/Plant 41494 LC/MS Pos Early 100003473 1470 178.0532 87310 556-27-4 C08265 HMDB33592 0.021373909 0.000880858 0.003125436
2420 1-arachidonoyl-GPI* (20:4)* Lipid Lysophospholipid 34214 LC/MS Neg 100001654 5482 619.2889 HMDB61690 0.018488528 0.000907418 0.003209016
9 serine Amino Acid Glycine, Serine and Threonine Metabolism 1648 LC/MS Pos Early 503 1239 106.0499 5951 56-45-1 C00065 HMDB00187 -0.0176254 0.000925249 0.003261272
5187 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.0234 514186 0.017747638 0.000936491 0.003290041
2793 sphingomyelin (d18:1/18:1, d18:2/18:0) Lipid Sphingomyelins 37529 LC/MS Pos Late 100002106 2167 729.5905 6443882 108392-10-5 HMDB12101 0.017772656 0.000945294 0.00331008
2930 pregnen-diol disulfate* Lipid Pregnenolone Steroids 32562 LC/MS Neg 100001993 3868 238.0775 0.020418602 0.000959945 0.003350398
318 3-methylglutarylcarnitine (2) Amino Acid Leucine, Isoleucine and Valine Metabolism 46548 LC/MS Pos Early 100005850 2687 290.1598 128145 HMDB00552 0.018365599 0.000967449 0.003354662
161 4-hydroxyphenylpyruvate Amino Acid Tyrosine Metabolism 1669 LC/MS Neg 1141 1690 179.035 979 156-39-8 C01179 HMDB00707 -0.017648119 0.000964659 0.003354662
X - 12221 47911 LC/MS Neg 1467 203.9975 0.020137458 0.001023178 0.003536422
2009 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* Lipid Phosphatidylcholine (PC) 52470 LC/MS Pos Late 100008984 2160 732.5538 HMDB07969 0.017985009 0.001027436 0.003539683
5252 ectoine Xenobiotics Chemical 35651 LC/MS Pos Early 100001635 1980 143.0815 126041 96702-03-3 C06231 0.01769106 0.001086164 0.003729978
1931 N-palmitoylserine Lipid Endocannabinoid 57659 LC/MS Neg 100015640 5557 342.265 6453686 58725-46-5;474943-14-1 0.025272945 0.001093519 0.003743201
X - 21733 46902 LC/MS Neg 2716 248.0565 0.120741328 0.001120325 0.003822705
3995 bilirubin (E,E)* Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 32586 LC/MS Pos Late 100001950 1045 585.2708 5315454 0.018877234 0.001129505 0.003829559
X - 11849 46607 LC/MS Neg 3215 266.0179 0.017134433 0.001125958 0.003829559
2996 16a-hydroxy DHEA 3-sulfate Lipid Androgenic Steroids 38168 LC/MS Neg 100002126 4240 383.1534 0.019451186 0.001144817 0.003869191
151 N-acetyltyrosine Amino Acid Tyrosine Metabolism 32390 LC/MS Neg 100001104 1680 222.0772 68310 537-55-3 HMDB00866 0.021307667 0.001220871 0.004113217
X - 24699 53127 LC/MS Pos Early 2402 241.1544 0.018262339 0.001233766 0.004143592
48 4-hydroxyglutamate Amino Acid Glutamate Metabolism 40499 LC/MS Pos Early 100002544 1141 164.0554 439902 2485-33-8 C03079 HMDB01344 -0.017237436 0.001268036 0.004245338
2786 sphingomyelin (d17:1/14:0, d16:1/15:0)* Lipid Sphingomyelins 62152 LC/MS Pos Late 100020276 1950 661.5279 0.018859058 0.001283679 0.004284279
X - 12812 46986 LC/MS Neg 2435 208.0623 0.034069826 0.001296097 0.004312248
2489 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* Lipid Plasmalogen 52477 LC/MS Pos Late 100009005 2600 702.5432 HMDB11342 -0.016770943 0.001350669 0.004479858
2265 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) Lipid Phosphatidylinositol (PI) 52449 LC/MS Pos Late 100000616 3000 904.591 383907-33-3 HMDB09815 0.016943017 0.001368536 0.004525066
2782 lignoceroyl sphingomyelin (d18:1/24:0) Lipid Sphingomyelins 57330 LC/MS Pos Late 100006298 3437 815.7001 60037-60-7 0.01694879 0.001420099 0.004681067
71 N-acetyl-1-methylhistidine* Amino Acid Histidine Metabolism 43255 LC/MS Pos Early 100004299 2100 212.1028 193270 0.017318659 0.00143212 0.004706166
4042 3-hydroxyhippurate Xenobiotics Benzoate Metabolism 39600 LC/MS Neg 100002122 1687 194.0459 450268 1637-75-8 HMDB06116 0.017271439 0.001468813 0.00481194
2932 pregnenetriol disulfate* Lipid Pregnenolone Steroids 62921 LC/MS Neg 100021104 3504 246.0749 0.020580131 0.001479431 0.004831902
3081 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.2895 387316 6009-98-9 C05465 HMDB00951 -0.017574478 0.001615737 0.005260997
X - 21834 47011 LC/MS Neg 3720 229.0184 0.023383541 0.001653571 0.005367825
X - 11442 46443 LC/MS Neg 3890 331.1304 0.016330651 0.001689114 0.005466586
340 tiglyl carnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 35428 LC/MS Pos Early 100001597 2962 244.1543 22833596 64191-86-2 HMDB02366 0.016660249 0.001734746 0.005597308
X - 23659 49536 LC/MS Pos Early 2449 143.1177 0.018167731 0.001742925 0.00560676
X - 25420 62717 LC/MS Pos Early 1712.4 147.0222 0.01576623 0.001748278 0.005607088
236 tryptophan betaine Amino Acid Tryptophan Metabolism 37097 LC/MS Pos Early 100001743 2673 247.1441 442106 20671-76-5 C09213 HMDB61115 0.018907469 0.001781006 0.005694953
2913 pregnenolone sulfate Lipid Pregnenolone Steroids 38170 LC/MS Neg 100002129 5100 395.1898 105074 1247-64-9 HMDB00774 0.018350439 0.001798751 0.005734525
2802 sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)* Lipid Sphingomyelins 52435 LC/MS Pos Late 100008956 2845 799.6687 0.016622061 0.001815322 0.005770129
1592 propionylglycine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31932 LC/MS Neg 100001150 960 130.051 98681 21709-90-0 HMDB00783 0.017422918 0.001827031 0.005780678
X - 12462 46620 LC/MS Pos Early 1790 148.0427 0.017250074 0.001829466 0.005780678
X - 11530 46603 LC/MS Neg 4892 313.1196 0.016068009 0.001844134 0.005809838
484 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism 15681 LC/MS Pos Early 100000096 2320 146.0924 500 463-003;463-00-3 C01035 HMDB03464 0.016196198 0.001978144 0.006206769
3899 nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 594 LC/MS Pos Early 432 1942 123.0553 936 98-92-0 C00153 HMDB01406 -0.016245238 0.001981749 0.006206769
2726 ceramide (d16:1/24:1, d18:1/22:1)* Lipid Ceramides 57437 LC/MS Pos Late 100015727 3850 620.5976 0.018471698 0.001994845 0.006229516
X - 11372 46594 LC/MS Neg 5319 467.373 0.017544631 0.002004689 0.006242005
70 N-acetyl-3-methylhistidine* Amino Acid Histidine Metabolism 43256 LC/MS Pos Early 100002204 2056 212.103 193270 37841-04-6 0.034427069 0.002072064 0.006395852
2799 sphingomyelin (d18:2/21:0, d16:2/23:0)* Lipid Sphingomyelins 57480 LC/MS Pos Late 100015790 2330 771.6375 0.016173742 0.002068856 0.006395852
X - 21471 46516 LC/MS Neg 4039 295.112 -0.020618031 0.002066419 0.006395852
337 2-methylbutyrylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 45095 LC/MS Pos Early 100001509 3050 246.17 6426901 31023-25-3 HMDB00378 0.01511836 0.002117762 0.006511752
5292 succinimide Xenobiotics Chemical 41888 LC/MS Polar 100003696 2155 116.0353 11439 123-56-8 C07273 0.01673512 0.002121807 0.006511752
940 valylleucine Peptide Dipeptide 39994 LC/MS Pos Early 100003210 3138 231.1703 352039 22906-55-4 HMDB29131 -0.024108624 0.002162612 0.006617963
428 N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 33953 LC/MS Pos Early 100001266 2245 217.1295 67427 155-84-0 C02562 HMDB04620 0.015369451 0.002204061 0.006725534
2132 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) Lipid Phosphatidylethanolamine (PE) 19263 LC/MS Pos Late 1526 2509 718.5381 5283496 26662-94-2 HMDB05320 0.015423013 0.002239587 0.006814469
284 6-bromotryptophan Amino Acid Tryptophan Metabolism 62503 LC/MS Neg 100020414 3565 280.9931 -0.017469064 0.002250005 0.006826721
4106 methyl-4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 48429 LC/MS Neg 100006116 2873 230.9969 -0.015498647 0.002270569 0.006869597
X - 23641 49517 LC/MS Pos Late 910 288.2166 0.017621437 0.002335506 0.007046104
75 imidazole propionate Amino Acid Histidine Metabolism 40730 LC/MS Pos Early 100003434 2263 141.0659 70630 1074-59-5 HMDB02271 -0.017601069 0.002438982 0.007316947
2585 myristoyl-linoleoyl-glycerol (14:0/18:2) [1]* Lipid Diacylglycerol 57407 LC/MS Pos Late 100015683 2679 582.5092 0.025554101 0.002433342 0.007316947
69 N-acetylhistidine Amino Acid Histidine Metabolism 33946 LC/MS Pos Early 100001293 2065 198.0873 75619 39145-52-3 C02997 HMDB32055 -0.015528858 0.002450637 0.007331317
X - 11522 46914 LC/MS Neg 4760 313.1197 0.015818086 0.002490101 0.007428569
2723 ceramide (d18:1/17:0, d17:1/18:0)* Lipid Ceramides 57434 LC/MS Pos Late 100015737 3055 552.5351 0.018599629 0.002557249 0.007607639
5415 glycine conjugate of C10H12O2* Partially Characterized Molecules Partially Characterized Molecules 62145 LC/MS Neg 100020253 4005 220.0979 0.022216391 0.002581526 0.007658527
392 S-methylcysteine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 43378 LC/MS Pos Early 100002927 900 152.0376 82142 6853-87-8 HMDB29432 0.016200932 0.002618034 0.007731397
X - 11444 46460 LC/MS Neg 3972 541.2652 0.021444232 0.002620567 0.007731397
3101 deoxycholic acid glucuronide Lipid Secondary Bile Acid Metabolism 63610 LC/MS Neg 100020550 4800 567.3175 0.016770903 0.00264538 0.007771998
1114 xylose Carbohydrate Pentose Metabolism 15581 LC/MS Polar 826 1727 195.051 135191 609-06-3 C00181 HMDB00098 -0.018660612 0.002648883 0.007771998
388 alpha-ketobutyrate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 4968 LC/MS Polar 796 940 101.0244 58 600-18-0 C00109 HMDB00005 -0.018994689 0.00273745 0.008009854
478 5-methylthioadenosine (MTA) Amino Acid Polyamine Metabolism 1419 LC/MS Pos Early 212 2752 298.0968 439176 2457-80-9 C00170 HMDB01173 0.02048772 0.003112981 0.009083781
5303 4-hydroxychlorothalonil Xenobiotics Chemical 48441 LC/MS Neg 100006082 4427 244.9082 34217 28343-61-5 0.017968633 0.003156359 0.009185262
109 hydroxy-N6,N6,N6-trimethyllysine* Amino Acid Lysine Metabolism 62959 LC/MS Pos Early 100021123 2759 205.1547 0.015196338 0.003165597 0.009187114
2015 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) Lipid Phosphatidylcholine (PC) 42446 LC/MS Pos Late 1537 2160 758.5694 5287971 40811-94-7 HMDB07973 0.016005293 0.003191824 0.009238126
2626 oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]* Lipid Diacylglycerol 54961 LC/MS Pos Late 100010937 2990 660.5562 HMDB07228 0.01479926 0.003208861 0.009262334
557 gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid 33422 LC/MS Pos Early 100000491 2992 295.1289 111299 7432-24-8 HMDB00594 0.016481961 0.003239915 0.009326762
17 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 33939 LC/MS Neg 100001274 821.6 160.0615 152204 17093-74-2 HMDB62557 0.014823169 0.003259341 0.009357462
1738 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.1027 26613 88930-08-9 HMDB01954 -0.016496924 0.00330586 0.009465571
3941 ascorbic acid 3-sulfate* Cofactors and Vitamins Ascorbate and Aldarate Metabolism 63687 LC/MS Polar 100020409 2025 254.9815 11425365 -0.016001838 0.003360121 0.009569624
2592 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* Lipid Diacylglycerol 54942 LC/MS Pos Late 100010917 3695 612.5562 C13861 HMDB07102 0.015791868 0.003356341 0.009569624
421 citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 2132 LC/MS Pos Early 391 1520 176.103 9750 372-75-8 C00327 HMDB00904 0.014986402 0.003529858 0.010026298
1501 sebacate (C10-DC) Lipid Fatty Acid, Dicarboxylate 32398 LC/MS Neg 100001211 1788 201.1132 5192 111-20-6 C08277 HMDB00792 -0.017137206 0.003683296 0.010434376
854 prolylglycine Peptide Dipeptide 40703 LC/MS Pos Early 100003674 2136 173.0921 6426709 2578-57-6 HMDB11178 0.015364042 0.003769646 0.010650745
2973 cortisol Lipid Corticosteroids 1712 LC/MS Neg 356 4710 361.202 5754 50-23-7 C00735 HMDB00063 0.021321212 0.003823208 0.010773579
2951 5alpha-pregnan-diol disulfate Lipid Progestin Steroids 46172 LC/MS Neg 100002015 4310 239.0853 5127902 0.017327657 0.003914159 0.011000848
2975 cortisone Lipid Corticosteroids 1769 LC/MS Neg 273 4575 359.1864 222786 53-06-5 C00762 HMDB02802 0.030065929 0.003956288 0.011090066
2754 glycosyl ceramide (d16:1/24:1, d18:1/22:1)* Lipid Hexosylceramides (HCER) 57457 LC/MS Pos Late 100015730 3373 782.6505 0.016487882 0.004002416 0.011174423
4502 S-allylcysteine Xenobiotics Food Component/Plant 43239 LC/MS Pos Early 100004509 2690 162.0583 98280 21593-77-1 HMDB34323 0.015238475 0.004007307 0.011174423
468 spermidine Amino Acid Polyamine Metabolism 485 LC/MS Pos Early 50 3355 146.1652 1102 124-20-9 C00315 HMDB01257 -0.017095718 0.004064514 0.011304429
X - 12701 46962 LC/MS Neg 1050 319.0683 0.016761451 0.004107834 0.011395239
X - 21285 46294 LC/MS Neg 4500 365.1432 0.014671202 0.004173189 0.011546542
3093 glycochenodeoxycholate 3-sulfate Lipid Primary Bile Acid Metabolism 52974 LC/MS Neg 100006641 4820 263.6282 -0.015634895 0.004269456 0.011782375
2530 glycerol 3-phosphate Lipid Glycerolipid Metabolism 43847 LC/MS Pos Early 100000258 580 173.021 754 29849-82-9 C00093 HMDB00126 0.018428843 0.004310626 0.011865331
88 1-ribosyl-imidazoleacetate* Amino Acid Histidine Metabolism 61868 LC/MS Pos Early 100001668 2006 259.0925 5117448 29605-99-0 C05131 HMDB02331 0.017113063 0.004440284 0.012167532
46 N-acetylglutamine Amino Acid Glutamate Metabolism 33943 LC/MS Polar 100001253 2140 187.0724 182230 2490-97-3 C02716 HMDB06029 0.015373285 0.0044432 0.012167532
4299 N-acetylalliin Xenobiotics Food Component/Plant 45404 LC/MS Pos Early 100005367 1348 220.0638 0.018407795 0.004462468 0.01218315
X - 12740 46627 LC/MS Neg 2497 287.0233 0.019049178 0.004471718 0.01218315
1791 2R,3R-dihydroxybutyrate Lipid Fatty Acid, Dihydroxy 63109 LC/MS Polar 100002367 1543 119.035 759-06-8 HMDB00498 0.015401041 0.004597969 0.01246353
2576 diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* Lipid Diacylglycerol 54966 LC/MS Pos Late 100010940 2733 608.5249 0.015696284 0.004586968 0.01246353
4265 3-formylindole Xenobiotics Food Component/Plant 62863 LC/MS Pos Early 100020219 2736 146.06 10256 C08493 HMDB29737 0.014326688 0.004936025 0.013278776
1326 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.1078 379 124-07-2 C06423 HMDB00482 -0.019698791 0.004931913 0.013278776
391 S-methylcysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 39592 LC/MS Neg 100002749 880 134.0281 24417 1187-84-4 HMDB02108 0.015979427 0.004917976 0.013278776
30 N-acetylalanine Amino Acid Alanine and Aspartate Metabolism 1585 LC/MS Polar 1110 1564.8 130.051 88064 97-69-8 C02847 HMDB00766 0.014642218 0.004977069 0.013355553
4075 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46146 LC/MS Neg 100004111 2665 203.002 0.019325033 0.005009102 0.013407823
2304 2-palmitoyl-GPC* (16:0)* Lipid Lysophospholipid 35253 LC/MS Neg 100001562 6215 570.3413 15061532 HMDB61702 0.018366697 0.005206135 0.013900381
X - 16570 47013 LC/MS Neg 3765 198.1143 0.014066811 0.005309111 0.014139977
4704 N-methylpipecolate Xenobiotics Bacterial/Fungal 47101 LC/MS Pos Early 100005383 1932 144.1019 11286529 41447-17-0 0.013903372 0.005472634 0.014539237
5389 glucuronide of C12H22O4 (1)* Partially Characterized Molecules Partially Characterized Molecules 61874 LC/MS Neg 100019984 2590 405.1766 0.0162142 0.005533734 0.014665082
3971 gamma-tocopherol/beta-tocopherol Cofactors and Vitamins Tocopherol Metabolism 52473 LC/MS Pos Late 100008998 2384 416.3643 0.014354219 0.005610766 0.014832421
X - 12844 46633 LC/MS Neg 4185 539.2494 0.021375538 0.005828839 0.015370865
2624 stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]* Lipid Diacylglycerol 57449 LC/MS Pos Late 100010950 3522 662.5718 0.01482208 0.00584451 0.015374229
X - 17328 47818 LC/MS Pos Late 910 308.1851 0.026648742 0.005882968 0.01543737
553 gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid 18369 LC/MS Pos Early 1268 2991 261.1445 151023 2566-39-4 HMDB11171 0.013671275 0.005943562 0.015558148
2707 N-stearoyl-sphingadienine (d18:2/18:0)* Lipid Ceramides 57417 LC/MS Pos Late 100015632 2846 564.535 0.01726852 0.006163665 0.01609485
2785 sphingomyelin (d18:2/24:2)* Lipid Sphingomyelins 57479 LC/MS Pos Late 100015789 2215 809.6531 0.014515034 0.006218501 0.016198436
1674 docosapentaenoylcarnitine (C22:5n3)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57529 LC/MS Pos Late 100015851 1387 474.3578 0.017296449 0.006409963 0.016616116
1659 palmitoleoylcarnitine (C16:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 53223 LC/MS Pos Late 100009406 1357 398.3265 71464547 0.014770563 0.006403131 0.016616116
X - 12026 47905 LC/MS Neg 1652 180.0531 0.014486919 0.006809098 0.017608029
2792 sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0) Lipid Sphingomyelins 52615 LC/MS Pos Late 100008920 2312 717.5905 121999-64-2 0.015439627 0.006868682 0.017719209
54 beta-citrylglutamate Amino Acid Glutamate Metabolism 54923 LC/MS Neg 100003271 530 320.0623 72715786 73590-26-8 C20775 -0.016125945 0.00702757 0.017998668
X - 21339 46384 LC/MS Neg 5105 453.3226 0.019276239 0.007019591 0.017998668
X - 23780 49679 LC/MS Pos Early 2190 144.1017 0.016982197 0.007008356 0.017998668
5325 thioproline Xenobiotics Chemical 53231 LC/MS Pos Early 100009232 1250 134.027 93176 34592-47-4 0.014043048 0.007133556 0.018226405
1661 eicosenoylcarnitine (C20:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 57519 LC/MS Pos Late 100015838 1484 454.3891 0.014028644 0.007225019 0.018416038
73 trans-urocanate Amino Acid Histidine Metabolism 607 LC/MS Pos Early 537 2285 139.0502 736715 104-98-3 C00785 HMDB00301 -0.013952497 0.007466967 0.018987431
2625 oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]* Lipid Diacylglycerol 54960 LC/MS Pos Late 100010936 2907 660.5562 HMDB07228 0.013605676 0.007629443 0.019354503
2833 sphingosine Lipid Sphingosines 17747 LC/MS Pos Late 297 1393 300.2897 5353955 123-78-4 C00319 HMDB00252 -0.013817686 0.007682272 0.019442337
2594 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* Lipid Diacylglycerol 52634 LC/MS Pos Late 100009055 3197 610.5405 HMDB07103 0.01384749 0.007738552 0.019538471
1246 glucuronate Carbohydrate Aminosugar Metabolism 15443 LC/MS Polar 100000257 3233.3 193.0354 444791 207300-70-7 C00191 HMDB00127 0.01698542 0.008059066 0.020299723
2880 3beta-hydroxy-5-cholestenoate Lipid Sterol 54805 LC/MS Neg 100006370 5398 415.3218 165511 6561-58-6 C17333 0.015418103 0.008125506 0.02041892
550 gamma-glutamylglycine Peptide Gamma-glutamyl Amino Acid 33949 LC/MS Pos Early 100001294 1535 205.0819 165527 1948-29-4 HMDB11667 0.014487632 0.008396117 0.021049419
3851 cytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 514 LC/MS Pos Early 827 2124 244.0928 6175 65-46-3 C00475 HMDB00089 0.013764736 0.008487367 0.021228356
X - 21310 46354 LC/MS Neg 2235 233.9846 0.023329733 0.008534216 0.02129566
2008 1,2-dipalmitoyl-GPC (16:0/16:0) Lipid Phosphatidylcholine (PC) 19130 LC/MS Pos Late 100000657 2365 734.5694 452110 63-89-8 HMDB00564 0.015425984 0.008594426 0.021346155
5 dimethylglycine Amino Acid Glycine, Serine and Threonine Metabolism 5086 LC/MS Pos Early 806 1104 104.0706 673 1118-68-9 C01026 HMDB00092 -0.016045476 0.0085753 0.021346155
3105 taurodeoxycholic acid 3-sulfate Lipid Secondary Bile Acid Metabolism 62889 LC/MS Neg 100006644 4850 288.6195 0.014919921 0.008624387 0.02137087
3137 hyocholate Lipid Secondary Bile Acid Metabolism 34093 LC/MS Neg 100001279 5046 407.2803 92805 547-75-1 C17649 HMDB00760 -0.016476776 0.008659103 0.021407227
1655 undecenoylcarnitine (C11:1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 63613 LC/MS Pos Late 100021131 1069 328.2482 0.014051817 0.008724408 0.021518863
4085 4-acetylphenyl sulfate Xenobiotics Benzoate Metabolism 44620 LC/MS Neg 100000711 2375 215.002 4684006 0.014416026 0.008832255 0.021734674
362 isobutyrylglycine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 35437 LC/MS Neg 100001590 1420 144.0666 10855600 15926-18-8 HMDB00730 0.01452794 0.009069369 0.022266865
279 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 27672 LC/MS Neg 100000467 2222.2 212.0023 10258 2642-37-7 HMDB00682 0.024144744 0.009174872 0.022474228
5111 hydroquinone sulfate Xenobiotics Drug - Topical Agents 35322 LC/MS Neg 100001604 1395 188.9863 161220 123-31-9 C00530 HMDB02434 0.013203189 0.009236207 0.022521163
122 pipecolate Amino Acid Lysine Metabolism 1444 LC/MS Pos Early 1025 2200 130.0863 849 4043-87-2 C00408 HMDB00070 0.014799397 0.009222367 0.022521163
X - 17346 47824 LC/MS Pos Early 1637 255.097 0.013932375 0.009360487 0.022772209
5427 branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)* Partially Characterized Molecules Partially Characterized Molecules 63615 LC/MS Neg 100021666 4805 169.1234 -0.0136949 0.009485213 0.022970993
X - 18345 47342 LC/MS Neg 1400 245.1145 0.040238146 0.009473798 0.022970993
1644 arachidoylcarnitine (C20)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57513 LC/MS Pos Late 100015833 1512 456.4047 HMDB06460 0.013600313 0.009508629 0.022975602
2628 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* Lipid Diacylglycerol 54956 LC/MS Pos Late 100010923 2650 658.5405 HMDB07257 0.013189221 0.009594515 0.023078699
2803 sphingomyelin (d18:1/24:1, d18:2/24:0)* Lipid Sphingomyelins 47153 LC/MS Pos Late 100005986 3033 813.6844 94359-13-4 HMDB12107 0.014034373 0.009591016 0.023078699
2851 3-hydroxy-3-methylglutarate Lipid Mevalonate Metabolism 531 LC/MS Polar 112 2850 161.0456 1662 503-49-1 C03761 HMDB00355 -0.014359255 0.009725551 0.023341323
5307 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 48762 LC/MS Neg 100006374 1709 204.9812 0.013840958 0.009917159 0.023747816
2689 N-stearoyl-sphinganine (d18:0/18:0)* Lipid Dihydroceramides 1759 LC/MS Pos Late 922 3526 568.5663 5283573 2304-80-5 0.015150824 0.00995981 0.023796592
3074 taurocholate Lipid Primary Bile Acid Metabolism 18497 LC/MS Neg 1648 5150 514.2844 6675 145-42-6 C05122 HMDB00036 -0.014102852 0.010055463 0.023918117
X - 19141 46701 LC/MS Neg 3705 415.197 0.01341312 0.010039166 0.023918117
1194 mannose Carbohydrate Fructose, Mannose and Galactose Metabolism 48153 LC/MS Polar 803 2200 225.0616 18950 3458-28-4 C00159 HMDB00169 0.015373632 0.010122004 0.024022891
2787 sphingomyelin (d18:1/14:0, d16:1/16:0)* Lipid Sphingomyelins 42463 LC/MS Pos Late 100004328 1998 675.5436 11433862 HMDB12097 0.014864933 0.01019835 0.024150416
3738 allantoin Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1107 LC/MS Polar 1002 1672 157.0367 204 97-59-6 C02350 HMDB00462 0.0142268 0.010267642 0.024260712
2529 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.0401 753 56-81-5 C00116 HMDB00131 -0.013554828 0.010378106 0.024467586
X - 24849 54877 LC/MS Neg 4611 313.1193 0.013373563 0.010431451 0.024539184
X - 18901 46690 LC/MS Neg 3800 211.0247 0.015104464 0.010468351 0.024571866
X - 21607 46674 LC/MS Neg 4529 167.1079 -0.014763749 0.010830198 0.025365465
3130 tauroursodeoxycholate Lipid Secondary Bile Acid Metabolism 39378 LC/MS Neg 100002912 5025 498.2895 9848818 14605-22-2 HMDB00874 -0.020084781 0.011072487 0.025876184
34 N-carbamoylalanine Amino Acid Alanine and Aspartate Metabolism 52340 LC/MS Pos Early 100006369 950 133.0608 426409 77340-50-2 0.014858059 0.011559109 0.026954428
2877 7-HOCA Lipid Sterol 36776 LC/MS Neg 100001609 5288.1 429.301 3081085 115538-85-7 C17337 HMDB12458 0.01303238 0.012193373 0.028371508
2066 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) Lipid Phosphatidylcholine (PC) 52611 LC/MS Pos Late 100008916 2197 834.6013 59403-52-0 HMDB08057 0.013255317 0.012234911 0.028406272
5206 2-aminophenol sulfate Xenobiotics Chemical 43266 LC/MS Neg 100004322 1677 188.0023 181670 HMDB61116 0.013101151 0.012352602 0.028617308
X - 24812 54840 LC/MS Pos Early 2650 230.1386 0.015057211 0.01239284 0.028648384
X - 15728 46666 LC/MS Neg 3976 231.0334 0.013432387 0.01246248 0.028747145
2246 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* Lipid Phosphatidylinositol (PI) 52669 LC/MS Pos Late 100009066 3140 854.5753 HMDB09783 0.013678893 0.012508803 0.028791813
2010 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) Lipid Phosphatidylcholine (PC) 52616 LC/MS Pos Late 100008921 2653 762.6007 59403-51-9 HMDB07970 0.013339819 0.012776683 0.029345156
36 N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism 22185 LC/MS Neg 100000787 620.5 174.0408 65065 997-55-7;997-55-7 C01042 HMDB00812 -0.013780921 0.013068219 0.029950338
434 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43249 LC/MS Neg 100004523 858 173.0932 9920500 0.013499358 0.013510057 0.03089666
3726 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.0735 6021 58-63-9 C00294 HMDB00195 0.013819049 0.013581566 0.03099383
1385 docosapentaenoate (DPA; 22:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32504 LC/MS Neg 100001181 5571 329.2486 6441454 2234-74-4 C16513 HMDB06528 0.013138067 0.013899114 0.031650862
X - 24432 52662 LC/MS Pos Early 618 210.0606 -0.015027282 0.01448881 0.032923508
2780 behenoyl sphingomyelin (d18:1/22:0)* Lipid Sphingomyelins 48492 LC/MS Pos Late 100006294 3083 787.6688 HMDB12103 0.013582665 0.01477858 0.033510665
467 N-acetyl-isoputreanine Amino Acid Polyamine Metabolism 62309 LC/MS Pos Early 100020487 2305 203.139 -0.013325401 0.015295749 0.034609873
2627 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]* Lipid Diacylglycerol 54955 LC/MS Pos Late 100010922 2590 658.5405 HMDB07257 0.012527336 0.015875594 0.03584595
205 p-cresol glucuronide* Amino Acid Tyrosine Metabolism 48841 LC/MS Neg 100006191 2420 283.0823 154035 17680-99-8 HMDB11686 0.014238647 0.015995277 0.036039992
3752 adenine Nucleotide Purine Metabolism, Adenine containing 554 LC/MS Pos Early 880 2221 136.0618 190 73-24-5 C00147 HMDB00034 0.013671949 0.016535355 0.03717844
X - 24556 52877 LC/MS Neg 2318 283.1191 0.012972906 0.017145276 0.038468812
X - 12407 46615 LC/MS Neg 1873 204.9813 0.023748207 0.017342672 0.038830133
3953 delta-tocopherol Cofactors and Vitamins Tocopherol Metabolism 33418 LC/MS Pos Late 100001216 2259 402.3492 92094 119-13-1 C14151 HMDB02902 -0.019621892 0.017499925 0.039100252
1333 laurate (12:0) Lipid Medium Chain Fatty Acid 1645 LC/MS Neg 181 5300 199.1704 3893 143-07-7 C02679 HMDB00638 -0.012829781 0.018015586 0.040168363
X - 23997 52025 LC/MS Pos Early 1634 223.0745 0.019037585 0.018862718 0.041969548
56 carboxyethyl-GABA Amino Acid Glutamate Metabolism 40007 LC/MS Pos Early 100003260 2085 176.0917 2572 3/2/86 HMDB02201 -0.015000637 0.019024729 0.042242019
X - 21959 47205 LC/MS Neg 4652 329.2338 0.018318283 0.019152756 0.042438057
268 indolepropionate Amino Acid Tryptophan Metabolism 32405 LC/MS Neg 100001083 2795 188.0717 3744 830-96-6 HMDB02302 0.016990936 0.019238925 0.042540728
10 N-acetylserine Amino Acid Glycine, Serine and Threonine Metabolism 37076 LC/MS Polar 100001851 2000 146.0459 65249 97-14-3 HMDB02931 -0.012980968 0.019364902 0.042729599
X - 24243 52286 LC/MS Pos Early 1003 132.0655 -0.01255932 0.019404359 0.042729599
374 methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 18374 LC/MS Pos Early 100000039 1272 166.0533 158980 3226-65-1 C02989 HMDB02005 -0.011875174 0.019526249 0.042909535
2609 oleoyl-oleoyl-glycerol (18:1/18:1) [1]* Lipid Diacylglycerol 54945 LC/MS Pos Late 100010918 3571 638.5718 HMDB07218 0.012639572 0.019721122 0.043248785
1343 arachidate (20:0) Lipid Long Chain Saturated Fatty Acid 1118 LC/MS Neg 893 6240 311.2956 10467 506-30-9 C06425 HMDB02212 -0.013735878 0.020012071 0.04379691
X - 25371 62664 LC/MS Neg 1013.2 194.0457 0.013553188 0.0203814 0.044513978
2219 1-stearoyl-2-oleoyl-GPS (18:0/18:1) Lipid Phosphatidylserine (PS) 19265 LC/MS Pos Late 100000639 3000 790.5593 9547087 HMDB10163 -0.0124867 0.020572412 0.044671285
X - 11880 46608 LC/MS Neg 5341 537.4157 0.014345721 0.020562824 0.044671285
X - 15461 46283 LC/MS Pos Early 1624 160.0971 -0.013333134 0.020578907 0.044671285
X - 25343 62636 LC/MS Pos Early 1043.1 226.082 -0.012800486 0.020801673 0.045063259
3925 FAD Cofactors and Vitamins Riboflavin Metabolism 2134 LC/MS Neg 327 2425 784.1499 643975 146-14-5;84366-81-4 C00016 HMDB01248 -0.014407665 0.020861908 0.045102264
3127 glycoursodeoxycholate Lipid Secondary Bile Acid Metabolism 39379 LC/MS Neg 100002911 5033 448.3068 12310288 64480-66-6 HMDB00708 -0.012413562 0.021067928 0.045455651
X - 25271 62500 LC/MS Pos Early 1777 156.0767 0.012179571 0.021431514 0.046146889
2540 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52431 LC/MS Neg 100008952 6094 253.2173 HMDB11565 0.012213876 0.021535837 0.046278216
2545 1-linolenoylglycerol (18:3) Lipid Monoacylglycerol 34393 LC/MS Neg 100001435 6214 277.2173 53480978 124151-74-2 HMDB11569 0.013816089 0.021646552 0.046422725
2314 1-oleoyl-GPC (18:1) Lipid Lysophospholipid 48258 LC/MS Pos Late 100001272 1540 522.3554 16081932 19420-56-5 HMDB02815 0.012309342 0.021713867 0.046473767
3918 N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 40469 LC/MS Neg 100001468 1668 151.0513 69698 701-44-0 C05842 HMDB04193 0.012365376 0.022810214 0.048722618
1641 palmitoylcarnitine (C16) Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 44681 LC/MS Pos Late 100000776 1425 400.3421 461 6865-14-1 C02990 HMDB00222 0.012242278 0.023048698 0.049094682
X - 12007 46610 LC/MS Neg 1357 222.992 0.013676219 0.023076339 0.049094682
1642 margaroylcarnitine (C17)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57512 LC/MS Pos Late 100004054 1424 414.3578 106182-29-0 HMDB06210 0.012498364 0.02365973 0.050235769
X - 11852 46521 LC/MS Neg 3277.6 232.9949 0.013577689 0.023813995 0.050462989
1328 caprate (10:0) Lipid Medium Chain Fatty Acid 1642 LC/MS Neg 888 5090.7 171.1391 2969 334-48-5 C01571 HMDB00511 -0.013011708 0.023922952 0.050593491
1634 octanoylcarnitine (C8) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 33936 LC/MS Pos Late 100001247 950 288.2169 123701 3671-77-0 C02838 HMDB00791 0.012601902 0.024320475 0.051332544
X - 23639 49515 LC/MS Pos Early 1640 134.081 0.012026778 0.024850844 0.052348524
4113 p-cresol sulfate Xenobiotics Benzoate Metabolism 36103 LC/MS Neg 100001315 2890 187.0071 4615423 3233-57-7 HMDB11635 0.01874031 0.025240666 0.053065022
3073 glycocholate Lipid Primary Bile Acid Metabolism 18476 LC/MS Neg 342 5163 464.3018 10140 475-31-0;863-57-0 C01921 HMDB00138 -0.012132856 0.025373574 0.053239641
2497 1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1) Lipid Plasmalogen 52614 LC/MS Pos Late 100008919 2950 730.5745 144371-68-6 HMDB11375 -0.011718029 0.025848921 0.054130682
1635 nonanoylcarnitine (C9) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 61775 LC/MS Pos Late 100006620 1003 302.2326 HMDB13288 0.011811319 0.025912728 0.054158109
1269 N-acetylglucosaminylasparagine Carbohydrate Aminosugar Metabolism 48149 LC/MS Pos Early 1215 1212 336.1402 123826 2776-93-4 C04540 HMDB00489 -0.011970372 0.026088117 0.054418182
2798 sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)* Lipid Sphingomyelins 52495 LC/MS Pos Late 100009025 2793 773.6531 0.012357325 0.026194193 0.054532941
2593 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* Lipid Diacylglycerol 52633 LC/MS Pos Late 100009052 3080 610.5405 9543695 HMDB07103 0.011353122 0.027417975 0.056969645
1637 decanoylcarnitine (C10) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 33941 LC/MS Pos Late 100001251 1130 316.2482 10245190 1492-27-9 HMDB00651 0.011764098 0.027478161 0.056983836
3728 xanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3147 LC/MS Polar 1004 2023 151.0262 1188 69-89-6 C00385 HMDB00292 -0.011215442 0.02761199 0.057150397
1496 suberate (C8-DC) Lipid Fatty Acid, Dicarboxylate 15730 LC/MS Polar 100000016 2577.6 173.0819 10457 505-48-6 C08278 HMDB00893 -0.012032011 0.027947999 0.057733971
X - 24475 52792 LC/MS Pos Early 1258 146.0811 -0.011593005 0.028367627 0.058487695
1494 heptenedioate (C7:1-DC)* Lipid Fatty Acid, Dicarboxylate 61866 LC/MS Polar 100019981 2816 157.0506 0.011740329 0.028957102 0.059588026
361 isobutyrylcarnitine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 33441 LC/MS Pos Early 100001055 2810 232.1543 168379 25518-49-4 HMDB00736 0.011145209 0.029518515 0.060626488
139 phenyllactate (PLA) Amino Acid Phenylalanine Metabolism 22130 LC/MS Neg 100000774 2208 165.0557 3848 828-01-3 C05607 HMDB00779 0.013916613 0.029958511 0.061412073
2347 1-lignoceroyl-GPC (24:0) Lipid Lysophospholipid 49617 LC/MS Pos Late 100002873 1907 608.465 325171-59-3 HMDB10405 0.014265636 0.030245177 0.061880937
475 spermine Amino Acid Polyamine Metabolism 603 LC/MS Pos Early 507 3350 203.223 1103 71-44-3 C00750 HMDB01256 -0.015868913 0.030859703 0.063017519
5394 glucuronide of C14H26O4 (1)* Partially Characterized Molecules Partially Characterized Molecules 61876 LC/MS Neg 100019986 3200 433.2079 0.014192252 0.031142558 0.063387927
248 xanthurenate Amino Acid Tryptophan Metabolism 15679 LC/MS Neg 100000015 1476 204.0302 5699 59-007 C02470 HMDB00881 0.011714597 0.031159795 0.063387927
16 threonine Amino Acid Glycine, Serine and Threonine Metabolism 1284 LC/MS Pos Early 564 1514 120.0655 6288 72-19-5 C00188 HMDB00167 0.010976088 0.031295428 0.063542808
2794 sphingomyelin (d18:1/19:0, d19:1/18:0)* Lipid Sphingomyelins 57475 LC/MS Pos Late 100015787 2330 745.6218 0.012392913 0.031477017 0.063790236
1762 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.2283 43013 -0.011529822 0.031901349 0.064405748
2612 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] Lipid Diacylglycerol 46798 LC/MS Pos Late 100002989 3115 636.5562 106292-55-1 HMDB07219 0.010788932 0.031884961 0.064405748
X - 12544 46510 LC/MS Neg 3166.9 209.0822 0.017450798 0.033163166 0.066826908
2775 sphingomyelin (d18:0/18:0, d19:0/17:0)* Lipid Dihydrosphingomyelins 57473 LC/MS Pos Late 100009027 2362 733.6218 HMDB12087 0.01093981 0.033813694 0.068009464
X - 12714 46318 LC/MS Neg 1617 303.0726 0.011197824 0.034285486 0.068828758
5184 sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 1118 14808-79-8 C00059 HMDB01448 0.011056511 0.034822599 0.069775864
463 N-acetylputrescine Amino Acid Polyamine Metabolism 37496 LC/MS Pos Early 192 2230 131.1179 122356 18233-70-0 C02714 HMDB02064 -0.012255301 0.034918291 0.069836582
1902 arachidonoyl ethanolamide Lipid Endocannabinoid 32463 LC/MS Pos Late 1488 1535 348.2897 5281969 94421-68-8 C11695 HMDB04080 0.011105054 0.035846704 0.071559401
1992 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) Lipid Phosphatidylcholine (PC) 19258 LC/MS Pos Late 100000672 2147 706.5381 129657 69525-80-0 HMDB07869 0.011209572 0.036931035 0.073449433
3928 pantothenate (Vitamin B5) Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Neg 1024 1498.7 218.1034 6613 137-08-6 C00864 HMDB00210 -0.011789075 0.036887993 0.073449433
273 indole-3-carboxylate Amino Acid Tryptophan Metabolism 38116 LC/MS Neg 100002185 1710 160.0404 69867 771-50-6 C19837 HMDB03320 0.012423846 0.037238601 0.073923468
2796 sphingomyelin (d18:1/20:1, d18:2/20:0)* Lipid Sphingomyelins 48491 LC/MS Pos Late 100006292 2383 757.6218 222403-67-0 0.010725237 0.037610725 0.074523663
3993 heme Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 41754 LC/MS Pos Late 100001386 1124 616.1762 26945 14875-96-8 C00032 HMDB03178 -0.0124786 0.037844148 0.074847316
X - 21796 46972 LC/MS Neg 1625 138.0566 -0.012088353 0.038200224 0.075411902
222 thyroxine Amino Acid Tyrosine Metabolism 2761 LC/MS Neg 1094 4808 775.6794 5819 51-48-9 C01829 HMDB01918 -0.010751022 0.038670409 0.076199256
X - 25520 62964 LC/MS Pos Early 1332.6 160.0969 0.011522362 0.038814417 0.076342168
1392 linolenate (18:3n3 or 3n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280934 C06426 HMDB03073 -0.01066405 0.039599218 0.077742582
265 indoleacetate Amino Acid Tryptophan Metabolism 27513 LC/MS Neg 100001034 2200 174.0561 802 6505-45-9 C00954 HMDB00197 0.011544487 0.040262491 0.078899707
4089 4-ethylphenyl sulfate Xenobiotics Benzoate Metabolism 36099 LC/MS Neg 100001756 3580 201.0227 123-07-9 C13637 HMDB62551 0.010968355 0.040366808 0.078959251
X - 11478 46602 LC/MS Neg 4285 165.0921 -0.010499778 0.040466976 0.079010477
3927 pantoate Cofactors and Vitamins Pantothenate and CoA Metabolism 63061 LC/MS Neg 100002613 1143 147.0663 439251 470-29-1 C00522 0.012814062 0.041268732 0.080428842
4603 3,4-methyleneheptanoate Xenobiotics Food Component/Plant 53026 LC/MS Neg 100006651 3807 141.0921 -0.011609742 0.042001943 0.081708697
491 cysteine-glutathione disulfide Amino Acid Glutathione Metabolism 35159 LC/MS Pos Early 100001437 2465 427.0952 4247235 13081-14-6 HMDB00656 -0.012304473 0.042186217 0.081917964
1508 dodecenedioate (C12:1-DC)* Lipid Fatty Acid, Dicarboxylate 61864 LC/MS Neg 100019972 2700 227.1289 -0.011415966 0.042425823 0.082084745
1643 stearoylcarnitine (C18) Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 34409 LC/MS Pos Late 100001391 1485 428.3734 6426855 18822-91-8 HMDB00848 0.010430056 0.042397549 0.082084745
5300 4-methylbenzenesulfonate Xenobiotics Chemical 43592 LC/MS Neg 100002390 2350 171.0121 6101 104-15-4 C06677 0.011292682 0.04255264 0.082181228
1678 adipoylcarnitine (C6-DC) Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 52988 LC/MS Pos Early 100006614 2570 290.1598 71296139 HMDB61677 -0.01280168 0.042656533 0.082233173
2801 sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)* Lipid Sphingomyelins 57477 LC/MS Pos Late 100006296 2209 783.6375 0.01169474 0.043810854 0.084306293
2718 N-palmitoyl-heptadecasphingosine (d17:1/16:0)* Lipid Ceramides 57430 LC/MS Pos Late 100015731 2645 524.5037 0.011372363 0.04421288 0.0849269
292 1-carboxyethylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 62559 LC/MS Neg 100020425 2663 202.1085 0.010981978 0.044602416 0.085521329
2610 oleoyl-oleoyl-glycerol (18:1/18:1) [2]* Lipid Diacylglycerol 54946 LC/MS Pos Late 100010919 3695 638.5718 HMDB07218 0.010186866 0.044844304 0.085831033
2163 1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)* Lipid Phosphatidylethanolamine (PE) 55041 LC/MS Pos Late 100009219 2200 766.5381 HMDB09069 0.010675815 0.045009421 0.085839396
4018 carotene diol (3) Cofactors and Vitamins Vitamin A Metabolism 57637 LC/MS Pos Late 100015968 1948 568.4279 0.010643037 0.044983955 0.085839396
2706 N-palmitoyl-sphingadienine (d18:2/16:0)* Lipid Ceramides 57416 LC/MS Pos Late 100015609 2490 536.5037 0.011176281 0.045172934 0.085997671
4577 eugenol sulfate Xenobiotics Food Component/Plant 48715 LC/MS Neg 100006171 3782 243.0333 180632 95480-60-7 0.01133105 0.04529193 0.086070785
5416 glycine conjugate of C10H14O2 (1)* Partially Characterized Molecules Partially Characterized Molecules 62146 LC/MS Neg 100020254 4335 222.1136 0.011054071 0.045454593 0.086226475
5345 3,5-dichloro-2,6-dihydroxybenzoic acid Xenobiotics Chemical 63589 LC/MS Polar 100021324 693 220.9414 0.013656046 0.045880401 0.086879908
1396 arachidonate (20:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1110 LC/MS Neg 229 5535 303.233 444899 506-32-1 C00219 HMDB01043 0.010741086 0.046543878 0.087980286
X - 13007 47203 LC/MS Neg 4597 329.2338 -0.013378324 0.046769809 0.088251158
3080 glycochenodeoxycholate Lipid Primary Bile Acid Metabolism 32346 LC/MS Pos Late 1628 1270 450.3214 12544 16564-43-5 C05466 HMDB00637 -0.010911374 0.047373698 0.089232997
X - 13507 47439 LC/MS Pos Early 2520 158.0925 0.011312029 0.047883759 0.090034955
352 valine Amino Acid Leucine, Isoleucine and Valine Metabolism 1649 LC/MS Pos Early 566 2479 118.0863 6287 72-18-4 C00183 HMDB00883 0.010307177 0.048238031 0.090440647
X - 25433 62749 LC/MS Neg 4046 287.6116 -0.010438617 0.048268885 0.090440647
1788 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 38399 LC/MS Neg 179 5180 313.2384 9966640 263399-34-4 C14828 HMDB04704 -0.011253457 0.048609156 0.090918701
1689 (S)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 52984 LC/MS Pos Early 100009271 2340 248.1493 HMDB13127 -0.01049601 0.048968217 0.091430167
X - 24736 53172 LC/MS Pos Early 2821 189.1345 0.014022597 0.049873936 0.09295875
1908 N-stearoyltaurine Lipid Endocannabinoid 39730 LC/MS Neg 100003240 5782 390.2684 168274 63155-80-6 0.023558766 0.050203193 0.093409426
1510 tridecenedioate (C13:1-DC)* Lipid Fatty Acid, Dicarboxylate 62919 LC/MS Neg 100002199 3051 241.1445 0.010875815 0.050386622 0.093587673
2752 glycosyl ceramide (d18:1/20:0, d16:1/22:0)* Lipid Hexosylceramides (HCER) 57595 LC/MS Pos Late 100015882 3414 756.6348 0.010704589 0.051021161 0.094601735
371 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.0387 439750 4289-98-9 C03145 HMDB01015 0.010798705 0.051604971 0.095518386
2725 ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* Lipid Ceramides 57440 LC/MS Pos Late 100015755 3920 594.582 0.010220046 0.053875982 0.099549393
2413 1-oleoyl-GPI (18:1) Lipid Lysophospholipid 36602 LC/MS Neg 100001777 5599 597.3045 0.01125764 0.054413388 0.100368736
2149 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* Lipid Phosphatidylethanolamine (PE) 52446 LC/MS Pos Late 100008976 2522 744.5538 9546749 HMDB08994 0.009746701 0.055177608 0.101602905
2613 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] Lipid Diacylglycerol 46799 LC/MS Pos Late 100002990 3223 636.5562 104346-53-4 HMDB07219 0.009651003 0.055544234 0.102101966
1934 myo-inositol Lipid Inositol Metabolism 1124 LC/MS Polar 363 3506.3 225.0616 892 87-89-8 C00137 HMDB00211 -0.010753153 0.055816546 0.102250551
128 N,N,N-trimethyl-5-aminovalerate Amino Acid Lysine Metabolism 57687 LC/MS Pos Early 100015962 2186 160.1332 -0.010345285 0.055796654 0.102250551
4016 carotene diol (1) Cofactors and Vitamins Vitamin A Metabolism 57635 LC/MS Pos Late 100015966 1720 568.4276 0.009918064 0.055981958 0.102377964
1734 2-hydroxynervonate* Lipid Fatty Acid, Monohydroxy 61698 LC/MS Neg 100015638 6345 381.3374 5312783 -0.011696601 0.056103418 0.102424702
1124 arabitol/xylitol Carbohydrate Pentose Metabolism 48885 LC/MS Polar 100006430 1932.4 151.0612 6912 C01904 0.011276592 0.056418523 0.102824203
X - 17690 46710 LC/MS Neg 2904 245.0486 0.009697151 0.056838407 0.10341298
4371 erythritol Xenobiotics Food Component/Plant 20699 LC/MS Polar 100000846 1491 167.0561 222285 149-32-6 C00503 HMDB02994 0.016309818 0.057168808 0.103837222
1639 myristoylcarnitine (C14) Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 33952 LC/MS Pos Late 100001270 1350 372.3108 6426854 18822-89-4 HMDB05066 0.01052789 0.060111388 0.108996541
3957 gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism 44876 LC/MS Neg 100002094 3843 263.1289 133098 178167-75-4 HMDB01931 -0.010832013 0.061556381 0.111427483
2773 palmitoyl dihydrosphingomyelin (d18:0/16:0)* Lipid Dihydrosphingomyelins 52434 LC/MS Pos Late 100008954 2290 705.5905 9939965 0.010173438 0.062072435 0.112171508
2917 17alpha-hydroxypregnenolone 3-sulfate Lipid Pregnenolone Steroids 37482 LC/MS Neg 100002128 4800 411.1847 152971 28901-70-4 HMDB00416 0.01302951 0.062985793 0.113540419
X - 22775 48080 LC/MS Neg 2980 154.9908 0.010233634 0.063042573 0.113540419
X - 24549 52870 LC/MS Neg 2610 202.0511 -0.01030251 0.063497173 0.114166635
2778 hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH)) Lipid Sphingomyelins 62851 LC/MS Pos Late 100021000 2056 719.5698 -0.010581295 0.064518543 0.115808074
3836 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 1412 LC/MS Neg 536 1586 111.02 13712 951-78-0 C00526 HMDB00012 0.015348006 0.065062406 0.116588339
2401 1-palmitoyl-GPG (16:0)* Lipid Lysophospholipid 45970 LC/MS Neg 100005717 5570 483.2728 3300276 0.010033103 0.065268067 0.116760964
2 N-acetylglycine Amino Acid Glycine, Serine and Threonine Metabolism 27710 LC/MS Pos Early 100001006 826 118.0499 10972 543-24-8 HMDB00532 0.010797613 0.066299622 0.118408021
3940 ascorbic acid 2-sulfate Cofactors and Vitamins Ascorbate and Aldarate Metabolism 63590 LC/MS Polar 100009329 3042 254.9816 86484 -0.009570902 0.068678519 0.12245185
1693 3-hydroxydecanoylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 63358 LC/MS Pos Late 100021141 961 332.2432 HMDB61636 0.010239903 0.068849912 0.122552844
2795 sphingomyelin (d18:1/20:0, d16:1/22:0)* Lipid Sphingomyelins 48490 LC/MS Pos Late 100006290 2685 759.6375 HMDB12102 0.010382327 0.069105404 0.122802947
1134 ribulonate/xylulonate/lyxonate* Carbohydrate Pentose Metabolism 61858 LC/MS Polar 100019968 2350 165.0405 -0.009643873 0.070367936 0.124838797
X - 24748 53267 LC/MS Neg 4596 321.1469 -0.011137574 0.071037214 0.125817156
X - 12707 47929 LC/MS Neg 1196 249.0077 0.009404705 0.071333285 0.126132365
4572 pyrraline Xenobiotics Food Component/Plant 48428 LC/MS Pos Early 100001767 2750 255.1339 122228 74509-14-1 HMDB33143 0.010004002 0.071760418 0.126677894
2623 stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]* Lipid Diacylglycerol 57450 LC/MS Pos Late 100010949 3404 662.5718 0.01181993 0.071970284 0.126838719
1740 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 22053 LC/MS Neg 100000997 4634.7 187.134 26612 5561-87-5 HMDB02203 -0.009456988 0.072138625 0.126893842
1673 adrenoylcarnitine (C22:4)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57528 LC/MS Pos Late 100015850 1415 476.3734 0.008986879 0.072239191 0.126893842
2134 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) Lipid Phosphatidylethanolamine (PE) 42449 LC/MS Pos Late 100001870 2275 716.5225 9546747 HMDB05322 0.009297429 0.072555914 0.127240914
X - 15486 46266 LC/MS Neg 3629 269.1509 0.009928385 0.073748512 0.129120345
1638 laurylcarnitine (C12) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 34534 LC/MS Pos Late 100001392 1235 344.2795 10427569 25518-54-1 HMDB02250 0.009684435 0.075188256 0.131425626
4127 3-(3-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 35635 LC/MS Neg 100001624 1980 165.0557 91 621-54-5 C11457 HMDB00375 0.010140613 0.075683107 0.131912779
X - 21742 46911 LC/MS Neg 4170 204.0819 -0.01005364 0.075713983 0.131912779
303 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35107 LC/MS Neg 100001452 1950 158.0823 546304 16284-60-9 HMDB00678 0.012223299 0.076317606 0.132747888
173 4-methoxyphenol sulfate Amino Acid Tyrosine Metabolism 48457 LC/MS Neg 100006262 2412 203.002 3233-60-1 -0.009078753 0.076965137 0.13365653
418 3-amino-2-piperidone Amino Acid Urea cycle; Arginine and Proline Metabolism 62853 LC/MS Pos Early 100020361 2065 115.0866 5200225 1892-22-4 HMDB00323 0.009060137 0.079561098 0.137836051
2700 N-stearoyl-sphingosine (d18:1/18:0)* Lipid Ceramides 54979 LC/MS Pos Late 1547 3392 566.5507 5283565 104404-17-3 HMDB04950 0.009843875 0.079630003 0.137836051
2835 sphingosine 1-phosphate Lipid Sphingosines 34445 LC/MS Pos Late 100000626 1375 380.256 5283560 26993-30-6 C06124 HMDB00277 -0.008961793 0.080550894 0.139204457
2501 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* Lipid Plasmalogen 52689 LC/MS Pos Late 100009014 2154 766.5745 HMDB11220 0.009381447 0.082654431 0.142608938
X - 12822 46997 LC/MS Neg 2790 389.0928 0.009616774 0.082805624 0.142639365
5316 ethylparaben sulfate Xenobiotics Chemical 48463 LC/MS Neg 100006271 3445 245.0125 162338-11-6 0.027816799 0.083209605 0.143104441
4091 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism 36098 LC/MS Neg 100001755 3320 199.0071 6426766 2628-17-3 C05627 HMDB62775 0.009026543 0.083944371 0.144135994
2781 tricosanoyl sphingomyelin (d18:1/23:0)* Lipid Sphingomyelins 52436 LC/MS Pos Late 100008955 3200 801.6844 HMDB12105 0.00965945 0.084732246 0.145255279
1894 oleoyl ethanolamide Lipid Endocannabinoid 38102 LC/MS Pos Late 1137 1661 326.3054 5283454 11-58-0;111-58-0 HMDB02088 0.010086872 0.085899864 0.147020921
339 2-methylbutyrylglycine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 31928 LC/MS Pos Early 100001155 2000 160.0968 193872 52320-67-9 HMDB00339 0.014102727 0.086548 0.147893223
X - 18899 47670 LC/MS Neg 3730 337.1427 -0.009315512 0.087019349 0.148461125
3822 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 33442 LC/MS Neg 821 1100 243.0623 15047 1445-07-4 C02067 HMDB00767 0.009246547 0.088078498 0.150028446
X - 22519 47783 LC/MS Pos Early 3490 304.2113 0.009701719 0.089542642 0.152279524
5346 3-bromo-5-chloro-2,6-dihydroxybenzoic acid* Xenobiotics Chemical 63681 LC/MS Neg 100021707 4505 264.8909 0.011712628 0.091171492 0.154803105
X - 25797 63567 LC/MS Pos Early 3024 383.0387 0.010915601 0.092707541 0.157161356
1479 glutarate (C5-DC) Lipid Fatty Acid, Dicarboxylate 396 LC/MS Polar 339 2900 131.035 743 110-94-1 C00489 HMDB00661 -0.008534488 0.095092841 0.160949532
5421 pentose acid* Partially Characterized Molecules Partially Characterized Molecules 63264 LC/MS Polar 100021467 2180 165.0405 0.009021743 0.096248167 0.162647219
394 cysteine s-sulfate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 22176 LC/MS Neg 100000808 640.9 199.9693 115015 1637-71-4 C05824 HMDB00731 -0.008592644 0.096446277 0.162724524
2248 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) Lipid Phosphatidylinositol (PI) 52450 LC/MS Pos Late 1528 2730 852.5597 HMDB09784 0.010525456 0.097080742 0.163438237
35 aspartate Amino Acid Alanine and Aspartate Metabolism 443 LC/MS Pos Early 234 1165 134.0448 5960 56-84-8 C00049 HMDB00191 -0.008813121 0.097175356 0.163438237
2146 1-stearoyl-2-oleoyl-GPE (18:0/18:1) Lipid Phosphatidylethanolamine (PE) 42448 LC/MS Pos Late 100001856 2858 746.5694 HMDB08993 0.008317864 0.099047443 0.166324952
288 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.0979 70912 1188-21-2 C02710 HMDB11756 0.009027388 0.100267241 0.168108969
563 gamma-glutamylcitrulline* Peptide Gamma-glutamyl Amino Acid 62104 LC/MS Pos Early 100020241 1644 305.1456 0.009851921 0.101033686 0.169017876
3148 taurocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32807 LC/MS Neg 100001990 4750 279.6142 -0.009704601 0.101125864 0.169017876
X - 24686 53114 LC/MS Pos Early 1876 224.1126 0.009295571 0.103585932 0.172859025
3911 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 27665 LC/MS Pos Early 55 1940 137.0709 10129985 1005-24-9 C02918 HMDB00699 0.009081888 0.103946917 0.173190807
2365 2-stearoyl-GPE (18:0)* Lipid Lysophospholipid 41220 LC/MS Neg 100003901 6350 480.3096 HMDB11129 0.009004633 0.105035387 0.174731766
3733 N1-methylinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 48351 LC/MS Pos Early 100001409 1430 283.1037 65095 20245-33-4 HMDB02721 0.010027543 0.105506689 0.175242836
370 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.0543 448580 65-82-7 C02712 HMDB11745 -0.010454656 0.107362238 0.178047936
X - 12411 46616 LC/MS Neg 1037 195.0335 0.008513098 0.108195946 0.179152357
X - 24435 52665 LC/MS Neg 6625 465.3037 0.008808584 0.109222323 0.18057189
X - 22776 48081 LC/MS Neg 3615 252.0441 -0.009239169 0.109421928 0.180622285
3810 orotidine Nucleotide Pyrimidine Metabolism, Orotate containing 35172 LC/MS Polar 100001416 2250 287.0521 92751 314-50-1 HMDB00788 -0.009666015 0.11038229 0.181926368
473 (N(1) + N(8))-acetylspermidine Amino Acid Polyamine Metabolism 57814 LC/MS Pos Early 100016038 3080 188.1757 -0.008507419 0.111243704 0.183063599
3841 N-acetyl-beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 37432 LC/MS Neg 100002102 773 130.051 76406 3025-95-4 C01073 -0.008049396 0.111723734 0.183291178
4034 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.0459 6723 82-82-6 C00847 HMDB00017 0.010102643 0.11172524 0.183291178
2559 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 32506 LC/MS Neg 100000987 6250 279.2329 5365676 3443-82-1 HMDB11538 0.008258284 0.112490838 0.183798276
1668 arachidonoylcarnitine (C20:4) Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57518 LC/MS Pos Late 100015837 1353 448.3422 0.008221459 0.112495408 0.183798276
276 indoleacetoylcarnitine* Amino Acid Tryptophan Metabolism 62279 LC/MS Pos Early 100020479 3114 319.1652 0.00769888 0.11255063 0.183798276
3844 3-(3-amino-3-carboxypropyl)uridine* Nucleotide Pyrimidine Metabolism, Uracil containing 62924 LC/MS Neg 100001426 1369 344.1099 171198 52745-94-5 0.009808745 0.113608659 0.185242821
1357 oleate/vaccenate (18:1) Lipid Long Chain Monounsaturated Fatty Acid 52285 LC/MS Neg 100008930 5655 281.2486 -0.008070926 0.114467943 0.186088753
X - 21342 46387 LC/MS Neg 5149 385.1664 0.009775659 0.114475946 0.186088753
775 leucylalanine Peptide Dipeptide 40010 LC/MS Pos Early 100003179 2801 203.139 259321 7298-84-2 HMDB28922 0.009095734 0.114957063 0.186586844
2522 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysoplasmalogen 39270 LC/MS Pos Late 100003000 1558 438.2979 0.009081162 0.115887295 0.187811277
3895 quinolinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1899 LC/MS Pos Early 182 845 168.0291 1066 89-00-9 C03722 HMDB00232 -0.009275649 0.116168603 0.187981922
559 gamma-glutamyltryptophan Peptide Gamma-glutamyl Amino Acid 33947 LC/MS Neg 100001295 1960 332.1252 3989307 66471-20-3 HMDB29160 0.008184861 0.116451569 0.188154728
3808 orotate Nucleotide Pyrimidine Metabolism, Orotate containing 1505 LC/MS Polar 445 1638.1 155.0098 967 50887-69-9 C00295 HMDB00226 0.009153407 0.118618864 0.191366989
496 cys-gly, oxidized Amino Acid Glutathione Metabolism 18368 LC/MS Pos Early 1224 2947 355.0741 333293 7729-20-6 0.008304963 0.12019662 0.193043628
3795 N2,N2-dimethylguanosine Nucleotide Purine Metabolism, Guanine containing 35137 LC/MS Pos Early 100001412 2210 312.1303 92919 2140-67-2 HMDB04824 0.009439373 0.120200387 0.193043628
2777 palmitoyl sphingomyelin (d18:1/16:0) Lipid Sphingomyelins 37506 LC/MS Pos Late 100002107 2168 703.5749 9939941 6254-89-3 0.008920901 0.120005141 0.193043628
2617 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* Lipid Diacylglycerol 54968 LC/MS Pos Late 100010941 2720 634.5405 HMDB07248 0.008355553 0.120382057 0.193045101
X - 17325 47815 LC/MS Pos Early 2700 186.1124 0.032681488 0.1230463 0.197021663
1737 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 53230 LC/MS Neg 100006367 1725 131.0714 151492 10191-24-9 -0.008039094 0.123604659 0.197619425
44 alpha-ketoglutaramate* Amino Acid Glutamate Metabolism 62101 LC/MS Polar 100002397 1916 144.0302 18465-19-5 0.009068491 0.125615196 0.200453926
2765 lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)* Lipid Lactosylceramides (LCER) 57370 LC/MS Pos Late 100015620 3778 972.7346 0.008696526 0.125752931 0.200453926
2084 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)* Lipid Phosphatidylcholine (PC) 52697 LC/MS Pos Late 100009130 2011 832.5851 HMDB08123 0.008120241 0.127452856 0.202860879
2317 1-linoleoyl-GPC (18:2) Lipid Lysophospholipid 34419 LC/MS Pos Late 100001395 1465 520.3398 11988421 C04100 HMDB10386 0.008259115 0.130565149 0.207505326
1645 behenoylcarnitine (C22)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57514 LC/MS Pos Late 100015832 1561 484.436 -0.008846901 0.131105591 0.208054638
1742 3-hydroxysebacate Lipid Fatty Acid, Monohydroxy 31943 LC/MS Polar 100001145 2411 217.1081 3017884 73141-46-5 HMDB00350 -0.008678446 0.132722142 0.210307488
2319 1-linolenoyl-GPC (18:3)* Lipid Lysophospholipid 45951 LC/MS Pos Late 100005350 1410 518.3241 HMDB10388 0.008357659 0.13336587 0.210793067
2250 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* Lipid Phosphatidylinositol (PI) 52467 LC/MS Pos Late 100008993 2567 876.5597 HMDB09789 0.007939156 0.133423327 0.210793067
5262 iminodiacetate (IDA) Xenobiotics Chemical 21025 LC/MS Pos Early 100000900 830 134.0448 8897 142-73-4 C19911 HMDB11753 -0.008328798 0.1339199 0.211265071
1777 9-hydroxystearate Lipid Fatty Acid, Monohydroxy 47120 LC/MS Neg 100005834 5384 299.2592 9570127 25498-28-6 HMDB61661 -0.007576138 0.134387564 0.211690145
353 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.0823 66789 96-81-1 HMDB11757 0.008505341 0.13586686 0.213705164
4519 stachydrine Xenobiotics Food Component/Plant 34384 LC/MS Pos Early 100001296 1440 144.1019 115244 4136-37-2 C10172 HMDB04827 0.007496859 0.137606707 0.216123476
X - 17335 47820 LC/MS Pos Late 1052 248.1676 0.008574226 0.14044956 0.220264508
28 alanine Amino Acid Alanine and Aspartate Metabolism 1126 LC/MS Pos Early 811 1700 90.055 5950 56-41-7 C00041 HMDB00161 0.007959444 0.140839636 0.220552391
2891 beta-sitosterol Lipid Sterol 27414 LC/MS Pos Late 100001033 3054 397.3829 222284 83-46-5 C01753 HMDB00852 -0.009737823 0.144123118 0.225363822
144 2-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism 1432 LC/MS Polar 235 858.6 151.0401 11970 614-75-5 C05852 HMDB00669 -0.009164347 0.145418809 0.227057438
1654 cis-4-decenoylcarnitine (C10:1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 38178 LC/MS Pos Late 100002259 1057 314.2326 98930-66-6 0.008219386 0.1458292 0.227365819
287 leucine Amino Acid Leucine, Isoleucine and Valine Metabolism 60 LC/MS Pos Early 397 2864 132.1019 6106 61-90-5 C00123 HMDB00687 0.007463455 0.14920708 0.232293238
4021 retinal Cofactors and Vitamins Vitamin A Metabolism 40807 LC/MS Pos Late 100004088 1666 285.2213 638015 C00376 HMDB01358 0.007658462 0.15058441 0.234096288
1703 3-hydroxybutyrate (BHBA) Lipid Ketone Bodies 542 LC/MS Polar 254 1480 103.0401 441 625-72-9 C01089 HMDB00357 -0.00804426 0.152831982 0.237244996
403 hypotaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 590 LC/MS Polar 358 2763.4 108.0125 107812 300-84-5 C00519 HMDB00965 -0.008342178 0.153214155 0.237493058
X - 21467 46512 LC/MS Neg 4041 262.6205 -0.00753944 0.156182745 0.241743727
412 arginine Amino Acid Urea cycle; Arginine and Proline Metabolism 1638 LC/MS Pos Early 231 2825 175.119 232 1119-34-2 C00062 HMDB00517 0.009260763 0.158742828 0.245350709
556 gamma-glutamylmethionine Peptide Gamma-glutamyl Amino Acid 44872 LC/MS Pos Early 100001313 2640 279.1009 7009567 17663-87-5 HMDB29155 0.007597674 0.159661873 0.246058991
4654 tartronate (hydroxymalonate) Xenobiotics Food Component/Plant 20693 LC/MS Neg 100000840 610 118.9986 45 80-69-3 C02287 HMDB35227 -0.007935297 0.159434854 0.246058991
1897 palmitoyl ethanolamide Lipid Endocannabinoid 38165 LC/MS Neg 1489 6300 298.2752 4671 544-31-0 C16512 HMDB02100 0.009350272 0.160022295 0.246259094
2502 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* Lipid Plasmalogen 52682 LC/MS Pos Late 100009009 2226 742.5745 HMDB11211 0.008444969 0.161736046 0.247137088
2495 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* Lipid Plasmalogen 52478 LC/MS Pos Late 100009007 2443 744.5902 0.00763975 0.161749836 0.247137088
497 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.0353 7405 98-79-3 C01879 HMDB00267 0.007358006 0.161036871 0.247137088
1366 eicosenoate (20:1n9 or 1n11) Lipid Long Chain Monounsaturated Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282768 C16526 HMDB02231 -0.007052603 0.161678285 0.247137088
X - 11308 46390 LC/MS Neg 5163 365.2704 0.008659139 0.161641471 0.247137088
X - 12100 47687 LC/MS Pos Early 2650 221.0919 -0.007487944 0.163451442 0.2493802
3825 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 35136 LC/MS Neg 100001446 1778.1 257.0779 445408 1463-10-1 HMDB00884 -0.007234628 0.167239999 0.25479646
1332 10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid 32497 LC/MS Neg 100001197 5085.8 183.1391 14891 1333-28-4 C13910 HMDB33724 0.007893855 0.168216883 0.255919702
2783 sphingomyelin (d18:2/18:1)* Lipid Sphingomyelins 57474 LC/MS Pos Late 100015788 1904 727.5749 0.007403166 0.169867183 0.258062804
1386 docosahexaenoate (DHA; 22:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.233 445580 6217-54-5 C06429 HMDB02183 0.00733657 0.171616592 0.260350171
372 S-methylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 38127 LC/MS Pos Early 100002183 2555 164.074 458 12/7/93 C05319 HMDB38670 0.012470644 0.173784981 0.263265758
4665 vanillic acid glycine Xenobiotics Food Component/Plant 63853 LC/MS Neg 100021363 1682 224.0564 3083688 HMDB60026 0.007751063 0.175565025 0.265585619
X - 21353 46398 LC/MS Neg 5196 239.1655 -0.006974092 0.177347039 0.267901891
1687 octadecenedioylcarnitine (C18:1-DC)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 61865 LC/MS Pos Late 100005996 1180 456.332 251981-06-3 -0.007194029 0.179519568 0.270800705
1523 eicosenedioate (C20:1-DC)* Lipid Fatty Acid, Dicarboxylate 62923 LC/MS Neg 100021105 5095 339.2541 0.008621466 0.182446117 0.274662723
416 ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 1493 LC/MS Pos Early 444 2800 133.0972 6262 3184-13-2 C00077 HMDB03374 0.006885018 0.182594133 0.274662723
1690 3-hydroxyhexanoylcarnitine (1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 62557 LC/MS Pos Early 100020825 2918 276.1806 -0.007379277 0.18286129 0.274677718
1651 3,4-methyleneheptanoylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 52929 LC/MS Neg 100009234 4096 346.1871 -0.00734781 0.185607009 0.278203921
3998 I-urobilinogen Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 32426 LC/MS Neg 100001226 4190 591.3188 26818 14684-37-8 C05790 HMDB04157 -0.009604775 0.185729771 0.278203921
1 glycine Amino Acid Glycine, Serine and Threonine Metabolism 58 LC/MS Pos Early 340 1375 76.0393 750 56-40-6 C00037 HMDB00123 0.007213795 0.187497152 0.280457925
4250 1,6-anhydroglucose Xenobiotics Food Component/Plant 21049 LC/MS Polar 100000939 1175.5 207.051 2724705 498-07-7 HMDB00640 0.007386299 0.18890299 0.281710785
1519 octadecenedioate (C18:1-DC)* Lipid Fatty Acid, Dicarboxylate 61861 LC/MS Neg 100019978 4875 311.2228 -0.007131244 0.189126061 0.281710785
X - 14904 47204 LC/MS Neg 4543 329.2338 -0.007564927 0.189005789 0.281710785
4165 2-piperidinone Xenobiotics Food Component/Plant 43400 LC/MS Pos Early 100004295 1675 100.0757 12665 675-20-7 HMDB11749 -0.006720997 0.189859755 0.282409775
2490 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* Lipid Plasmalogen 52677 LC/MS Pos Late 100009069 2351 700.5276 HMDB11343 -0.007070613 0.191374638 0.284267195
2296 1-arachidonoyl-GPA (20:4) Lipid Lysophospholipid 46325 LC/MS Neg 100004442 5499 457.2361 799268-65-8 -0.007618577 0.192739195 0.285896473
3789 7-methylguanine Nucleotide Purine Metabolism, Guanine containing 35114 LC/MS Pos Early 100001456 2175 166.0723 11361 578-76-7 C02242 HMDB00897 0.00693802 0.19448495 0.288085889
3725 inosine 5'-monophosphate (IMP) Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 2133 LC/MS Pos Early 362 650 349.0544 8582 4691-65-0 C00130 HMDB00175 -0.007310598 0.199968233 0.295797885
3997 biliverdin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 2137 LC/MS Pos Late 250 1016 583.2551 5353439 55482-27-4;55482-27-4 C00500 HMDB01008 0.007015387 0.204032428 0.300560873
2779 stearoyl sphingomyelin (d18:1/18:0) Lipid Sphingomyelins 19503 LC/MS Pos Late 1538 2400 731.6062 6453725 85187-10-6;85187-10-6 C00550 HMDB01348 0.007227396 0.203969639 0.300560873
X - 15469 46640 LC/MS Pos Late 785 304.2116 0.007333029 0.203568721 0.300560873
X - 17653 46707 LC/MS Neg 5128 365.2694 0.007694505 0.206552353 0.303853875
1653 3-decenoylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 63361 LC/MS Pos Late 100021136 1045 314.2326 0.006745878 0.207246026 0.30445496
2776 sphingomyelin (d18:0/20:0, d16:0/22:0)* Lipid Dihydrosphingomyelins 57476 LC/MS Pos Late 100015786 2600 761.6531 0.006687882 0.20927346 0.307011064
72 hydantoin-5-propionate Amino Acid Histidine Metabolism 40473 LC/MS Polar 100002514 2080 171.0411 782 5624-26-0 C05565 HMDB01212 0.007302786 0.211159689 0.309353289
1499 azelate (nonanedioate; C9) Lipid Fatty Acid, Dicarboxylate 18362 LC/MS Neg 2029 1276 187.0976 2266 123-99-9 C08261 HMDB00784 -0.007142286 0.211909258 0.310026147
549 gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid 2730 LC/MS Pos Early 1140 1430 276.119 150914 10148-81-9 C05283 HMDB11738 0.007017422 0.213288852 0.311617639
227 tryptophan Amino Acid Tryptophan Metabolism 54 LC/MS Pos Early 565 2986 205.0972 6305 73-22-3 C00078 HMDB00929 0.006612758 0.215142522 0.313896467
1342 nonadecanoate (19:0) Lipid Long Chain Saturated Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 12591 646-30-0 C16535 HMDB00772 -0.006810286 0.217813835 0.317360403
1398 adrenate (22:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.2643 5497181 2091-25-0 C16527 HMDB02226 0.006343477 0.21853181 0.317972715
1214 galactonate Carbohydrate Fructose, Mannose and Galactose Metabolism 27719 LC/MS Polar 100001026 3085 195.051 128869 299-28-5 C00880 HMDB00565 0.008897778 0.221202025 0.321420085
3824 2'-O-methyluridine Nucleotide Pyrimidine Metabolism, Uracil containing 57655 LC/MS Neg 100010896 1831 257.0779 102212 2140-76-3 0.006122824 0.221725477 0.321742948
X - 24970 57754 LC/MS Pos Early 2468 161.1282 -0.017878575 0.22391183 0.324474673
X - 12680 47437 LC/MS Pos Early 2875 229.1293 0.006376855 0.225176576 0.325865288
2167 1,2-dilinoleoyl-GPE (18:2/18:2)* Lipid Phosphatidylethanolamine (PE) 53174 LC/MS Pos Late 100009217 2083 740.5225 9546812 HMDB09093 -0.006224332 0.226714007 0.326770772
5347 dibutyl sulfosuccinate Xenobiotics Chemical 63841 LC/MS Neg 100021538 3557 309.1013 423891 5144-51-4 -0.007596703 0.227026136 0.326770772
208 vanillic alcohol sulfate Amino Acid Tyrosine Metabolism 48733 LC/MS Neg 100006125 1808 233.0125 754920-02-0 -0.008312037 0.226983596 0.326770772
X - 23314 49704 LC/MS Pos Early 1132 226.1283 0.006694614 0.226279472 0.326770772
1732 2-hydroxybehenate Lipid Fatty Acid, Monohydroxy 57663 LC/MS Neg 100015637 6384 355.3218 193484 -0.007386256 0.227921343 0.327519427
2600 palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]* Lipid Diacylglycerol 54957 LC/MS Pos Late 100010924 2916 634.5405 HMDB07112 0.006723372 0.228159601 0.327519427
482 4-acetamidobutanoate Amino Acid Polyamine Metabolism 1558 LC/MS Pos Early 1113 1350 146.0812 18189 3025-96-5 C02946 HMDB03681 -0.006516948 0.229639541 0.328760094
X - 21319 46363 LC/MS Neg 4238.4 165.0924 -0.006325124 0.229535281 0.328760094
1130 arabonate/xylonate Carbohydrate Pentose Metabolism 48255 LC/MS Polar 100006115 2700 165.0405 0.006085199 0.233657283 0.334064228
4040 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism 18281 LC/MS Neg 1869 2184 194.0459 10253 487-54-7 C07588 HMDB00840 0.007570541 0.235540622 0.335409846
1794 3,4-dihydroxybutyrate Lipid Fatty Acid, Dihydroxy 62952 LC/MS Polar 100001730 2204 119.035 51267-44-8 -0.009261252 0.234934843 0.335409846
2682 sphinganine Lipid Sphingolipid Synthesis 17769 LC/MS Pos Late 313 1413 302.3054 3126 3102-56-5 C00836 HMDB00269 -0.006536625 0.235258167 0.335409846
X - 23680 49557 LC/MS Pos Late 1049 338.232 0.007329735 0.235957404 0.335555935
3129 glycoursodeoxycholic acid sulfate (1) Lipid Secondary Bile Acid Metabolism 63731 LC/MS Neg 100020819 4309 263.6282 -0.009153031 0.238658869 0.338946372
427 dimethylarginine (ADMA + SDMA) Amino Acid Urea cycle; Arginine and Proline Metabolism 36808 LC/MS Pos Early 100001810 2850 203.1503 123831 102783-24-4 C03626 HMDB01539 -0.00581313 0.241374466 0.342347848
3151 3b-hydroxy-5-cholenoic acid Lipid Secondary Bile Acid Metabolism 43507 LC/MS Neg 100004182 5205 373.2748 92997 5255-17-4 HMDB00308 0.006737311 0.241968997 0.342735926
242 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Neg 98 2224 188.0353 3845 492-27-3 C01717 HMDB00715 0.006505858 0.242473673 0.342995871
2774 behenoyl dihydrosphingomyelin (d18:0/22:0)* Lipid Dihydrosphingomyelins 57331 LC/MS Pos Late 100009026 3150 789.6844 HMDB12091 0.005960678 0.24317982 0.343539746
1506 dodecanedioate (C12) Lipid Fatty Acid, Dicarboxylate 32388 LC/MS Neg 100001102 2990 229.1445 12736 693-23-2 C02678 HMDB00623 -0.006904684 0.245593647 0.346491433
42 glutamate Amino Acid Glutamate Metabolism 57 LC/MS Pos Early 561 1500 148.0604 611 56-86-0 C00025 HMDB00148 -0.006000631 0.248423662 0.349560568
43 glutamine Amino Acid Glutamate Metabolism 53 LC/MS Pos Early 563 1291 147.0764 5961 56-85-9 C00064 HMDB00641 0.006284173 0.248275439 0.349560568
1390 linoleate (18:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.233 5280450 60-33-3 C01595 HMDB00673 -0.005812979 0.249938971 0.351230027
561 gamma-glutamylvaline Peptide Gamma-glutamyl Amino Acid 43829 LC/MS Pos Early 100001126 2700 247.1289 7015683 2746-34-1 HMDB11172 0.005891014 0.252828674 0.354823948
X - 11470 46601 LC/MS Neg 4151 525.2706 0.007956161 0.254358524 0.356502498
X - 24295 52483 LC/MS Neg 1152 217.0714 -0.005883567 0.260478774 0.364602006
1663 nervonoylcarnitine (C24:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 57531 LC/MS Pos Late 100015846 1602 510.4517 -0.007311533 0.26219705 0.366526767
2253 1-stearoyl-2-oleoyl-GPI (18:0/18:1)* Lipid Phosphatidylinositol (PI) 52726 LC/MS Pos Late 100009181 3711 882.6066 0.006455017 0.263561784 0.367952922
X - 18913 46695 LC/MS Neg 4538 185.1182 -0.006035345 0.264261926 0.368448742
X - 23590 49466 LC/MS Pos Early 1466 204.0864 0.005942 0.265362321 0.369500598
2039 1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)* Lipid Phosphatidylcholine (PC) 53180 LC/MS Pos Late 100009345 1850 754.5381 HMDB08008 0.006882775 0.266383961 0.370440195
2772 myristoyl dihydrosphingomyelin (d18:0/14:0)* Lipid Dihydrosphingomyelins 57365 LC/MS Pos Late 100009038 2060 677.5592 HMDB12085 0.006313964 0.26860224 0.372821726
2696 N-palmitoyl-sphingosine (d18:1/16:0) Lipid Ceramides 44877 LC/MS Pos Late 1518 2893 538.5194 5283564 24696-26-2 HMDB04949 0.006404848 0.26879469 0.372821726
3118 ursodeoxycholate Lipid Secondary Bile Acid Metabolism 1605 LC/MS Neg 1135 5055 391.2854 31401 128-13-2 C07880 HMDB00946 -0.005878221 0.269165905 0.372852382
1728 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.2279 92836 764-67-0 HMDB31057 0.007472275 0.271015969 0.374928828
1272 N-acetylglucosamine/N-acetylgalactosamine Carbohydrate Aminosugar Metabolism 46539 LC/MS Pos Early 100006435 715 222.0972 24139 HMDB00215 -0.00611488 0.27185133 0.375597957
333 1-carboxyethylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 62558 LC/MS Neg 100020427 2628 202.1085 0.005991707 0.27387196 0.377900844
129 phenylalanine Amino Acid Phenylalanine Metabolism 64 LC/MS Pos Early 460 2878 166.0863 6140 63-91-2 C00079 HMDB00159 0.007019704 0.278253113 0.383450741
4136 7-methylurate Xenobiotics Xanthine Metabolism 39598 LC/MS Pos Early 100002241 1321 183.0513 69160 612-37-3 C16355 HMDB11107 0.005605497 0.278784615 0.383688104
1570 2-aminoheptanoate Lipid Fatty Acid, Amino 43761 LC/MS Pos Early 100004542 3160 146.1176 227939 1115-90-8 0.006098884 0.284322715 0.390806512
66 histidine Amino Acid Histidine Metabolism 59 LC/MS Neg 355 755.9 154.0622 6274 5934-29-2 C00135 HMDB00177 0.005488037 0.287142362 0.394174862
X - 24455 52772 LC/MS Pos Early 2641 237.0867 0.005391176 0.290222234 0.39789133
1290 malate Energy TCA Cycle 1303 LC/MS Neg 409 615.6 133.0143 525 6915-15-7 C00149 HMDB00156 -0.006275676 0.291604995 0.398763297
1341 stearate (18:0) Lipid Long Chain Saturated Fatty Acid 1358 LC/MS Neg 439 5872 283.2643 5281 57-11-4 C01530 HMDB00827 -0.00566175 0.291373776 0.398763297
123 6-oxopiperidine-2-carboxylate Amino Acid Lysine Metabolism 43231 LC/MS Neg 100004499 965 142.051 3014237 34622-39-4 HMDB61705 -0.005653879 0.292165326 0.39901863
4408 homostachydrine* Xenobiotics Food Component/Plant 33009 LC/MS Pos Early 100001550 1750 158.1176 441447 1195-94-4 C08283 HMDB33433 0.006353848 0.299684926 0.408765647
1070 glucose Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 48152 LC/MS Polar 572 2342 225.0616 79025 50-99-7 C00031 HMDB00122 0.00986902 0.301133929 0.410218159
1575 2-aminooctanoate Lipid Fatty Acid, Amino 43343 LC/MS Pos Late 100004227 750 160.1332 69522 644-90-6 HMDB00991 -0.005344628 0.303087261 0.412353115
345 ethylmalonate Amino Acid Leucine, Isoleucine and Valine Metabolism 15765 LC/MS Polar 2054 2785 131.035 11756 601-75-2 HMDB00622 0.006575974 0.303557313 0.412467189
39 asparagine Amino Acid Alanine and Aspartate Metabolism 512 LC/MS Pos Early 917 1225 133.0608 6267 70-47-3 C00152 HMDB00168 -0.005711398 0.308196924 0.418239282
1591 propionylcarnitine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32452 LC/MS Pos Early 100001162 2590 218.1387 107738 17298-37-2 C03017 HMDB00824 0.005477035 0.31238056 0.423378729
3966 delta-CEHC glucuronide* Cofactors and Vitamins Tocopherol Metabolism 62286 LC/MS Neg 100020483 2116 425.1453 0.030984034 0.313035838 0.423729119
1353 palmitoleate (16:1n7) Lipid Long Chain Monounsaturated Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 445638 373-49-9 C08362 HMDB03229 0.004987363 0.317089984 0.42863935
X - 12906 47955 LC/MS Neg 793 158.0462 0.006156833 0.317466036 0.42863935
1669 dihomo-linolenoylcarnitine (C20:3n3 or 6)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57521 LC/MS Pos Late 100015840 1392 450.3578 0.005501217 0.318962611 0.430116248
5253 EDTA Xenobiotics Chemical 22163 LC/MS Neg 100001002 643 291.0834 6049 60-00-4 C00284 HMDB15109 0.00880169 0.327166248 0.440622387
76 formiminoglutamate Amino Acid Histidine Metabolism 43493 LC/MS Pos Early 100002500 1880 175.0713 439233 816-90-0 C00439 HMDB00854 0.005246202 0.328290366 0.441579485
1730 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.2592 69417 629-22-1 C03045 0.006559978 0.330358412 0.443802244
424 proline Amino Acid Urea cycle; Arginine and Proline Metabolism 1898 LC/MS Pos Early 480 1603 116.0706 145742 147-85-3 C00148 HMDB00162 0.004999779 0.330804365 0.443843042
2366 1-oleoyl-GPE (18:1) Lipid Lysophospholipid 35628 LC/MS Pos Late 100001569 1554 480.3085 9547071 89576-29-4 HMDB11506 0.005167548 0.335165222 0.448566989
X - 12101 47642 LC/MS Pos Early 2700 164.0739 -0.005268081 0.335032736 0.448566989
311 beta-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 12129 LC/MS Neg 1442 1027 117.0557 69362 625-08-1 HMDB00754 -0.005287247 0.336719236 0.450082784
3768 N6-carbamoylthreonyladenosine Nucleotide Purine Metabolism, Adenine containing 35157 LC/MS Neg 100001415 2164 411.127 161466 24719-82-2 HMDB41623 0.005402385 0.338082018 0.451339495
X - 21383 46428 LC/MS Neg 2448 223.0977 0.005289014 0.341847688 0.455796918
2415 1-linoleoyl-GPI* (18:2)* Lipid Lysophospholipid 36594 LC/MS Neg 100001778 5494 595.2889 0.005231901 0.344896239 0.458716293
1288 fumarate Energy TCA Cycle 1643 LC/MS Polar 330 3084 115.0037 444972 100-17-8 C00122 HMDB00134 -0.005353424 0.344654429 0.458716293
546 gamma-glutamylalanine Peptide Gamma-glutamyl Amino Acid 37063 LC/MS Pos Early 100001843 1986 219.0976 440103 5875-41-2 HMDB29142 0.005546536 0.350255516 0.46526479
2526 1-(1-enyl-stearoyl)-GPE (P-18:0)* Lipid Lysoplasmalogen 39271 LC/MS Pos Late 100003001 1649 466.3292 0.005450846 0.356605909 0.473073552
2405 1-oleoyl-GPG (18:1)* Lipid Lysophospholipid 45968 LC/MS Neg 100005716 5610 509.2885 0.005179074 0.357019928 0.473073552
X - 12104 52597 LC/MS Neg 1763 269.0773 0.004821092 0.358962106 0.475057657
X - 23974 49883 LC/MS Neg 4995.3 197.1183 0.005385478 0.359488559 0.475165571
182 vanillylmandelate (VMA) Amino Acid Tyrosine Metabolism 1567 LC/MS Neg 1111 941 197.0456 1245 55-10-7 C05584 HMDB00291 -0.006000519 0.363587226 0.479989069
32 N,N-dimethylalanine Amino Acid Alanine and Aspartate Metabolism 63151 LC/MS Pos Early 100020371 1370 118.0863 5488191 2812-31-9 -0.005221113 0.364323245 0.480366946
1116 arabinose Carbohydrate Pentose Metabolism 575 LC/MS Polar 828 1804.5 195.051 66308 28697-53-2 C00216 HMDB00646 0.010794035 0.369278111 0.486299658
1667 dihomo-linoleoylcarnitine (C20:2)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57520 LC/MS Pos Late 100015839 1436 452.3734 0.004886812 0.373767392 0.491605388
X - 23739 49637 LC/MS Pos Early 1286 262.1029 0.004872753 0.377202993 0.495513895
60 S-1-pyrroline-5-carboxylate Amino Acid Glutamate Metabolism 42370 LC/MS Pos Early 35 1528 114.055 1196 2906-39-0 C04322 HMDB01301 0.004914413 0.378955658 0.49720472
101 N2-acetyl,N6-methyllysine Amino Acid Lysine Metabolism 62954 LC/MS Pos Early 100020546 2168 203.139 0.004830034 0.379719709 0.497595888
3832 5,6-dihydrouracil Nucleotide Pyrimidine Metabolism, Uracil containing 1559 LC/MS Neg 1125 1120 113.0357 649 504-07-4 C00429 HMDB00076 -0.006661451 0.381926124 0.499262057
1400 docosadienoate (22:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.2956 5282807 7370-49-2 C16533 HMDB61714 -0.004584714 0.381774308 0.499262057
X - 23636 49512 LC/MS Pos Early 1129 249.1076 -0.005472131 0.388035549 0.506628321
4544 methyl glucopyranoside (alpha + beta) Xenobiotics Food Component/Plant 46144 LC/MS Neg 100005864 1070 193.0718 -0.004680653 0.389109286 0.507409911
5107 2,6-dihydroxybenzoic acid Xenobiotics Drug - Topical Agents 63042 LC/MS Neg 100020837 2575 153.0193 9338 303-07-1 HMDB13676 0.004413867 0.392006015 0.510563931
560 gamma-glutamyltyrosine Peptide Gamma-glutamyl Amino Acid 2734 LC/MS Pos Early 1102 2518 311.1238 94340 7432-23-7 HMDB11741 0.004554232 0.393413527 0.51138121
4 sarcosine Amino Acid Glycine, Serine and Threonine Metabolism 1516 LC/MS Pos Early 1023 1280 90.055 1088 107-97-1 C00213 HMDB00271 -0.00489872 0.393591156 0.51138121
2498 1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)* Lipid Plasmalogen 52748 LC/MS Pos Late 100009225 2633 728.5589 HMDB11376 -0.004660105 0.395192519 0.512837923
423 homocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 22138 LC/MS Pos Early 100000963 1908 190.1186 65072 1190-49-4 C02427 HMDB00679 0.004570761 0.402172254 0.520665023
181 vanillactate Amino Acid Tyrosine Metabolism 54910 LC/MS Neg 100006129 1625 211.0612 160637 2475-56-1 HMDB00913 0.004939378 0.402199105 0.520665023
363 3-hydroxyisobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 1549 LC/MS Polar 111 1619 103.0401 87 2068-83-9 C06001 HMDB00336 -0.004129733 0.404623461 0.523169318
1280 aconitate [cis or trans] Energy TCA Cycle 46173 LC/MS Neg 100001359 580 173.0092 -0.00431837 0.409863321 0.528570955
1193 mannitol/sorbitol Carbohydrate Fructose, Mannose and Galactose Metabolism 46142 LC/MS Polar 100001740 2320 181.0718 5780 C00794 HMDB00247 0.005250417 0.410285882 0.528570955
3085 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 33983 LC/MS Neg 100001250 4774 514.2844 168408 25696-60-0 HMDB00932 -0.006128967 0.410097327 0.528570955
1524 docosadioate (C22-DC) Lipid Fatty Acid, Dicarboxylate 39837 LC/MS Neg 100002952 5291.8 369.301 244872 505-56-6 C19625 -0.004567453 0.416877948 0.536416444
3862 2'-O-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 57554 LC/MS Pos Early 100010895 2411 258.1085 150971 2140-72-9 0.004358263 0.420837493 0.540859738
X - 18922 46700 LC/MS Neg 4928 299.1861 0.004690714 0.435964438 0.559627427
170 phenol sulfate Amino Acid Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 74426 937-34-8 C02180 HMDB60015 0.005324202 0.446164272 0.572032944
X - 16397 47802 LC/MS Pos Early 2809 248.0948 0.005735881 0.448670538 0.574556517
2506 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* Lipid Plasmalogen 52475 LC/MS Pos Late 100008999 2511 752.5589 9547058 HMDB05779 0.004155693 0.449758698 0.575059125
1395 dihomolinolenate (20:3n3 or 3n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 35718 LC/MS Neg 100001739 5596 305.2486 5280581 17046-59-2 C03242 HMDB02925 0.003929056 0.450139914 0.575059125
3958 gamma-CEHC glucuronide* Cofactors and Vitamins Tocopherol Metabolism 42381 LC/MS Neg 100004243 2500 439.161 0.004261017 0.451159701 0.575673311
X - 18886 48047 LC/MS Neg 1870 217.1085 0.004007959 0.453784542 0.578331612
1284 alpha-ketoglutarate Energy TCA Cycle 528 LC/MS Polar 93 2700 145.0143 51 305-72-6;328-50-7;22202-68-2 C00026 HMDB00208 -0.004284869 0.455636571 0.579999831
1725 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 42489 LC/MS Neg 100004089 4840 187.134 21488 5393-81-7 -0.003968288 0.457638713 0.581854935
3821 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Polar 825 1089.7 111.02 1174 66-22-8 C00106 HMDB00300 -0.004305527 0.458584793 0.582364518
1337 myristate (14:0) Lipid Long Chain Saturated Fatty Acid 1365 LC/MS Neg 519 5440 227.2017 11005 544-63-8 C06424 HMDB00806 -0.003698496 0.45925988 0.582529159
X - 25422 62719 LC/MS Pos Early 1730.3 175.0826 -0.004017008 0.467417546 0.592173119
X - 12729 46623 LC/MS Neg 2021 227.9973 -0.003945986 0.468550741 0.59290544
4076 4-allylcatechol sulfate Xenobiotics Benzoate Metabolism 63597 LC/MS Neg 100020578 3571 229.0176 0.003597432 0.470267608 0.594373734
147 4-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism 541 LC/MS Neg 144 1361 151.0401 127 156-38-7 C00642 HMDB00020 0.054142046 0.471678517 0.594749298
X - 25265 62494 LC/MS Pos Early 517.4 346.0091 -0.005915656 0.471471544 0.594749298
1503 undecanedioate (C11-DC) Lipid Fatty Acid, Dicarboxylate 42395 LC/MS Neg 100001617 2440 215.1289 15816 1852-04-6 HMDB00888 -0.004128787 0.472502358 0.595085517
1334 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 33968 LC/MS Neg 100001232 5224 197.1547 5312378 2430-94-6 HMDB00529 -0.003666586 0.473826929 0.596050836
327 isoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1125 LC/MS Pos Early 376 2800 132.1019 6306 73-32-5 C00407 HMDB00172 0.003559922 0.477984412 0.599361219
1666 linolenoylcarnitine (C18:3)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 57511 LC/MS Pos Late 100015831 1310 422.3265 -0.004087933 0.478993731 0.599361219
2684 sphingadienine Lipid Sphingolipid Synthesis 57426 LC/MS Pos Late 100015643 1350 298.2741 6449795 25696-03-1 -0.003979484 0.47781904 0.599361219
206 tyramine O-sulfate Amino Acid Tyrosine Metabolism 48408 LC/MS Neg 100006092 1565 216.0336 153005 30223-92-8 HMDB06409 -0.0037604 0.479071071 0.599361219
X - 18779 46687 LC/MS Neg 1969 209.0454 0.004160972 0.479264495 0.599361219
2808 palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0) Lipid Ceramide PEs 62984 LC/MS Pos Late 100021162 2207 661.5279 -0.004061627 0.48028678 0.599937171
551 gamma-glutamylhistidine Peptide Gamma-glutamyl Amino Acid 18245 LC/MS Pos Early 1235 2740 285.1194 7017195 37460-15-4 0.004040532 0.481628691 0.600910563
2732 glycosyl-N-stearoyl-sphingosine (d18:1/18:0) Lipid Hexosylceramides (HCER) 52234 LC/MS Pos Late 100001882 3053 728.6035 0.003663073 0.49147161 0.611914608
1514 tetradecadienedioate (C14:2-DC)* Lipid Fatty Acid, Dicarboxylate 62918 LC/MS Neg 100021100 3148 253.1445 0.004077212 0.49159432 0.611914608
1787 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 38395 LC/MS Neg 62 5137 313.2384 10236635 263399-35-5 C14829 HMDB04705 -0.003978613 0.496256793 0.616999133
3072 cholate Lipid Primary Bile Acid Metabolism 22842 LC/MS Neg 136 5165 407.2803 221493 81-25-4 C00695 HMDB00619 -0.004121668 0.49685883 0.617029338
2797 sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)* Lipid Sphingomyelins 57481 LC/MS Pos Late 100006293 2039 755.6062 0.003769414 0.500229027 0.620493149
3840 beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 55 LC/MS Pos Early 244 1905 90.055 239 56-41-7;107-95-9 C00099 HMDB00056 0.003614597 0.501236927 0.621022086
X - 11795 33140 LC/MS Pos Early 2590 148.0968 -0.004785694 0.50322095 0.622757792
373 methionine sulfone Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 44878 LC/MS Pos Early 100004635 1250 182.0482 69961 820-10-0 0.003504993 0.506597762 0.626211123
2586 myristoyl-linoleoyl-glycerol (14:0/18:2) [2]* Lipid Diacylglycerol 57408 LC/MS Pos Late 100015684 2720 582.5092 -0.024458666 0.507196568 0.626226514
4050 benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 243 65-85-0 C00180 HMDB01870 0.004828109 0.508004872 0.626500235
106 N6-methyllysine Amino Acid Lysine Metabolism 62860 LC/MS Pos Early 100003415 2831 161.1285 164795 1188-07-4 C02728 HMDB02038 0.003462506 0.511984252 0.630679563
2543 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6650 281.2486 5283468 111-03-5 HMDB11567 0.004159395 0.512827975 0.630991102
1758 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 39609 LC/MS Neg 100002953 5236.2 271.2279 10466 506-13-8 C18218 HMDB06294 0.003312468 0.520578926 0.639790901
X - 12112 47690 LC/MS Pos Early 950 142.0862 -0.003250017 0.529044584 0.649447834
387 cystathionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 15705 LC/MS Pos Early 310 2270 223.0747 439258 535-34-2 C02291 HMDB00099 0.003310089 0.531801253 0.652082363
X - 18921 47671 LC/MS Neg 4870 193.1236 -0.003357357 0.534821788 0.655034025
2894 campesterol Lipid Sterol 33997 LC/MS Pos Late 100001269 2873 383.3672 173183 474-62-4 C01789 HMDB02869 -0.003615795 0.536664636 0.655786992
X - 17654 46709 LC/MS Neg 5200 365.2694 0.004661446 0.536582831 0.655786992
494 cysteinylglycine Amino Acid Glutathione Metabolism 35637 LC/MS Pos Early 278 2132 179.0485 439498 19246-18-5 C01419 HMDB00078 -0.003362122 0.539212202 0.658147008
500 2-hydroxybutyrate/2-hydroxyisobutyrate Amino Acid Glutathione Metabolism 52281 LC/MS Polar 100008928 1258 103.0401 -0.003145774 0.548275245 0.668364985
4287 gluconate Xenobiotics Food Component/Plant 587 LC/MS Polar 338 2922 195.051 10690 527-07-1 C00257 HMDB00625 0.003513564 0.548835292 0.668364985
299 2-ketocaprylate Amino Acid Leucine, Isoleucine and Valine Metabolism 63120 LC/MS Neg 100020833 3951 157.087 67600 328-51-8 HMDB13211 -0.00322581 0.550466434 0.669303814
1658 myristoleoylcarnitine (C14:1)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 48182 LC/MS Pos Late 100006051 1316 370.2947 90659872 889848-55-9 0.003205426 0.5508596 0.669303814
1482 3-methylglutarate/2-methylglutarate Lipid Fatty Acid, Dicarboxylate 54676 LC/MS Polar 100010834 2832 145.0506 HMDB00752 0.003779013 0.553475734 0.671718277
245 anthranilate Amino Acid Tryptophan Metabolism 57746 LC/MS Pos Early 1258 2606 120.0444 227 118-92-3 C00108 HMDB01123 0.003352468 0.557015019 0.675246357
1502 decadienedioic acid (C10:2-DC) Lipid Fatty Acid, Dicarboxylate 63685 LC/MS Polar 100021711 2329.7 197.0819 -0.003637905 0.559844729 0.677907223
X - 24813 54841 LC/MS Neg 1286 202.0484 -0.003544881 0.560955108 0.678482509
4017 carotene diol (2) Cofactors and Vitamins Vitamin A Metabolism 57636 LC/MS Pos Late 100015967 1904 568.4279 0.003140544 0.562986967 0.680169775
564 gamma-glutamyl-2-aminobutyrate Peptide Gamma-glutamyl Amino Acid 37092 LC/MS Pos Early 100001502 2380 233.1132 16869-42-4 0.003290983 0.565684574 0.682656639
2049 1-stearoyl-2-oleoyl-GPC (18:0/18:1) Lipid Phosphatidylcholine (PC) 52438 LC/MS Pos Late 100008904 2644 788.6164 56421-10-4 HMDB08038 0.003017338 0.566501159 0.682870472
X - 23593 49469 LC/MS Pos Early 1531 191.1023 0.003226156 0.570664456 0.68711346
X - 22806 48111 LC/MS Neg 5695 212.2026 -0.004411032 0.57229202 0.688297159
4020 beta-cryptoxanthin Cofactors and Vitamins Vitamin A Metabolism 57591 LC/MS Pos Late 100001977 2560 552.4326 6384256 472-70-8 HMDB33844 0.00342575 0.577786881 0.694124172
1660 oleoylcarnitine (C18) Lipid Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) 35160 LC/MS Pos Late 100001501 1423 426.3578 6441392 38677-66-6 HMDB05065 0.003037539 0.581196708 0.69743605
5401 glutamine conjugate of C7H12O2* Partially Characterized Molecules Partially Characterized Molecules 63658 LC/MS Neg 100020259 3053 255.135 0.002851861 0.58587642 0.702262645
2841 hexadecasphingosine (d16:1)* Lipid Sphingosines 57428 LC/MS Pos Late 100015723 1289 272.2584 0.002982623 0.587180959 0.703037292
1370 erucate (22:1n9) Lipid Long Chain Monounsaturated Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 5281116 112-86-7 C08316 HMDB02068 -0.002864432 0.588567911 0.70387205
3855 N4-acetylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35130 LC/MS Pos Early 100001413 1580 286.1034 107461 3768-18-1 HMDB05923 -0.003070147 0.589855323 0.70387205
150 tyrosine Amino Acid Tyrosine Metabolism 1299 LC/MS Pos Early 815 2430 182.0812 6057 60-18-4 C00082 HMDB00158 -0.002774978 0.589808298 0.70387205
2683 sphinganine-1-phosphate Lipid Sphingolipid Synthesis 52605 LC/MS Pos Late 100001876 1431 382.2717 520 19794-97-9 HMDB01383 -0.002808169 0.592351932 0.706062348
5399 glutamine conjugate of C6H10O2 (1)* Partially Characterized Molecules Partially Characterized Molecules 63657 LC/MS Neg 100020261 2404 241.1194 0.002769023 0.594030266 0.707273494
2544 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.2329 5283469 2277-28-3 0.002943408 0.596529804 0.707882034
399 lanthionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42002 LC/MS Pos Early 100003892 1730 209.0591 98504 8/2/83 0.002866858 0.59625062 0.707882034
404 taurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2125 LC/MS Pos Early 512 660 126.022 1123 107-35-7 C00245 HMDB00251 -0.0030148 0.596249751 0.707882034
304 isovalerylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 34407 LC/MS Pos Early 100001393 3085 246.17 6426851 31023-24-2 HMDB00688 0.002900464 0.598388597 0.709299691
1278 citrate Energy TCA Cycle 1564 LC/MS Neg 1124 582 191.0197 311 77-92-9 C00158 HMDB00094 0.003050922 0.603101607 0.714093699
5428 branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)* Partially Characterized Molecules Partially Characterized Molecules 63616 LC/MS Neg 100021667 4853 169.1234 0.002824321 0.606927396 0.716323247
1270 erythronate* Carbohydrate Aminosugar Metabolism 42420 LC/MS Polar 100001320 2186 135.0299 2781043 88759-55-1 HMDB00613 -0.002875337 0.606996759 0.716323247
252 picolinate Amino Acid Tryptophan Metabolism 1512 LC/MS Pos Early 1022 910 124.0393 1018 98-98-6 C10164 HMDB02243 -0.002872233 0.606608765 0.716323247
1329 cis-4-decenoate (10:1n6)* Lipid Medium Chain Fatty Acid 62873 LC/MS Neg 100002796 4890 169.1234 5312351 505-90-8 -0.002728482 0.610357767 0.719494586
1646 lignoceroylcarnitine (C24)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) 57515 LC/MS Pos Late 100015834 1603 512.4673 -0.002911571 0.614537382 0.723622849
3853 3-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35132 LC/MS Pos Early 100001466 2176 258.1085 159649 21028-20-6 0.00280732 0.616108597 0.724673988
1169 sucrose Carbohydrate Disaccharides and Oligosaccharides 1519 LC/MS Neg 935 865 341.1089 5988 57-50-1 C00089 HMDB00258 -0.00289866 0.618670885 0.726887245
2524 1-(1-enyl-oleoyl)-GPE (P-18:1)* Lipid Lysoplasmalogen 44621 LC/MS Pos Late 100005372 1566 464.3136 0.002801057 0.621944469 0.729412992
1355 10-heptadecenoate (17:1n7) Lipid Long Chain Monounsaturated Fatty Acid 33971 LC/MS Neg 100001278 5555 267.233 5312435 29743-97-3 HMDB60038 0.002500364 0.62218655 0.729412992
2620 linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* Lipid Diacylglycerol 54964 LC/MS Pos Late 100010927 2478 632.5249 HMDB07250 0.002639571 0.627827058 0.735218529
3727 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Neg 171 1291.2 135.0312 790 68-94-0 C00262 HMDB00157 0.002646522 0.629734533 0.736644557
X - 12193 46985 LC/MS Neg 2360 201.114 0.002596277 0.631236618 0.737593773
1393 dihomolinoleate (20:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.2643 6439848 2091-39-6 C16525 HMDB05060 -0.002440593 0.633306865 0.73912715
238 kynurenine Amino Acid Tryptophan Metabolism 15140 LC/MS Pos Early 100000265 2739 209.0921 161166 2922-83-0 C00328 HMDB00684 0.002447187 0.633933023 0.73912715
X - 24949 57716 LC/MS Neg 4973 263.2017 -0.002864242 0.637078764 0.741984864
4542 4-allylphenol sulfate Xenobiotics Food Component/Plant 37181 LC/MS Neg 100001868 3805 213.0227 -0.002412423 0.638884324 0.743277187
1916 linoleoyl ethanolamide Lipid Endocannabinoid 52608 LC/MS Neg 100006726 6150 322.2752 5283446 68171-52-8 HMDB12252 0.002636597 0.639650988 0.743359363
152 1-carboxyethyltyrosine Amino Acid Tyrosine Metabolism 62564 LC/MS Neg 100020421 1846 252.0877 0.002482991 0.642609466 0.745175797
X - 24518 52839 LC/MS Pos Early 2329 204.134 0.002981385 0.642059861 0.745175797
1511 tetradecanedioate (C14) Lipid Fatty Acid, Dicarboxylate 35669 LC/MS Neg 100001613 3985 257.1758 13185 821-38-5 HMDB00872 -0.002467587 0.643512492 0.745413602
2756 glycosyl ceramide (d18:2/24:1, d18:1/24:2)* Lipid Hexosylceramides (HCER) 57453 LC/MS Pos Late 100015745 3380 808.6661 0.002574721 0.64514249 0.745947697
X - 12524 46621 LC/MS Neg 5780 205.1599 0.003955842 0.64537048 0.745947697
1724 2-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22036 LC/MS Neg 100000743 3736.8 159.1027 94180 617-73-2 HMDB02264 0.00255024 0.647952018 0.74731399
2535 glycerophosphoglycerol Lipid Glycerolipid Metabolism 48857 LC/MS Polar 100001619 2430 245.0432 439964 C03274 0.002647951 0.647663727 0.74731399
1031 phenylacetylcarnitine Peptide Acetylated Peptides 48425 LC/MS Pos Early 100006108 3092 280.1543 101724840 287108-21-8 0.002370207 0.65319321 0.752546223
244 N-formylanthranilic acid Amino Acid Tryptophan Metabolism 43549 LC/MS Neg 100004561 2150 164.0353 101399 3342-77-6 C05653 HMDB04089 0.00246255 0.658049346 0.757324032
138 phenylpyruvate Amino Acid Phenylalanine Metabolism 566 LC/MS Neg 241 2515 163.0401 997 156-06-9 C00166 HMDB00205 -0.00282068 0.65898288 0.757582041
1665 linoleoylcarnitine (C18:2)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated) 46223 LC/MS Pos Late 100003151 1430 424.3421 6450015 36816-10-1 HMDB06469 0.002311189 0.66054064 0.758556347
1516 hexadecenedioate (C16:1-DC)* Lipid Fatty Acid, Dicarboxylate 61862 LC/MS Neg 100019975 4380 283.1915 -0.002211365 0.662276224 0.759732553
1330 (2 or 3)-decenoate (10:1n7 or n8) Lipid Medium Chain Fatty Acid 63436 LC/MS Neg 100021502 4990 169.1234 -0.002313449 0.66351532 0.760337298
2764 lactosyl-N-behenoyl-sphingosine (d18:1/22:0)* Lipid Lactosylceramides (LCER) 57422 LC/MS Pos Late 100015623 3842 946.7189 0.002325799 0.66687076 0.763363314
1731 2-hydroxyarachidate* Lipid Fatty Acid, Monohydroxy 61700 LC/MS Neg 100019892 5990 327.2905 5225199 -0.002433039 0.667933433 0.763761142
4033 pyridoxal Cofactors and Vitamins Vitamin B6 Metabolism 1651 LC/MS Pos Early 491 2343 168.0655 1050 65-22-5 C00250 HMDB01545 0.004323815 0.670220541 0.765556725
1621 3-hydroxybutyroylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 62064 LC/MS Pos Early 100020211 978 162.0761 -0.00241798 0.671326862 0.766001163
143 phenylacetate Amino Acid Phenylalanine Metabolism 57745 LC/MS Neg 100000011 2150 91.0554 999 103-82-2 C07086 HMDB00209 0.00341219 0.674415113 0.768703672
234 C-glycosyltryptophan Amino Acid Tryptophan Metabolism 48782 LC/MS Neg 100006379 1777 365.1354 10981970 180509-18-6 0.002466418 0.681492975 0.77594296
1688 (R)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 43264 LC/MS Pos Early 100003926 2400 248.1493 53481617 HMDB13127 -0.002250999 0.682720366 0.776512621
1287 succinate Energy TCA Cycle 1437 LC/MS Neg 252 603 117.0193 1110 110-15-6 C00042 HMDB00254 0.002251319 0.685896564 0.778467088
X - 16580 47804 LC/MS Pos Early 2537 222.0791 0.00220877 0.685284473 0.778467088
3757 1-methyladenosine Nucleotide Purine Metabolism, Adenine containing 15650 LC/MS Pos Early 1242 2120 282.1197 27476 15763-06-1 C02494 HMDB03331 0.002221795 0.68948751 0.781711954
2407 1-linoleoyl-GPG (18:2)* Lipid Lysophospholipid 54885 LC/MS Neg 100009227 5516 507.2728 0.002396323 0.691087024 0.782694529
1324 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.0765 8892 142-62-1 C01585 HMDB00535 0.002664552 0.700917967 0.792080042
1338 pentadecanoate (15:0) Lipid Long Chain Saturated Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 13849 1002-84-2;10002-84-2 C16537 HMDB00826 -0.002138075 0.701598988 0.792080042
1683 pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 53224 LC/MS Pos Early 100009407 2773 304.1755 -0.002046356 0.700354671 0.792080042
2755 glycosyl ceramide (d18:1/23:1, d17:1/24:1)* Lipid Hexosylceramides (HCER) 57448 LC/MS Pos Late 100015751 3667 796.6661 0.002677332 0.704267222 0.794252791
1339 palmitate (16:0) Lipid Long Chain Saturated Fatty Acid 1336 LC/MS Neg 424 5618 255.233 985 57-10-3 C00249 HMDB00220 -0.001896756 0.708695603 0.798403907
3823 5,6-dihydrouridine Nucleotide Pyrimidine Metabolism, Uracil containing 61833 LC/MS Neg 100001425 1119 245.0779 94312 5/4/27 0.002014194 0.712667151 0.800280331
107 N6,N6-dimethyllysine Amino Acid Lysine Metabolism 62862 LC/MS Pos Early 100020417 2831 175.1441 193344 2259-86-1 C05545 HMDB13287 0.001853748 0.712163395 0.800280331
1327 pelargonate (9:0) Lipid Medium Chain Fatty Acid 12035 LC/MS Neg 437 4798 157.1234 8158 112-05-0 C01601 HMDB00847 0.00270579 0.713358497 0.800280331
X - 16576 46673 LC/MS Neg 4496 167.1079 0.002127175 0.712738847 0.800280331
X - 11787 33132 LC/MS Pos Early 2319 148.0968 -0.002558061 0.71524576 0.801555584
1067 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 20675 LC/MS Neg 100000580 802 163.0612 64960 154-58-5 C07326 HMDB02712 -0.004393038 0.716683242 0.802324636
X - 11261 32578 LC/MS Pos Late 870 286.2008 0.002066313 0.718076177 0.803042259
1507 3-hydroxydodecanedioate* Lipid Fatty Acid, Dicarboxylate 62915 LC/MS Neg 100001454 2252 245.1394 16663321 34574-69-1 HMDB00413 -0.00230925 0.7211883 0.80567898
X - 18888 48048 LC/MS Neg 2494 267.124 -0.002463865 0.72792966 0.812360373
3839 3-ureidopropionate Nucleotide Pyrimidine Metabolism, Uracil containing 3155 LC/MS Pos Early 1053 875 133.0608 111 462-88-4 C02642 HMDB00026 0.001905344 0.72873792 0.812413464
3852 cytosine Nucleotide Pyrimidine Metabolism, Cytidine containing 573 LC/MS Pos Early 881 2060 112.0505 597 71-30-7 C00380 HMDB00630 0.001958372 0.734715479 0.818223286
3876 5,6-dihydrothymine Nucleotide Pyrimidine Metabolism, Thymine containing 1418 LC/MS Neg 158 1637.8 127.0513 93556 696-04-8 C00906 HMDB00079 0.001813599 0.736289482 0.819122048
5400 glutamine conjugate of C6H10O2 (2)* Partially Characterized Molecules Partially Characterized Molecules 63660 LC/MS Neg 100020262 2526 241.1194 0.001752223 0.739836168 0.822211267
3820 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.0623 6029 58-96-8 C00299 HMDB00296 -0.001711791 0.746547073 0.828806937
X - 21312 46356 LC/MS Neg 2757.7 243.0337 -0.003721533 0.74823153 0.828953603
X - 24565 52886 LC/MS Neg 3279 241.1449 0.002285687 0.748103431 0.828953603
134 1-carboxyethylphenylalanine Amino Acid Phenylalanine Metabolism 62566 LC/MS Neg 100020419 2844 236.0928 -0.001700202 0.750292474 0.829885446
433 N-acetylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 34387 LC/MS Pos Early 100001334 1695 158.0812 322640 1074-79-9 -0.001893698 0.750626724 0.829885446
302 isovalerate (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 44656 LC/MS Neg 100000708 1564 101.0608 10430 503-74-2 C08262 HMDB00718 0.003107884 0.753918859 0.832663228
204 dopamine 3-O-sulfate Amino Acid Tyrosine Metabolism 48407 LC/MS Neg 100006361 1556.2 232.0285 122136 C13690 HMDB06275 0.001731782 0.760699225 0.839283856
X - 22162 47417 LC/MS Pos Early 960 150.0583 -0.001442633 0.768719313 0.8472572
5377 glucuronide of C10H18O2 (7)* Partially Characterized Molecules Partially Characterized Molecules 61887 LC/MS Neg 100020014 3790 345.1555 0.002376302 0.771053976 0.848954274
2086 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* Lipid Phosphatidylcholine (PC) 53176 LC/MS Pos Late 100009343 1939 780.5538 HMDB08141 -0.001680891 0.773523443 0.850796125
1188 fructose Carbohydrate Fructose, Mannose and Galactose Metabolism 48195 LC/MS Polar 878 2065 225.0616 5984 57-48-7 C00095 HMDB00660 0.001531411 0.777006393 0.85199469
X - 17438 46705 LC/MS Neg 1950 245.1393 0.005887947 0.776289228 0.85199469
X - 21829 47006 LC/MS Neg 3440 245.1402 -0.001518875 0.775886414 0.85199469
1722 alpha-hydroxycaproate Lipid Fatty Acid, Monohydroxy 37073 LC/MS Neg 100001723 1920 131.0714 99824 6064-63-7 HMDB01624 0.00184857 0.779345371 0.85368293
1340 margarate (17:0) Lipid Long Chain Saturated Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 10465 506-12-7 HMDB02259 -0.001444731 0.780662079 0.854249078
X - 15503 46977 LC/MS Neg 1845 193.0626 -0.00181813 0.783120726 0.854813286
X - 16944 46683 LC/MS Neg 3718 141.0923 0.001435825 0.783545364 0.854813286
X - 21736 46905 LC/MS Neg 3345 183.1392 -0.00141162 0.783578845 0.854813286
X - 23782 49681 LC/MS Pos Late 1627 349.2732 0.001412893 0.785373422 0.85589675
2688 N-palmitoyl-sphinganine (d18:0/16:0) Lipid Dihydroceramides 52604 LC/MS Pos Late 100009028 3090 540.535 5283572 5966-29-0 HMDB11760 -0.001494979 0.787645676 0.857498045
5271 2-naphthol sulfate Xenobiotics Chemical 62520 LC/MS Neg 100020515 3658 223.0071 74428 -0.001447247 0.789664897 0.858820885
1743 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.1653 94216 53941-38-1 HMDB00387 -0.00137628 0.791310885 0.858861814
1963 choline Lipid Phospholipid Metabolism 15506 LC/MS Pos Early 1256 1961 104.107 305 67-48-1 C00114 HMDB00097 0.001433081 0.791196059 0.858861814
1520 octadecadienedioate (C18:2-DC)* Lipid Fatty Acid, Dicarboxylate 61860 LC/MS Neg 100019982 4676 309.2071 -0.001477639 0.794468058 0.861413083
2368 1-linoleoyl-GPE (18:2)* Lipid Lysophospholipid 36600 LC/MS Pos Late 100001570 1482 478.2928 52925130 HMDB11507 0.001341196 0.80061138 0.862670696
498 2-aminobutyrate Amino Acid Glutathione Metabolism 42374 LC/MS Pos Early 1128 2059 104.0706 439691 1492-24-6 C02261 HMDB00650 0.001290329 0.800441747 0.862670696
1744 3-hydroxymyristate Lipid Fatty Acid, Monohydroxy 21158 LC/MS Neg 100000882 5335 243.1966 16064 3422-31-9 0.001344185 0.798370104 0.862670696
474 acisoga Amino Acid Polyamine Metabolism 43258 LC/MS Neg 100004541 2297 183.1139 129397 106692-36-8 0.001326187 0.804513121 0.862670696
1485 adipate Lipid Fatty Acid, Dicarboxylate 21134 LC/MS Polar 100000863 3000 145.0506 196 124-04-9 C06104 HMDB00448 -0.001539721 0.803856089 0.862670696
2722 ceramide (d18:1/14:0, d16:1/16:0)* Lipid Ceramides 57432 LC/MS Pos Late 100015735 2477 510.4881 -0.001542627 0.803067915 0.862670696
444 N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 37431 LC/MS Pos Early 100001956 1335 130.0863 557 475-11-6 -0.001487632 0.804102574 0.862670696
1929 N-oleoylserine Lipid Endocannabinoid 57664 LC/MS Neg 100015641 5600 368.2806 -0.001395471 0.801793022 0.862670696
380 S-adenosylhomocysteine (SAH) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42382 LC/MS Neg 197 1832.4 383.1143 439155 979-92-0 C00021 HMDB00939 -0.001354562 0.799621372 0.862670696
X - 11315 49592 LC/MS Neg 1157 128.0715 0.001565621 0.802105456 0.862670696
X - 24411 52640 LC/MS Pos Early 1171 116.0705 -0.001609077 0.800690674 0.862670696
5429 branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid* Partially Characterized Molecules Partially Characterized Molecules 63683 LC/MS Neg 100021709 5261 197.1546 0.001265787 0.805938452 0.863332263
6 betaine Amino Acid Glycine, Serine and Threonine Metabolism 3141 LC/MS Pos Early 799 1064 118.0863 247 107-43-7 C00719 HMDB00043 0.001349473 0.807085915 0.863695147
1462 (16 or 17)-methylstearate (a19:0 or i19:0) Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 3083779 2724-59-6 HMDB37397 -0.001232958 0.810486536 0.866466087
207 N-formylphenylalanine Amino Acid Tyrosine Metabolism 48433 LC/MS Neg 100006056 2360 192.0666 759256 13200-85-6 -0.001603513 0.811647414 0.866839439
2085 1,2-dilinoleoyl-GPC (18:2/18:2) Lipid Phosphatidylcholine (PC) 52603 LC/MS Pos Late 100008903 2006 782.5694 5288075 998-06-1 HMDB08138 0.001263245 0.818792634 0.87291995
99 N6-acetyllysine Amino Acid Lysine Metabolism 36752 LC/MS Neg 100001734 1059 187.1088 92832 692-04-6 C02727 HMDB00206 0.001245633 0.818975459 0.87291995
2731 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) Lipid Hexosylceramides (HCER) 53013 LC/MS Pos Late 100009272 2623 700.5722 0.001288238 0.821922841 0.87518803
1627 acetylcarnitine (C2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 32198 LC/MS Pos Early 100000802 2282 204.123 1 5080-50-2 C02571 HMDB00201 0.001200634 0.827102773 0.879826456
X - 14056 46632 LC/MS Pos Early 810 192.0325 0.001171297 0.828626219 0.880569952
1522 eicosanedioate (C20-DC) Lipid Fatty Acid, Dicarboxylate 39831 LC/MS Neg 100002951 5200.9 341.2697 75502 2424-92-2 0.001147841 0.829526804 0.880650722
3947 gulonate* Cofactors and Vitamins Ascorbate and Aldarate Metabolism 46957 LC/MS Polar 100001586 2750 195.051 9794176 20246-53-1 C00257 HMDB03290 0.001186516 0.835126076 0.885226337
1595 hexanoylglutamine Lipid Fatty Acid Metabolism (Acyl Glutamine) 54907 LC/MS Neg 100001733 2780 243.135 -0.001120799 0.835494521 0.885226337
1109 ribitol Carbohydrate Pentose Metabolism 15772 LC/MS Polar 100000406 1789.6 151.0612 6912 488-81-3 C00474 HMDB00508 0.001352898 0.837332841 0.885417301
1286 succinylcarnitine (C4) Energy TCA Cycle 37058 LC/MS Pos Early 100001948 2291 262.1285 71464481 256928-74-2 HMDB61717 -0.001232145 0.836768141 0.885417301
X - 16935 46681 LC/MS Neg 4471 447.2757 0.001102251 0.849452193 0.897344157
356 1-carboxyethylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 62562 LC/MS Neg 100020423 2008 188.0928 0.000922128 0.861208522 0.907967129
X - 14939 46657 LC/MS Neg 4353 165.0923 0.000956771 0.860724123 0.907967129
4044 4-hydroxyhippurate Xenobiotics Benzoate Metabolism 35527 LC/MS Neg 100001423 1475 194.0459 151012 2482-25-9 HMDB13678 0.000976798 0.862727316 0.908671374
2160 1-oleoyl-2-linoleoyl-GPE (18:1/18:2)* Lipid Phosphatidylethanolamine (PE) 52687 LC/MS Pos Late 100009078 2270 742.5381 9546753 HMDB05349 0.000841112 0.868165556 0.912471859
1695 3-hydroxyoleoylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 61840 LC/MS Pos Late 100019801 1406 442.3527 0.000905149 0.870130501 0.912471859
3965 delta-CEHC Cofactors and Vitamins Tocopherol Metabolism 62287 LC/MS Neg 100020416 3422 249.1132 11536125 84599-16-6 -0.001031201 0.868448151 0.912471859
1515 hexadecanedioate (C16) Lipid Fatty Acid, Dicarboxylate 35678 LC/MS Neg 100001614 4615 285.2071 10459 505-54-4 C19615 HMDB00672 0.000828798 0.870607513 0.912471859
X - 23662 49539 LC/MS Pos Early 2622 159.1489 -0.001102169 0.869028006 0.912471859
2254 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) Lipid Phosphatidylinositol (PI) 52468 LC/MS Pos Late 100008994 3185 880.591 HMDB09809 0.000870036 0.873501364 0.914460457
369 methionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1302 LC/MS Pos Early 415 2526 150.0583 6137 63-68-3 C00073 HMDB00696 0.000792224 0.874217347 0.914460457
165 4-hydroxyphenylacetatoylcarnitine Amino Acid Tyrosine Metabolism 52932 LC/MS Pos Early 100006619 2730 296.1493 -0.000783572 0.878319253 0.917852213
1576 N-acetyl-2-aminooctanoate* Lipid Fatty Acid, Amino 62059 LC/MS Neg 100020204 3943 200.1292 95555 HMDB59745 0.00080964 0.880256788 0.918977761
4520 3-hydroxystachydrine* Xenobiotics Food Component/Plant 62062 LC/MS Pos Early 100020203 1049 160.0968 442640 0.000821143 0.88272845 0.920658188
X - 24762 54700 LC/MS Neg 1550 110.0358 -0.001207827 0.886305406 0.923486999
1608 hexanoylglycine (C6) Lipid Fatty Acid Metabolism (Acyl Glycine) 35436 LC/MS Neg 100001527 2900 172.0979 99463 24003-67-6 HMDB00701 -0.002196462 0.890685564 0.925346567
1614 N-palmitoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) 42092 LC/MS Neg 100003686 5580 312.2544 151008 2441-41-0 HMDB13034 0.000795972 0.889221356 0.925346567
1686 octadecanedioylcarnitine (C18-DC)* Lipid Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) 61867 LC/MS Pos Late 100005998 1227 458.3476 123233-50-1 0.000741328 0.890689392 0.925346567
X - 12117 47695 LC/MS Pos Early 2366 204.134 0.000857449 0.891854776 0.925656852
1631 hexanoylcarnitine (C6) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 32328 LC/MS Pos Early 100000781 3358 260.1856 6426853 6920-35-0 HMDB00705 -0.000749683 0.893525156 0.926490162
3878 3-aminoisobutyrate Nucleotide Pyrimidine Metabolism, Thymine containing 1566 LC/MS Pos Early 1114 2190 104.0706 64956 10569-72-9;214139-20-5 C05145 HMDB03911 -0.000681869 0.895666703 0.927809931
X - 17010 47993 LC/MS Neg 3178 189.1136 0.00064722 0.899968089 0.931362324
X - 12798 46624 LC/MS Pos Early 2011 240.1017 -0.000736845 0.903523454 0.934136543
3088 glyco-beta-muricholate Lipid Primary Bile Acid Metabolism 62066 LC/MS Neg 100020214 4762 464.3018 0.000598493 0.911835222 0.941818198
X - 24307 52502 LC/MS Neg 1342 171.0777 -0.000548245 0.914485299 0.943642802
1087 lactate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 527 LC/MS Polar 482 1468.8 89.0244 612 79-33-4 C00186 HMDB00190 -0.000552153 0.915796215 0.944083357
1588 butyrylcarnitine (C4) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32412 LC/MS Pos Early 100001054 2860 232.1543 439829 25576-40-3 C02862 HMDB02013 -0.00059266 0.920322693 0.947284993
1389 hexadecadienoate (16:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 57652 LC/MS Neg 100009394 5398 251.2017 28290-73-5 HMDB00477 0.00051153 0.920810324 0.947284993
X - 25519 62963 LC/MS Pos Early 1187.7 338.156 -0.000572882 0.921562835 0.947284993
2493 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* Lipid Plasmalogen 52673 LC/MS Pos Late 100009002 2270 724.5276 HMDB11352 -0.000496098 0.924887726 0.949788549
1971 glycerophosphoethanolamine Lipid Phospholipid Metabolism 37455 LC/MS Pos Early 100001620 659 216.0632 123874 33049-08-0 C01233 HMDB00114 0.000482531 0.928148512 0.952221528
1458 (14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid Fatty Acid, Branched 38768 LC/MS Neg 100002945 5695 269.2487 17903417 0.000450162 0.930423319 0.953639255
1399 docosapentaenoate (n6 DPA; 22:5n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 37478 LC/MS Neg 100001580 5624.5 329.2486 6441454 25182-74-5 C16513 HMDB01976 -0.000409153 0.936255341 0.958696744
294 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.0557 70 816-66-0 C00233 HMDB00695 0.000405958 0.940162658 0.960855233
45 N-acetylglutamate Amino Acid Glutamate Metabolism 15720 LC/MS Pos Early 100000282 1050 190.071 70914 8/3/17 C00624 HMDB01138 0.000415442 0.939975244 0.960855233
X - 15666 47800 LC/MS Pos Early 2755 221.0917 -0.000408577 0.94193799 0.961749305
5105 salicylate Xenobiotics Drug - Topical Agents 1515 LC/MS Polar 501 802 137.0242 338 69-72-7 C00805 HMDB01895 0.000444325 0.944468269 0.963411759
1373 tetradecadienoate (14:2)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 62850 LC/MS Neg 100020343 5292 223.1704 5312409 39039-37-7 HMDB00560 0.000350292 0.949112146 0.967224973
1594 methylmalonate (MMA) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1496 LC/MS Polar 418 3078.4 117.0193 487 516-05-2 C02170 HMDB00202 -0.001411578 0.950305638 0.967518038
1907 N-oleoyltaurine Lipid Endocannabinoid 39732 LC/MS Neg 100003119 5610 388.2527 6437033 52514-04-2 -0.000290279 0.956010897 0.972261592
1380 stearidonate (18:4n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) 33969 LC/MS Neg 100001229 5395 275.2017 5312508 111174-40-4 C16300 HMDB06547 0.000270366 0.957695875 0.972261592
X - 19299 47673 LC/MS Neg 3728 227.129 0.000291264 0.956807926 0.972261592
389 cysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1868 LC/MS Pos Early 800 1475 122.027 5862 52-90-4;56-89-3 C00097 HMDB00574 -0.000249899 0.961936074 0.973789315
3122 isoursodeoxycholate Lipid Secondary Bile Acid Metabolism 57577 LC/MS Neg 100002488 4809 391.2854 127601 78919-26-3 C17662 HMDB00686 -0.00027641 0.960115316 0.973789315
X - 23665 49542 LC/MS Pos Early 2894 217.1543 -0.000283482 0.961586233 0.973789315
406 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 48187 LC/MS Neg 100005466 800 166.018 159864 0.000220389 0.965273879 0.976242901
358 3-methyl-2-oxobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 44526 LC/MS Neg 100000936 1465 115.0401 49 3715-29-5 C00141 HMDB00019 -0.000224954 0.968572768 0.977727521
1509 dodecadienoate (12:2)* Lipid Fatty Acid, Dicarboxylate 62276 LC/MS Neg 100020478 5146 195.1391 -0.00021104 0.9678592 0.977727521
334 3-methyl-2-oxovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 15676 LC/MS Neg 100000036 2064.2 129.0557 47 1460-34-0;51829-07-3 C00671 HMDB03736 0.000191844 0.971536549 0.979793233
2052 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* Lipid Phosphatidylcholine (PC) 52452 LC/MS Pos Late 100008980 2380 786.6007 HMDB08039 0.00017108 0.97467484 0.982030877
1363 10-nonadecenoate (19:1n9) Lipid Long Chain Monounsaturated Fatty Acid 33972 LC/MS Neg 100001277 5780 295.2643 5312513 73033-09-7 HMDB13622 -0.000146952 0.976698609 0.983142427
1110 ribonate Carbohydrate Pentose Metabolism 27731 LC/MS Polar 100001007 2425 165.0405 5460677 8/3/36 C01685 HMDB00867 0.000175241 0.977848519 0.983373087
3147 glycocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32599 LC/MS Neg 100001989 4750 254.6229 0.000142032 0.979194856 0.983800664
548 gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid 36738 LC/MS Pos Early 331 1775 277.103 92865 1116-22-9 C05282 HMDB11737 -7.85E-05 0.988854559 0.992572057
112 fructosyllysine Amino Acid Lysine Metabolism 46227 LC/MS Pos Early 100005373 2784 309.1656 123708 21291-40-7 -4.57E-05 0.99423709 0.996102451
2737 glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)* Lipid Hexosylceramides (HCER) 57369 LC/MS Pos Late 100001878 3990 810.6818 -5.01E-05 0.994010322 0.996102451
X - 07765 46590 LC/MS Neg 3698 245.0484 3.51E-05 0.995772866 0.996432208
X - 24418 52647 LC/MS Neg 4704 525.2693 4.42E-05 0.996432208 0.996432208
4227 (15:0)-anacardic acid Xenobiotics Food Component/Plant 40719 LC/MS Neg 100003600 5895 347.2592 167551 16611-84-0 C10759 NA NA 1
4228 (15:2)-anacardic acid Xenobiotics Food Component/Plant 41397 LC/MS Neg 100003472 5565 343.2279 11824131 11034-77-8 HMDB33896 NA NA 1
4942 10-hydroxywarfarin Xenobiotics Drug - Cardiovascular 62970 LC/MS Neg 100020811 3910 323.0925 NA NA 1
5022 10,11-dihydro-10-hydroxycarbamazepine Xenobiotics Drug - Neurological 62882 LC/MS Pos Early 100015985 3041 255.1128 114709 29331-92-8 C07493 HMDB60676 NA NA 1
4747 2-acetamidophenol sulfate Xenobiotics Drug - Analgesics, Anesthetics 48580 LC/MS Neg 100006190 2251 230.0129 181671 40712-60-5 NA NA 1
4739 2-hydroxyacetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 33173 LC/MS Neg 100001791 1674 246.0078 86290013 NA NA 1
5020 2-hydroxycarbamazepine Xenobiotics Drug - Neurological 57789 LC/MS Pos Early 100015983 2972 253.0972 129274 68011-66-5 C16601 HMDB60651 NA NA 1
4754 2-hydroxyibuprofen Xenobiotics Drug - Analgesics, Anesthetics 43330 LC/MS Neg 100004169 3462 221.1183 10443535 51146-55-5 HMDB60920 NA NA 1
4741 2-methoxyacetaminophen glucuronide* Xenobiotics Drug - Analgesics, Anesthetics 33161 LC/MS Neg 100001795 1633 356.0987 14367271 NA NA 1
4740 2-methoxyacetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 47031 LC/MS Neg 100001793 1949 260.0234 86290014 NA NA 1
5309 2-methoxyresorcinol sulfate Xenobiotics Chemical 48445 LC/MS Neg 100006184 1863 218.9969 1446269-78-8 NA NA 1
5013 2-propyl-2-pentenoate (2-ene-valproate) Xenobiotics Drug - Neurological 57778 LC/MS Neg 100015981 3874 141.0921 6437068 60218-41-9 C16653 HMDB13902 NA NA 1
5014 2-propyl-4-pentenoate (4-ene-valproate) Xenobiotics Drug - Neurological 48143 LC/MS Neg 100005952 3436 141.0921 104896 1575-72-0 NA NA 1
4742 3-(cystein-S-yl)acetaminophen* Xenobiotics Drug - Analgesics, Anesthetics 34365 LC/MS Pos Early 100001797 2420 271.0747 5233914 NA NA 1
4746 3-(methylthio)acetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 62567 LC/MS Neg 100020827 2265 276.0006 NA NA 1
4736 3-(N-acetyl-L-cystein-S-yl) acetaminophen Xenobiotics Drug - Analgesics, Anesthetics 45721 LC/MS Neg 2048 2094 311.0707 83967 52372-86-8 NA NA 1
5021 3-hydroxycarbamazepine Xenobiotics Drug - Neurological 57788 LC/MS Pos Early 100015982 3164 253.0972 135290 68011-67-6 C16602 HMDB60653 NA NA 1
4151 3-hydroxycotinine glucuronide Xenobiotics Tobacco Metabolite 43470 LC/MS Neg 100004494 1745 367.1147 183115 132929-88-5 HMDB01204 NA NA 1
5311 3-hydroxypyridine glucuronide Xenobiotics Chemical 63236 LC/MS Pos Early 100020591 1657 272.0765 NA NA 1
5012 3-hydroxyvalproate Xenobiotics Drug - Neurological 57781 LC/MS Pos Early 100015977 3237 143.1067 134459 58888-84-9 C16651 HMDB13899 NA NA 1
4735 4-acetamidophenol Xenobiotics Drug - Analgesics, Anesthetics 12032 LC/MS Neg 1383 2173.7 150.0561 1983 103-90-2 C06804 HMDB01859 NA NA 1
4738 4-acetamidophenylglucuronide Xenobiotics Drug - Analgesics, Anesthetics 15736 LC/MS Neg 100000043 1400 326.0881 83944 120595-80-4 HMDB10316 NA NA 1
4737 4-acetaminophen sulfate Xenobiotics Drug - Analgesics, Anesthetics 37475 LC/MS Neg 2049 1792 230.0129 83939 10066-90-7;32113-41-0 C06804 HMDB59911 NA NA 1
200 5-hydroxymethyl-2-furoic acid Amino Acid Tyrosine Metabolism 42040 LC/MS Neg 100003954 962 141.0193 80642 6338-41-6 C20448 HMDB02432 NA NA 1
4286 5-hydroxymethyl-2-furoylcarnitine* Xenobiotics Food Component/Plant 62871 LC/MS Pos Early 100021012 2471 286.1285 NA NA 1
1781 5-hydroxyvalproate Lipid Fatty Acid, Monohydroxy 61832 LC/MS Pos Early 100015980 2978 143.1067 135244 53660-23-4 C16650 HMDB13898 NA NA 1
3031 5alpha-androstan-3alpha,17beta-diol monosulfate (2) Lipid Androgenic Steroids 37185 LC/MS Neg 100006005 5080 371.1898 NA NA 1
4941 7-hydroxywarfarin Xenobiotics Drug - Cardiovascular 62972 LC/MS Neg 100020813 3300 323.0925 NA NA 1
4501 acesulfame Xenobiotics Food Component/Plant 48569 LC/MS Neg 100006203 1581 161.9867 36573 55589-62-3 HMDB33585 NA NA 1
1015 ADpSGEGDFXAEGGGVR* Peptide Fibrinogen Cleavage Peptide 57712 LC/MS Neg 100001324 2016 806.8185 886023-52-5 NA NA 1
1006 ADSGEGDFXAEGGGVR* Peptide Fibrinogen Cleavage Peptide 57709 LC/MS Neg 100001322 2474 766.8353 16133137 25422-31-5 NA NA 1
4818 amoxicillin Xenobiotics Drug - Antibiotic 52948 LC/MS Neg 100008962 2365 364.0973 2171 26787-78-0 C06827 HMDB15193 NA NA 1
5079 aripiprazole Xenobiotics Drug - Psychoactive 52960 LC/MS Pos Late 100008941 1000 448.1553 60795 129722-12-9 D01164,C12564 HMDB05042 NA NA 1
1322 butyrate (4:0) Lipid Short Chain Fatty Acid 40605 LC/MS Neg 1143 1062 87.0452 264 109-92-6 C00246 HMDB00039 NA NA 1
5017 carbamazepine Xenobiotics Drug - Neurological 37033 LC/MS Pos Late 100001933 880 237.1022 2554 298-46-4 D00252 HMDB14704 NA NA 1
5018 carbamazepine 10,11-epoxide* Xenobiotics Drug - Neurological 37020 LC/MS Pos Early 100002321 3125 253.0972 2555 36507-30-9 C07496 HMDB60658 NA NA 1
5019 carbamazepine glucuronide* Xenobiotics Drug - Neurological 37056 LC/MS Neg 100002322 3884 411.1198 NA NA 1
4756 carboxyibuprofen Xenobiotics Drug - Analgesics, Anesthetics 43333 LC/MS Neg 100004171 1920 235.0976 10444113 15935-54-3 HMDB60564 NA NA 1
4757 carboxyibuprofen glucuronide* Xenobiotics Drug - Analgesics, Anesthetics 62067 LC/MS Polar 100020212 2294 411.1297 HMDB60564 NA NA 1
4810 cefazolin Xenobiotics Drug - Antibiotic 57693 LC/MS Pos Early 100015895 2266 455.0373 33255 27614-46-1 D00905,C06880,D02299 HMDB15422 NA NA 1
4769 celecoxib Xenobiotics Drug - Analgesics, Anesthetics 38599 LC/MS Neg 100002805 5283 380.0686 2662 169590-42-5 C07589 HMDB05014 NA NA 1
5094 cetirizine Xenobiotics Drug - Respiratory 54745 LC/MS Pos Late 100009034 1052 389.1627 2678 83881-51-0 C07778 HMDB05032 NA NA 1
4821 ciprofloxacin Xenobiotics Drug - Antibiotic 57614 LC/MS Neg 100000687 2724 392.1263 4011971;2764 85721-33-1 C05349 NA NA 1
5057 citalopram N-oxide* Xenobiotics Drug - Psychoactive 62476 LC/MS Pos Late 100020792 905 341.166 10068142 C16607 HMDB60654 NA NA 1
5058 citalopram propionate* Xenobiotics Drug - Psychoactive 62479 LC/MS Neg 100020793 4400 310.0885 10403174 C16610 HMDB60463 NA NA 1
4815 clindamycin Xenobiotics Drug - Antibiotic 57673 LC/MS Pos Late 100015876 848 425.1872 446598 18323-44-9 D00277,C06914 NA NA 1
4147 cotinine Xenobiotics Tobacco Metabolite 553 LC/MS Pos Early 848 2213 177.1022 854019 486-56-6 HMDB01046 NA NA 1
4149 cotinine N-oxide Xenobiotics Tobacco Metabolite 38662 LC/MS Pos Early 100002719 1377 193.0972 9815514 36508-80-2 HMDB01411 NA NA 1
654 cyclo(gly-pro) Peptide Dipeptide 37077 LC/MS Pos Early 100001946 1349 155.0815 126154 3705-27-9 NA NA 1
4580 daidzein sulfate (1) Xenobiotics Food Component/Plant 48727 LC/MS Neg 100006362 2843 333.0074 NA NA 1
4575 daidzein sulfate (2) Xenobiotics Food Component/Plant 48728 LC/MS Neg 100006363 3330 333.0076 NA NA 1
5059 desmethylcitalopram* Xenobiotics Drug - Psychoactive 62477 LC/MS Pos Late 100020790 880 311.1554 162180 C16608 HMDB14021,HMDB60576 NA NA 1
4751 desmethylnaproxen Xenobiotics Drug - Analgesics, Anesthetics 46331 LC/MS Neg 100001787 3045 215.0714 13393711 52079-10-4 HMDB13989 NA NA 1
4752 desmethylnaproxen sulfate Xenobiotics Drug - Analgesics, Anesthetics 46106 LC/MS Neg 100001788 2250 295.0282 184679 NA NA 1
4889 dexamethasone Xenobiotics Drug - Antiinflammatory, Immunosuppressant 42618 LC/MS Neg 100004014 4974 391.1926 5743 50-02-2 D00292 HMDB15364 NA NA 1
5060 didesmethylcitalopram* Xenobiotics Drug - Psychoactive 62478 LC/MS Pos Late 100020791 876 297.1398 NA NA 1
4316 dihydrocaffeate sulfate (2) Xenobiotics Food Component/Plant 62524 LC/MS Neg 100020822 930 261.0074 NA NA 1
4930 diltiazem Xenobiotics Drug - Cardiovascular 42981 LC/MS Pos Late 100004015 888 415.1686 39186 33286-22-5 C06958 HMDB14487 NA NA 1
5090 diphenhydramine Xenobiotics Drug - Respiratory 38669 LC/MS Pos Late 100002732 911 256.1696 3100 147-24-0 C06960 HMDB01927 NA NA 1
203 dopamine 4-sulfate Amino Acid Tyrosine Metabolism 48406 LC/MS Neg 100006360 1511 232.0285 123932 C13691 HMDB04148 NA NA 1
4831 doxycycline Xenobiotics Drug - Antibiotic 39273 LC/MS Pos Late 100003009 829 445.1606 24390-14-5 NA NA 1
5092 doxylamine Xenobiotics Drug - Respiratory 43024 LC/MS Pos Early 100003965 3299 271.1805 3162 562-10-7 HMDB01936 NA NA 1
1014 DSGEGDFXAEGGGVR* Peptide Fibrinogen Cleavage Peptide 31548 LC/MS Neg 100001323 2535 731.3168 NA NA 1
4881 emtricitabine Xenobiotics Drug - Antiviral 63285 LC/MS Neg 100020917 2201 246.0354 60877 143491-57-0 D01199 HMDB15017 NA NA 1
4813 erythromycin Xenobiotics Drug - Antibiotic 42598 LC/MS Polar 100000697 790 778.4594 12560 114-07-8 D00140 HMDB14344 NA NA 1
5065 escitalopram Xenobiotics Drug - Psychoactive 40459 LC/MS Pos Late 100003444 908 325.1711 146570 219861-08-2 D07913 HMDB05028 NA NA 1
4543 ethyl alpha-glucopyranoside Xenobiotics Food Component/Plant 63152 LC/MS Neg 100015965 1576 207.0874 428040 34625-23-5 NA NA 1
5192 ethyl glucuronide Xenobiotics Chemical 39603 LC/MS Neg 100002849 793 221.0667 152226 17685-04-0 HMDB10325 NA NA 1
5093 fexofenadine Xenobiotics Drug - Respiratory 42021 LC/MS Pos Late 100004018 944 502.2952 3348 83799-24-0 C06999 HMDB05030 NA NA 1
1029 Fibrinopeptide B (1-13) Peptide Fibrinogen Cleavage Peptide 62813 LC/MS Neg 100020908 2482 696.7717 NA NA 1
5048 fluoxetine Xenobiotics Drug - Psychoactive 44619 LC/MS Pos Late 1382 1025 310.1413 3386 59333-67-4 D00326 NA NA 1
4946 furosemide Xenobiotics Drug - Cardiovascular 43009 LC/MS Neg 100004241 3515 329.0004 3440 54-31-9 D00331 HMDB01933 NA NA 1
5024 gabapentin Xenobiotics Drug - Neurological 38686 LC/MS Neg 100002806 2407.4 170.1187 3446 60142-96-3 D00332 HMDB05015 NA NA 1
4354 genistein sulfate* Xenobiotics Food Component/Plant 62061 LC/MS Neg 100020207 3616 349.0024 NA NA 1
5370 glucuronide of C10H14O2 (7)* Partially Characterized Molecules Partially Characterized Molecules 61899 LC/MS Neg 100020025 4227 341.1242 NA NA 1
5371 glucuronide of C10H18O2 (1)* Partially Characterized Molecules Partially Characterized Molecules 61881 LC/MS Neg 100019990 2728 345.1555 NA NA 1
5098 guaifenesin Xenobiotics Drug - Respiratory 43390 LC/MS Pos Early 100004286 2656 199.0965 3516 93-14-1 D00337 HMDB04998 NA NA 1
4944 hydrochlorothiazide Xenobiotics Drug - Cardiovascular 39625 LC/MS Neg 100002734 2046 295.9572 3639 58-93-5 C07041 HMDB01928 NA NA 1
5050 hydroxybupropion Xenobiotics Drug - Psychoactive 32882 LC/MS Pos Early 100001309 3479 256.1099 446 HMDB12235 NA NA 1
4148 hydroxycotinine Xenobiotics Tobacco Metabolite 38661 LC/MS Pos Early 100002717 2030 193.0972 10219774 34834-67-8 HMDB01390 NA NA 1
4753 ibuprofen Xenobiotics Drug - Analgesics, Anesthetics 17799 LC/MS Neg 1487 4925 205.1234 3672 15687-27-1 D00126 HMDB01925 NA NA 1
4758 ibuprofen acyl glucuronide Xenobiotics Drug - Analgesics, Anesthetics 38366 LC/MS Neg 100002406 4976 381.1555 163959 115075-59-7 NA NA 1
3123 isoursodeoxycholate sulfate (1) Lipid Secondary Bile Acid Metabolism 63602 LC/MS Neg 100021647 4082 235.1175 NA NA 1
5025 lamotrigine Xenobiotics Drug - Neurological 54762 LC/MS Pos Early 100009390 3379 256.0151 3878 D00354 HMDB14695,HMDB05043 NA NA 1
5026 levetiracetam Xenobiotics Drug - Neurological 57641 LC/MS Pos Early 100015873 1925 171.1128 5284583 102767-28-2 D00709,C07841 NA NA 1
4239 levulinate (4-oxovalerate) Xenobiotics Food Component/Plant 22177 LC/MS Neg 100000765 934.6 115.0401 11579 123-76-2 HMDB00720 NA NA 1
4776 lidocaine Xenobiotics Drug - Analgesics, Anesthetics 35661 LC/MS Pos Late 100001538 746 235.1805 3676 137-58-6 D00358 HMDB14426 NA NA 1
4978 metformin Xenobiotics Drug - Metabolic 38306 LC/MS Pos Early 100002405 2817 130.1087 4091 1115-70-4 C07151 HMDB01921 NA NA 1
5036 methylphenidate Xenobiotics Drug - Neurological 54796 LC/MS Pos Late 100009391 795 234.1489 4158 C07196 HMDB14566 NA NA 1
4837 metronidazole Xenobiotics Drug - Antibiotic 57642 LC/MS Pos Early 100015878 2046 172.0717 4173 73334-05-1 D00409 HMDB15052 NA NA 1
4825 moxifloxacin Xenobiotics Drug - Antibiotic 57671 LC/MS Pos Early 100015905 3272 402.1824 152946 186826-86-8 D08237 HMDB14363 NA NA 1
4887 mycophenolic acid Xenobiotics Drug - Antiinflammatory, Immunosuppressant 54800 LC/MS Neg 100009253 4185 319.1187 446541 24280-93-1 C20380,D05096 HMDB15159 NA NA 1
4888 mycophenolic acid glucuronide Xenobiotics Drug - Antiinflammatory, Immunosuppressant 54792 LC/MS Neg 100009254 2627 495.1508 6442661 NA NA 1
4826 N-acetyl sulfapyridine Xenobiotics Drug - Antibiotic 48680 LC/MS Pos Early 100006229 2146 292.075 58638 19077-98-6 NA NA 1
4777 N-ethylglycinexylidide Xenobiotics Drug - Analgesics, Anesthetics 33080 LC/MS Pos Early 100001539 3209 207.1492 24415 7728-40-7 C16561 HMDB60656 NA NA 1
5055 N,O-didesmethylvenlafaxine glucuronide Xenobiotics Drug - Psychoactive 52358 LC/MS Pos Early 100006001 2902 426.2123 1021933-99-2 HMDB61167 NA NA 1
4855 N4-acetyl-5-hydroxysulfamethoxazole* Xenobiotics Drug - Antibiotic 62107 LC/MS Neg 100020244 1745 310.0503 NA NA 1
4856 N4-acetylsulfamethoxazole* Xenobiotics Drug - Antibiotic 62106 LC/MS Pos Early 100020243 2622 296.07 65280 C13061,D01601 HMDB13854 NA NA 1
3778 N6-succinyladenosine Nucleotide Purine Metabolism, Adenine containing 48130 LC/MS Neg 100001664 940 382.1004 165243 4542-23-8 HMDB00912 NA NA 1
4750 naproxen Xenobiotics Drug - Analgesics, Anesthetics 12122 LC/MS Neg 1384 4155 229.087 156391 22204-53-1 C01517 HMDB01923 NA NA 1
4156 norcotinine Xenobiotics Tobacco Metabolite 57782 LC/MS Pos Early 100002715 2156 163.0866 413 17114-40-8 HMDB01297 NA NA 1
5049 norfluoxetine Xenobiotics Drug - Psychoactive 37252 LC/MS Pos Late 100003769 1008 296.1257 4541 83891-03-6 HMDB60551 NA NA 1
4157 nornicotine Xenobiotics Tobacco Metabolite 38122 LC/MS Pos Early 100002224 2947 149.1073 5746-86-1 NA NA 1
4120 o-cresol sulfate Xenobiotics Benzoate Metabolism 36845 LC/MS Neg 100001806 2796 187.0071 11615528 NA NA 1
5053 O-desmethylvenlafaxine Xenobiotics Drug - Psychoactive 43334 LC/MS Pos Early 100004173 3253 264.1958 125017 300827-87-6 D07793 HMDB60532 NA NA 1
4970 omeprazole Xenobiotics Drug - Gastrointestinal 38600 LC/MS Neg 100002725 4673 344.1074 4594 73590-58-6 C07324 HMDB01913 NA NA 1
5001 oxypurinol Xenobiotics Drug - Metabolic 41726 LC/MS Polar 100002489 1656 151.0262 4644 2465-59-0 D02365 HMDB00786 NA NA 1
4971 pantoprazole Xenobiotics Drug - Gastrointestinal 38609 LC/MS Neg 100002808 4398 382.0679 4679 102625-70-7 C11806 HMDB05017 NA NA 1
4893 prednisolone Xenobiotics Drug - Antiinflammatory, Immunosuppressant 54742 LC/MS Neg 100009252 4701 359.1864 5755 C07369,D00472 HMDB14998 NA NA 1
4892 prednisone Xenobiotics Drug - Antiinflammatory, Immunosuppressant 54741 LC/MS Pos Early 100009251 3343 359.1853 5865 C07370 HMDB14773 NA NA 1
2958 pregnanolone/allopregnanolone sulfate Lipid Progestin Steroids 48394 LC/MS Neg 100006173 5160 397.2054 NA NA 1
4108 propyl 4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 48460 LC/MS Neg 100006264 3971 259.0282 162338-10-5 NA NA 1
4849 quinine Xenobiotics Drug - Antibiotic 39767 LC/MS Pos Early 100002968 3378 325.1911 2728270 130-95-0 NA NA 1
4873 raltegravir Xenobiotics Drug - Antiviral 63286 LC/MS Neg 100020936 3633 443.1485 54671008 518048-05-0 D06676 NA NA 1
4966 ranitidine Xenobiotics Drug - Gastrointestinal 38595 LC/MS Pos Early 100002735 2910 315.1485 3001055 66357-59-3 D00422 HMDB01930 NA NA 1
4967 ranitidine N-oxide* Xenobiotics Drug - Gastrointestinal 62485 LC/MS Pos Early 100020810 2926 331.1435 3033888 NA NA 1
5033 ritalinic acid Xenobiotics Drug - Neurological 22196 LC/MS Pos Early 100000579 3207 220.1332 86863 19395-41-6 HMDB42008 NA NA 1
4943 rivaroxaban Xenobiotics Drug - Cardiovascular 52958 LC/MS Neg 100008950 4425 434.0583 6433119 366789-02-8 NA NA 1
5031 rocuronium Xenobiotics Drug - Neurological 52381 LC/MS Pos Late 100006745 754 529.4 9849870 143558-00-3 NA NA 1
4499 saccharin Xenobiotics Food Component/Plant 21151 LC/MS Neg 100000870 2000 181.9917 5143 81-07-2 D01085 HMDB29723 NA NA 1
4762 salicyluric glucuronide* Xenobiotics Drug - Analgesics, Anesthetics 33384 LC/MS Neg 100001332 1463 370.078 NA NA 1
4827 sulfamethoxazole Xenobiotics Drug - Antibiotic 53240 LC/MS Neg 100009327 1941 252.0448 5329 D00285,C07315,D00447 HMDB15150 NA NA 1
4857 sulfociprofloxacin* Xenobiotics Drug - Antibiotic 62474 LC/MS Neg 100020787 2340 410.0828 128781 NA NA 1
4527 tartarate Xenobiotics Food Component/Plant 15336 LC/MS Neg 100000295 615.3 149.0092 444305 87-69-4;6106-24-7 C00898 HMDB00956 NA NA 1
3139 taurohyocholate* Lipid Secondary Bile Acid Metabolism 42603 LC/MS Neg 100004084 5000 514.2844 NA NA 1
2986 tetrahydrocortisol sulfate (1) Lipid Corticosteroids 62793 LC/MS Neg 100020848 4276 445.1902 NA NA 1
5086 THC carboxylic acid Xenobiotics Drug - Psychoactive 61836 LC/MS Neg 100016048 5263 343.1915 107885 NA NA 1
5087 THC carboxylic acid glucuronide Xenobiotics Drug - Psychoactive 61848 LC/MS Neg 100016049 5224 519.2236 NA NA 1
4528 theanine Xenobiotics Food Component/Plant 22206 LC/MS Pos Early 100000784 2180 175.1077 439378 3081-61-6 C01047 HMDB34365 NA NA 1
5007 topiramate Xenobiotics Drug - Neurological 2772 LC/MS Neg 1388 4021 338.0915 5284627 97240-79-4 C07502 HMDB05034 NA NA 1
5075 trazadone Xenobiotics Drug - Psychoactive 57691 LC/MS Pos Early 100015783 3498 372.1586 5533 19794-93-5 C07156,D08626 HMDB14794 NA NA 1
4574 umbelliferone sulfate Xenobiotics Food Component/Plant 48674 LC/MS Neg 100006282 2440 240.9812 129659 69526-88-1 NA NA 1
5009 valproate (2-propylpentanoate) Xenobiotics Drug - Neurological 22290 LC/MS Neg 100000779 3885.6 143.1078 3121 99-66-1 C07185 HMDB01877 NA NA 1
5010 valproic acid glucuronide Xenobiotics Drug - Neurological 62883 LC/MS Neg 100020273 4122 319.1398 88111 HMDB00901 NA NA 1
4950 valsartan Xenobiotics Drug - Cardiovascular 48566 LC/MS Neg 100006232 4228 434.2198 5650 137862-53-4 NA NA 1
5052 venlafaxine Xenobiotics Drug - Psychoactive 38623 LC/MS Pos Late 100002807 848 278.2115 5656 93413-69-5 C07187 HMDB05016 NA NA 1
4931 verapamil Xenobiotics Drug - Cardiovascular 42990 LC/MS Pos Late 100004028 945 455.2904 2520 152-11-4 D02356 HMDB01850 NA NA 1
4939 warfarin Xenobiotics Drug - Cardiovascular 43335 LC/MS Neg 100004175 3790 307.0976 5543-57-7 C01541 HMDB01935 NA NA 1
X - 11858 47654 LC/MS Neg 4414 437.0555 NA NA 1
X - 12306 47917 LC/MS Neg 2350 247.0285 NA NA 1
X - 12410 47921 LC/MS Neg 2086 274.0394 NA NA 1
X - 12731 47938 LC/MS Neg 2040 238.9694 NA NA 1
X - 12738 47940 LC/MS Neg 2389 230.9972 NA NA 1
X - 12816 46630 LC/MS Neg 2700 495.2237 NA NA 1
X - 12818 47943 LC/MS Neg 2695 263.0232 NA NA 1
X - 13658 47664 LC/MS Neg 4643 253.0832 NA NA 1
X - 13846 47978 LC/MS Neg 1433 301.0569 NA NA 1
X - 16124 46461 LC/MS Neg 2563.6 203.0022 NA NA 1
X - 16649 47992 LC/MS Neg 3018 353.0346 NA NA 1
X - 17304 47796 LC/MS Pos Early 1525 303.0705 NA NA 1
X - 17343 47995 LC/MS Neg 1326 190.9659 NA NA 1
X - 17348 46989 LC/MS Neg 2545 247.0831 NA NA 1
X - 17361 48013 LC/MS Neg 4840 331.177 NA NA 1
X - 17655 48019 LC/MS Neg 4169 421.0608 NA NA 1
X - 21295 46316 LC/MS Neg 1526 218.997 NA NA 1
X - 21442 46487 LC/MS Neg 3823 333.2077 NA NA 1
X - 21752 46923 LC/MS Neg 5090 621.3307 NA NA 1
X - 21815 46992 LC/MS Neg 2620 279.0996 NA NA 1
X - 21816 46993 LC/MS Neg 2655 113.0976 NA NA 1
X - 21838 47015 LC/MS Neg 3910 403.1051 NA NA 1
X - 22918 52659 LC/MS Neg 743 103.0036 NA NA 1
X - 23984 52012 LC/MS Neg 3327.5 165.9789 NA NA 1
X - 24489 52808 LC/MS Neg 1850 357.0821 NA NA 1
X - 24541 52862 LC/MS Neg 2671 246.9922 NA NA 1
X - 24570 52891 LC/MS Neg 3105 211.0186 NA NA 1
X - 24571 52892 LC/MS Neg 4625 303.1454 NA NA 1
X - 24572 52893 LC/MS Neg 2838 253.0293 NA NA 1
X - 24576 52897 LC/MS Neg 3184 246.9503 NA NA 1
X - 24577 52898 LC/MS Neg 3674 273.0801 NA NA 1
X - 24578 52899 LC/MS Neg 2113 343.0253 NA NA 1
X - 24581 52902 LC/MS Neg 3135 369.1548 NA NA 1
X - 24582 52903 LC/MS Neg 3229 289.075 NA NA 1
X - 24637 53065 LC/MS Neg 2141.8 262.0134 NA NA 1
X - 24669 53097 LC/MS Neg 4512 287.6115 NA NA 1
X - 24670 53098 LC/MS Neg 4600 296.6167 NA NA 1
X - 25279 62521 LC/MS Neg 3597 223.0069 NA NA 1