PATHWAY_SORTORDER BIOCHEMICAL SUPER_PATHWAY SUB_PATHWAY COMP_ID PLATFORM CHEMICAL_ID RI MASS CAS PUBCHEM CHEMSPIDER KEGG HMDB_ID 40 glutamine Amino Acid Glutamate Metabolism M00053 LC/MS Pos Early 563 1291 147.0764 56-85-9 5961 5746 C00064 HMDB00641 208 tryptophan Amino Acid Tryptophan Metabolism M00054 LC/MS Pos Early 565 2986 205.0972 73-22-3 6305 6066 C00078 HMDB00929 2756 beta-alanine Nucleotide "Pyrimidine Metabolism, Uracil containing" M00055 LC/MS Pos Early 244 1939 90.055 56-41-7;107-95-9 239 234 C00099 HMDB00056 330 cystine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M00056 LC/MS Polar 279 3424 239.0166 56-89-3 67678 575 C00491 HMDB00192 39 glutamate Amino Acid Glutamate Metabolism M00057 LC/MS Pos Early 561 1500 148.0604 56-86-0 611 591 C00025 HMDB00148 1 glycine Amino Acid "Glycine, Serine and Threonine Metabolism" M00058 LC/MS Pos Early 340 1375 76.0393 56-40-6 750 730 C00037 HMDB00123 57 histidine Amino Acid Histidine Metabolism M00059 LC/MS Neg 355 755.9 154.0622 5934-29-2 6274 752 C00135 HMDB00177 262 leucine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M00060 LC/MS Pos Early 397 2864 132.1019 61-90-5 6106 5880 C00123 HMDB00687 1810 cholesterol Lipid Sterol M00063 LC/MS Pos Late 266 2707 369.3516 57-88-5 11025495 4937803 C00187 HMDB00067 105 phenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism M00064 LC/MS Pos Early 460 2878 166.0863 63-91-2 6140 5910 C00079 HMDB00159 87 glutarate (pentanedioate) Amino Acid Lysine Metabolism M00396 LC/MS Polar 339 2900 131.035 110-94-1 743 3618533 C00489 HMDB00661 28 aspartate Amino Acid Alanine and Aspartate Metabolism M00443 LC/MS Pos Early 234 1165 134.0448 56-84-8 5960 5745 C00049 HMDB00191 398 spermidine Amino Acid Polyamine Metabolism M00485 LC/MS Pos Early 50 3355 146.1652 124-20-9 1102 1071 C00315 HMDB01257 31 asparagine Amino Acid Alanine and Aspartate Metabolism M00512 LC/MS Pos Early 917 1225 133.0608 70-47-3 6267 6031 C00152 HMDB00168 386 creatinine Amino Acid Creatine Metabolism M00513 LC/MS Pos Early 275 2055 114.0662 60-27-5 588 568 C00791 HMDB00562 838 lactate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" M00527 LC/MS Neg 482 681.6 89.0244 79-33-4 612 592 C00186 HMDB00190 1022 alpha-ketoglutarate Energy TCA Cycle M00528 LC/MS Polar 93 2700 145.0143 305-72-6;328-50-7;22202-68-2 51 50 C00026 HMDB00208 1798 3-hydroxy-3-methylglutarate Lipid Mevalonate Metabolism M00531 LC/MS Polar 112 2700 161.0456 503-49-1 1662 4573695 C03761 HMDB00355 117 4-hydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism M00541 LC/MS Neg 144 1361.1 151.0401 156-38-7 127 3881560 C00642 HMDB00020 1286 3-hydroxybutyrate (BHBA) Lipid Ketone Bodies M00542 LC/MS Polar 254 1443.3 103.0401 625-72-9 441 428 C01089 HMDB00357 2904 cotinine Xenobiotics Tobacco Metabolite M00553 LC/MS Pos Early 848 2213 177.1022 486-56-6 854019 746405 HMDB01046 2674 adenine Nucleotide "Purine Metabolism, Adenine containing" M00554 LC/MS Pos Early 880 2221 136.0618 73-24-5 190 185 C00147 HMDB00034 111 phenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism M00566 LC/MS Neg 241 2517.6 163.0401 156-06-9 997 972 C00166 HMDB00205 2888 caffeine Xenobiotics Xanthine Metabolism M00569 LC/MS Pos Early 849 2106 195.0877 58-08-2 2519 2424 C07481 HMDB01847 3028 gluconate Xenobiotics Food Component/Plant M00587 LC/MS Polar 338 2922 195.051 527-07-1 10690 10240 C00257 HMDB00625 337 hypotaurine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M00590 LC/MS Polar 358 2763.4 108.0125 300-84-5 107812 96959 C00519 HMDB00965 2721 nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism M00594 LC/MS Pos Early 432 1942 123.0553 98-92-0 936 911 C00153 HMDB01406 2669 uracil Nucleotide "Pyrimidine Metabolism, Uracil containing" M00605 LC/MS Neg 825 1086 111.02 66-22-8 1174 1141 C00106 HMDB00300 2668 uridine Nucleotide "Pyrimidine Metabolism, Uracil containing" M00606 LC/MS Neg 535 1457.6 243.0623 58-96-8 6029 5807 C00299 HMDB00296 65 trans-urocanate Amino Acid Histidine Metabolism M00607 LC/MS Pos Early 537 2285 139.0502 104-98-3 736715 643824 C00785 HMDB00301 161 homovanillate (HVA) Amino Acid Phenylalanine and Tyrosine Metabolism M01101 LC/MS Neg 117 1649 181.0506 306-08-1 1738 5323114 C05582 HMDB00118 1097 linoleate (18:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) M01105 LC/MS Neg 180 5535 279.233 60-33-3 5280450 4444105 C01595 HMDB00673 2661 allantoin Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" M01107 LC/MS Polar 1002 1672 157.0367 97-59-6 204 199 C02350 HMDB00462 1088 arachidonate (20:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) M01110 LC/MS Neg 229 5535 303.233 506-32-1 444899 392692 C00219 HMDB01043 1992 deoxycholate Lipid Secondary Bile Acid Metabolism M01114 LC/MS Neg 302 5294 391.2854 83-44-3 222528 389318 C04483 HMDB00626 1072 arachidate (20:0) Lipid Long Chain Fatty Acid M01118 LC/MS Neg 893 6295 311.2956 506-30-9 10467 10035 C06425 HMDB02212 1046 margarate (17:0) Lipid Long Chain Fatty Acid M01121 LC/MS Neg 891 5731 269.2486 506-12-7 10465 10033 HMDB02259 2580 inosine Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" M01123 LC/MS Neg 361 1602.1 267.0735 58-63-9 6021 21241953 C00294 HMDB00195 1429 myo-inositol Lipid Inositol Metabolism M01124 LC/MS Polar 363 3506.3 225.0616 87-89-8 892 10239179 C00137 HMDB00211 283 isoleucine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M01125 LC/MS Pos Early 376 2800 132.1019 73-32-5 6306 769 C00407 HMDB00172 26 alanine Amino Acid Alanine and Aspartate Metabolism M01126 LC/MS Pos Early 811 1700 90.055 56-41-7 5950 5735 C00041 HMDB00161 14 threonine Amino Acid "Glycine, Serine and Threonine Metabolism" M01284 LC/MS Pos Early 564 1514 120.0655 72-19-5 6288 6051 C00188 HMDB00167 118 tyrosine Amino Acid Phenylalanine and Tyrosine Metabolism M01299 LC/MS Pos Early 815 2430 182.0812 60-18-4 6057 5833 C00082 HMDB00158 77 lysine Amino Acid Lysine Metabolism M01301 LC/MS Pos Early 407 2850 147.1128 56-87-1 5962 5747 C00047 HMDB00182 320 methionine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M01302 LC/MS Pos Early 415 2526 150.0583 63-68-3 6137 5907 C00073 HMDB00696 1027 malate Energy TCA Cycle M01303 LC/MS Neg 409 615.6 133.0143 6915-15-7 525 510 C00149 HMDB00156 1043 palmitate (16:0) Lipid Long Chain Fatty Acid M01336 LC/MS Neg 424 5618 255.233 57-10-3 985 960 C00249 HMDB00220 1056 nonadecanoate (19:0) Lipid Long Chain Fatty Acid M01356 LC/MS Neg 892 6068 297.2799 646-30-0 12591 12071 C16535 HMDB00772 1048 stearate (18:0) Lipid Long Chain Fatty Acid M01358 LC/MS Neg 439 5872 283.2643 57-11-4 5281 5091 C01530 HMDB00827 1040 myristate (14:0) Lipid Long Chain Fatty Acid M01365 LC/MS Neg 519 5440 227.2017 544-63-8 11005 10539 C06424 HMDB00806 835 3-phosphoglycerate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" M01414 LC/MS Pos Early 132 590 187.0002 80731-10-8 724 10669764 C00597 HMDB00807 219 kynurenate Amino Acid Tryptophan Metabolism M01417 LC/MS Neg 98 2224 188.0353 492-27-3 3845 3712 C01717 HMDB00715 2712 "5,6-dihydrothymine" Nucleotide "Pyrimidine Metabolism, Thymine containing" M01418 LC/MS Pos Early 158 1280 129.0659 696-04-8 93556 84456 C00906 HMDB00079 190 2-hydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism M01432 LC/MS Neg 235 2164.6 151.0401 614-75-5 11970 11476 C05852 HMDB00669 1025 succinate Energy TCA Cycle M01437 LC/MS Neg 252 603 117.0193 110-15-6 1110 1078 C00042 HMDB00254 95 pipecolate Amino Acid Lysine Metabolism M01444 LC/MS Neg 1025 1050 128.0717 4043-87-2 849 826 C00408 HMDB00070 349 ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism M01493 LC/MS Pos Early 444 2800 133.0972 3184-13-2 6262 6026 C00077 HMDB03374 408 5-oxoproline Amino Acid Glutathione Metabolism M01494 LC/MS Neg 1021 738.5 128.0353 98-79-3 7405 7127 C01879 HMDB00267 83 "N6,N6,N6-trimethyllysine" Amino Acid Lysine Metabolism M01498 LC/MS Pos Early 189 2825 189.1598 23284-33-5 440120 140379 C03793 HMDB01325 2727 orotate Nucleotide "Pyrimidine Metabolism, Orotate containing" M01505 LC/MS Polar 445 1638.1 155.0098 50887-69-9 967 942 C00295 HMDB00226 2817 pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism M01508 LC/MS Neg 1024 1498.7 218.1034 137-08-6 6613 6361 C00864 HMDB00210 3583 salicylate Xenobiotics Drug M01515 LC/MS Neg 501 2195 137.0244 69-72-7 338 331 C00805 HMDB01895 4 sarcosine (N-Methylglycine) Amino Acid "Glycine, Serine and Threonine Metabolism" M01516 LC/MS Pos Early 1023 1280 90.055 107-97-1 1088 1057 C00213 HMDB00271 911 sucrose Carbohydrate Disaccharides and Oligosaccharides M01519 LC/MS Neg 935 865 341.1089 57-50-1 5988 5768 C00089 HMDB00258 309 3-hydroxyisobutyrate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M01549 LC/MS Polar 111 1619.1 103.0401 2068-83-9 87 10140307 C06001 HMDB00336 1080 erucate (22:1n9) Lipid Long Chain Fatty Acid M01552 LC/MS Neg 1087 6355.6 337.3112 112-86-7 5281116 7924 C08316 HMDB02068 393 4-acetamidobutanoate Amino Acid Polyamine Metabolism M01558 LC/MS Neg 1113 893.7 144.0666 3025-96-5 18189 17180 C02946 HMDB03681 2678 "5,6-dihydrouracil" Nucleotide "Pyrimidine Metabolism, Uracil containing" M01559 LC/MS Neg 1125 1120 113.0357 504-07-4 649 629 C00429 HMDB00076 2832 alpha-tocopherol Cofactors and Vitamins Tocopherol Metabolism M01561 LC/MS Pos Late 1105 2522 430.3782 59-02-9;10191-41-0 14985 14265 C02477 HMDB01893 1978 chenodeoxycholate Lipid Primary Bile Acid Metabolism M01563 LC/MS Neg 1123 5264 391.2854 474-24-9;474-25-9 10133 NA C02528 HMDB00518 1005 citrate Energy TCA Cycle M01564 LC/MS Neg 1124 582 191.0197 77-92-9 311 305 C00158 HMDB00094 2714 3-aminoisobutyrate Nucleotide "Pyrimidine Metabolism, Thymine containing" M01566 LC/MS Pos Early 1114 2215 104.0706 10569-72-9;214139-20-5 64956 58481 C05145 HMDB03911 148 vanillylmandelate (VMA) Amino Acid Phenylalanine and Tyrosine Metabolism M01567 LC/MS Neg 1111 941 197.0456 55-10-7 1245 1207 C05584 HMDB00291 841 glycerate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" M01572 LC/MS Polar 1052 2070.4 105.0193 600-19-1 752 732 C00258 HMDB00139 26 N-acetylalanine Amino Acid Alanine and Aspartate Metabolism M01585 LC/MS Neg 1110 861.2 130.051 97-69-8 88064 79449 C02847 HMDB00766 255 N-acetylleucine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M01587 LC/MS Neg 1082 2400 172.0979 1188-21-2 70912 64075 C02710 HMDB11756 312 N-acetylmethionine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M01589 LC/MS Neg 1083 1787 190.0543 65-82-7 448580 395338 C02712 HMDB11745 296 N-acetylvaline Amino Acid "Leucine, Isoleucine and Valine Metabolism" M01591 LC/MS Neg 1084 1704 158.0823 96-81-1 66789 60154 HMDB11757 1489 phosphoethanolamine Lipid Phospholipid Metabolism M01600 LC/MS Pos Early 1026 700 142.0264 1071-23-4 1015 990 C00346 HMDB00224 2660 urate Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" M01604 LC/MS Neg 1134 757.1 167.0211 69-93-2;120K5305 1175 NA C00366 HMDB00289 2004 ursodeoxycholate Lipid Secondary Bile Acid Metabolism M01605 LC/MS Neg 1135 5055 391.2854 128-13-2 31401 29131 C07880 HMDB00946 346 arginine Amino Acid Urea cycle; Arginine and Proline Metabolism M01638 LC/MS Pos Early 231 2825 175.119 1119-34-2 232 227 C00062 HMDB00517 1034 caprate (10:0) Lipid Medium Chain Fatty Acid M01642 LC/MS Neg 888 5090.7 171.1391 112-37-8 2969 2863 C01571 HMDB00511 1014 fumarate Energy TCA Cycle M01643 LC/MS Polar 330 3084 115.0037 100-17-8 444972 10197150 C00122 HMDB00134 1031 heptanoate (7:0) Lipid Medium Chain Fatty Acid M01644 LC/MS Neg 925 3670 129.0921 111-14-8 8094 7803 C17714 HMDB00666 1037 laurate (12:0) Lipid Medium Chain Fatty Acid M01645 LC/MS Neg 181 5300 199.1704 143-07-7 3893 3756 C02679 HMDB00638 9 serine Amino Acid "Glycine, Serine and Threonine Metabolism" M01648 LC/MS Pos Early 503 1239 106.0499 56-45-1 5951 5736 C00065 HMDB00187 304 valine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M01649 LC/MS Pos Early 566 2479 118.0863 72-18-4 6287 6050 C00183 HMDB00883 131 4-hydroxyphenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism M01669 LC/MS Neg 1141 1690.1 179.035 156-39-8 979 954 C01179 HMDB00707 347 urea Amino Acid Urea cycle; Arginine and Proline Metabolism M01670 LC/MS Pos Early 533 700 121.072 57-13-6 1176 1143 C00086 HMDB00294 1891 cortisol Lipid Steroid M01712 LC/MS Neg 356 4713.2 361.202 50-23-7 5754 NA C00735 HMDB00063 1965 cortisone Lipid Steroid M01769 LC/MS Neg 273 4572.5 359.1864 53-06-5 222786 361685 C00762 HMDB02802 2886 retinol (Vitamin A) Cofactors and Vitamins Vitamin A Metabolism M01806 LC/MS Pos Late 498 1636 269.2264 68-26-8 445354 393012 C00473 HMDB00305 328 cysteine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M01868 LC/MS Pos Early 800 1488 122.027 52-90-4;56-89-3 5862 5653 C00097 HMDB00574 360 proline Amino Acid Urea cycle; Arginine and Proline Metabolism M01898 LC/MS Pos Early 480 1603 116.0706 147-85-3 145742 128566 C00148 HMDB00162 2788 quinolinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism M01899 LC/MS Pos Early 182 845 168.0291 89-00-9 1066 1037 C03722 HMDB00232 338 taurine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M02125 LC/MS Pos Early 512 660 126.022 107-35-7 1123 1091 C00245 HMDB00251 361 citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism M02132 LC/MS Pos Early 391 1520 176.103 372-75-8 9750 810 C00327 HMDB00904 2650 inosine 5'-monophosphate (IMP) Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" M02133 LC/MS Pos Early 362 650 349.0544 4691-65-0 8582 5482599 C00130 HMDB00175 2744 flavin adenine dinucleotide (FAD) Cofactors and Vitamins Riboflavin Metabolism M02134 LC/MS Neg 327 2425 784.1499 146-14-5;84366-81-4 643975 559059 C00016 HMDB01248 2799 biliverdin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism M02137 LC/MS Neg 250 4695.6 581.2406 55482-27-4;55482-27-4 5353439 10628548 C00500 HMDB01008 429 gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid M02730 LC/MS Pos Early 1140 1430 276.119 10148-81-9 150914 133013 C05283 HMDB11738 429 gamma-glutamyltyrosine Peptide Gamma-glutamyl Amino Acid M02734 LC/MS Neg 1102 1240 309.1092 7432-23-7 94340 85142 HMDB11741 192 thyroxine Amino Acid Phenylalanine and Tyrosine Metabolism M02761 LC/MS Neg 1094 4808 775.6794 51-48-9 5819 5614 C01829 HMDB01918 322 N-formylmethionine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M02829 LC/MS Neg 194 1543.8 176.0387 4289-98-9 439750 388809 C03145 HMDB01015 2598 "adenosine 3',5'-cyclic monophosphate (cAMP)" Nucleotide "Purine Metabolism, Adenine containing" M02831 LC/MS Neg 207 1952.2 328.0452 60-92-4 6076 268 C00575 HMDB00058 2581 hypoxanthine Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" M03127 LC/MS Neg 171 1291.2 135.0312 68-94-0 790 768 C00262 HMDB00157 6 betaine Amino Acid "Glycine, Serine and Threonine Metabolism" M03141 LC/MS Pos Early 799 1064 118.0863 107-43-7 247 24219951173 C00719 HMDB00043 2653 xanthine Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" M03147 LC/MS Polar 1004 2023 151.0262 69-89-6 1188 1151 C00385 HMDB00292 2684 3-ureidopropionate Nucleotide "Pyrimidine Metabolism, Uracil containing" M03155 LC/MS Pos Early 1053 875 133.0608 462-88-4 111 109 C02642 HMDB00026 333 alpha-ketobutyrate Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M04968 LC/MS Neg 796 949.2 101.0244 600-18-0 58 2829426 C00109 HMDB00005 5 dimethylglycine Amino Acid "Glycine, Serine and Threonine Metabolism" M05086 LC/MS Pos Early 806 1104 104.0706 1118-68-9 673 653 C01026 HMDB00092 154 3-methoxytyrosine Amino Acid Phenylalanine and Tyrosine Metabolism M12017 LC/MS Pos Early 1342 2555 212.0917 300-48-1 1670 8948 HMDB01434 3406 4-acetamidophenol Xenobiotics Drug M12032 LC/MS Neg 1383 2173.7 150.0561 103-90-2 1983 1906 C06804 HMDB01859 3544 naproxen Xenobiotics Drug M12122 LC/MS Neg 1384 4155 229.087 22204-53-1 156391 137720 C01517 HMDB01923 265 beta-hydroxyisovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M12129 LC/MS Neg 1442 1027 117.0557 625-08-1 69362 62571 HMDB00754 1995 taurodeoxycholate Lipid Secondary Bile Acid Metabolism M12261 LC/MS Neg 1668 5257.4 498.2895 207737-97-1 2733768 2015539 C05463 HMDB00896 1710 glycerol Lipid Glycerolipid Metabolism M15122 LC/MS Neg 1254 758 91.0401 56-81-5 753 733 C00116 HMDB00131 225 kynurenine Amino Acid Tryptophan Metabolism M15140 LC/MS Pos Early 100000265 2739 209.0921 2922-83-0 161166 141580 C00328 HMDB00684 3208 tartarate Xenobiotics Food Component/Plant M15336 LC/MS Neg 100000295 615.3 149.0092 87-69-4;6106-24-7 444305 852 C00898 HMDB00956 975 glucuronate Carbohydrate Aminosugar Metabolism M15443 LC/MS Polar 100000257 3233.3 193.0354 207300-70-7 444791 58552 C00191 HMDB00127 1281 carnitine Lipid Carnitine Metabolism M15500 LC/MS Pos Early 100000007 1978 162.1125 461-05-2 10917 10455 C00318 HMDB00062 1456 choline Lipid Phospholipid Metabolism M15506 LC/MS Pos Early 1256 1961 104.107 67-48-1 305 149278 C00114 HMDB00097 901 maltose Carbohydrate Glycogen Metabolism M15586 LC/MS Polar 913 3329.4 387.1144 6363-53-7 10991489 388469 C00208 HMDB00163 2679 N1-methyladenosine Nucleotide "Purine Metabolism, Adenine containing" M15650 LC/MS Pos Early 1242 2120 282.1197 15763-06-1 27476 4573813 C02494 HMDB03331 3006 2-isopropylmalate Xenobiotics Food Component/Plant M15667 LC/MS Polar 100000409 2605 175.0612 3237-44-3 77 76 C02504 HMDB00402 286 3-methyl-2-oxovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M15676 LC/MS Neg 100000036 2064.2 129.0557 1460-34-0;51829-07-3 47 46 C00671 HMDB03736 58 3-methylhistidine Amino Acid Histidine Metabolism M15677 LC/MS Neg 100000042 906.3 168.0779 368-16-1 64969 58494 C01152 HMDB00479 232 xanthurenate Amino Acid Tryptophan Metabolism M15679 LC/MS Pos Early 100000015 2236 206.0448 59-007 5699 5497 C02470 HMDB00881 408 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism M15681 LC/MS Pos Early 100000096 2320 146.0924 463-003;463-00-3 500 486 C01035 HMDB03464 84 5-hydroxylysine Amino Acid Lysine Metabolism M15685 LC/MS Pos Early 100000054 2790 163.1077 13204-98-3 1029 1002 C16741 HMDB00450 1166 pimelate (heptanedioate) Lipid "Fatty Acid, Dicarboxylate" M15704 LC/MS Polar 100000101 2745 159.0663 111-16-0 385 376 C02656 HMDB00857 323 cystathionine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M15705 LC/MS Pos Early 310 2270 223.0747 535-34-2 439258 811 C02291 HMDB00099 67 imidazole lactate Amino Acid Histidine Metabolism M15716 LC/MS Pos Early 100000263 2040 157.0608 14403-45-3 440129 389128 C05568 HMDB02320 41 N-acetylglutamate Amino Acid Glutamate Metabolism M15720 LC/MS Pos Early 100000282 1050 190.071 8/3/5817 70914 1266066 C00624 HMDB01138 1184 suberate (octanedioate) Lipid "Fatty Acid, Dicarboxylate" M15730 LC/MS Neg 100000016 804.3 173.0819 505-48-6 10457 10025 C08278 HMDB00893 3326 4-acetamidophenylglucuronide Xenobiotics Drug M15736 LC/MS Neg 100000043 1400 326.0881 120595-80-4 83944 3239926 HMDB10316 275 methylsuccinate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M15745 LC/MS Polar 2051 2800 131.035 498-21-5 10349 9922 HMDB01844 183 3-phenylpropionate (hydrocinnamate) Amino Acid Phenylalanine and Tyrosine Metabolism M15749 LC/MS Neg 100000010 2860 149.0608 501-52-0 107 10181339 C05629 HMDB00764 2898 hippurate Xenobiotics Benzoate Metabolism M15753 LC/MS Neg 100000014 2106.9 178.051 495-69-2 464 451 C01586 HMDB00714 294 ethylmalonate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M15765 LC/MS Polar 2054 2785 131.035 601-75-2 11756 11263 HMDB00622 867 ribitol Carbohydrate Pentose Metabolism M15772 LC/MS Polar 100000406 1789.6 151.0612 488-81-3 6912 10254628 C00474 HMDB00508 2910 benzoate Xenobiotics Benzoate Metabolism M15778 LC/MS Neg 100000008 1750 121.0295 65-85-0 243 238 C00180 HMDB01870 116 phenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism M15958 LC/MS Neg 100000011 2150 135.0452 103-82-2 999 10181341 C07086 HMDB00209 1485 glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism M15990 LC/MS Pos Early 100000269 672 258.1101 28319-77-9 71920 571409 C00670 HMDB00086 1834 sphingosine Lipid Sphingolipid Metabolism M17747 LC/MS Pos Late 297 1393 300.2897 123-78-4 5353955 4510275 C00319 HMDB00252 1757 sphinganine Lipid Sphingolipid Metabolism M17769 LC/MS Pos Late 313 1413 302.3054 3102-56-5 3126 3014 C00836 HMDB00269 3330 ibuprofen Xenobiotics Drug M17799 LC/MS Neg 1487 4925 205.1234 15687-27-1 3672 3544 D00126 HMDB01925 1106 dihomo-linoleate (20:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) M17805 LC/MS Neg 1231 5730 307.2643 2091-39-6 6439848 4944228 C16525 HMDB05060 1294 2-hydroxystearate Lipid "Fatty Acid, Monohydroxy" M17945 LC/MS Neg 1239 5695 299.2592 629-22-1 69417 62625 C03045 421 gamma-glutamylhistidine Peptide Gamma-glutamyl Amino Acid M18245 LC/MS Pos Early 1235 2740 285.1194 37460-15-4 7017195 5380197 2889 paraxanthine Xenobiotics Xanthine Metabolism M18254 LC/MS Neg 100000453 2279 179.0575 611-59-6 4687 4525 C13747 HMDB01860 2902 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism M18281 LC/MS Neg 1869 2184 194.0459 487-54-7 10253 9835 C07588 HMDB00840 3258 quinate Xenobiotics Food Component/Plant M18335 LC/MS Polar 100000442 2432.9 191.0561 77-95-2 6508 10246715 C00296 HMDB03072 219 indolelactate Amino Acid Tryptophan Metabolism M18349 LC/MS Neg 100000463 2286 204.0666 832-97-3 92904 83867 C02043 HMDB00671 1171 azelate (nonanedioate) Lipid "Fatty Acid, Dicarboxylate" M18362 LC/MS Polar 2029 2520 187.0976 123-99-9 2266 2179 C08261 HMDB00784 407 "cys-gly, oxidized" Amino Acid Glutathione Metabolism M18368 LC/MS Pos Early 1224 2947 355.0741 7729-20-6 333293 295316 433 gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid M18369 LC/MS Neg 1268 1685 259.1299 2566-39-4 151023 133115 HMDB11171 325 methionine sulfoxide Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M18374 LC/MS Pos Early 100000039 1272 166.0533 3226-65-1 158980 139840 C02989 HMDB02005 2890 theobromine Xenobiotics Xanthine Metabolism M18392 LC/MS Pos Early 100000445 1600 181.072 83-67-0 5429 5236 C07480 HMDB02825 2891 theophylline Xenobiotics Xanthine Metabolism M18394 LC/MS Neg 100000437 2356.9 179.0575 58-55-9 2153 2068 C07130 HMDB01889 1077 eicosapentaenoate (EPA; 20:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) M18467 LC/MS Neg 2050 5450 301.2173 10-2005-9;10417-94-4 446284 393682 C06428 HMDB01999 1976 glycocholate Lipid Primary Bile Acid Metabolism M18476 LC/MS Neg 342 5163 464.3018 475-31-0;863-57-0 10140 9734 C01921 HMDB00138 2064 glycodeoxycholate Lipid Secondary Bile Acid Metabolism M18477 LC/MS Pos Late 100000436 1302 450.3214 360-65-6 3035026 NA C05464 HMDB00631 2050 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism M18494 LC/MS Neg 1629 5250 498.2895 6009-98-9 387316 343282 C05465 HMDB00951 2047 taurocholate Lipid Primary Bile Acid Metabolism M18497 LC/MS Neg 1648 5150 514.2844 145-42-6 6675 NA C05122 HMDB00036 1494 "1,2-dipalmitoyl-GPC (16:0/16:0)" Lipid Phospholipid Metabolism M19130 LC/MS Pos Late 100000657 2365 734.5694 63-89-8 452110 398235 HMDB00564 1538 "1,2-distearoyl-GPC (18:0/18:0)" Lipid Phospholipid Metabolism M19132 LC/MS Pos Late 100000660 3066 790.632 816-94-4 94190 85004 1535 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) Lipid Phospholipid Metabolism M19258 LC/MS Pos Late 100000672 2147 706.5381 129657 114798 1493 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) Lipid Phospholipid Metabolism M19263 LC/MS Pos Late 1526 2509 718.5381 26662-94-2 5283496 4446615 HMDB05320 1710 1-stearoyl-GPI (18:0) Lipid Lysolipid M19324 LC/MS Neg 100000656 5794.3 599.3202 796963-93-4 21403067 HMDB61696 1761 stearoyl sphingomyelin (d18:1/18:0) Lipid Sphingolipid Metabolism M19503 LC/MS Pos Late 1538 2400 731.6062 85187-10-6;85187-10-6 6453725 4956085 C00550 HMDB01348 2070 1-palmityl-GPC (O-16:0) Lipid Lyso-phospho-ether M20458 LC/MS Pos Late 100000611 1573 482.3605 52691-62-0 3983 3845 818 "1,5-anhydroglucitol (1,5-AG)" Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" M20675 LC/MS Neg 100000580 802 163.0612 154-58-5 64960 NA C07326 HMDB02712 1165 maleate Lipid "Fatty Acid, Dicarboxylate" M20676 LC/MS Polar 100000707 2510 115.0037 110-16-7 444266 392248 C01384 HMDB00176 3288 tartronate (hydroxymalonate) Xenobiotics Bacterial/Fungal M20693 LC/MS Neg 100000840 610 118.9986 80-69-3 45 44 C02287 HMDB35227 2758 oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism M20694 LC/MS Neg 100000841 603 88.988 144-62-7 971 946 C00209 HMDB02329 3174 erythritol Xenobiotics Food Component/Plant M20699 LC/MS Polar 100000846 1491 167.0561 149-32-6 222285 13835932 C00503 HMDB02994 3774 iminodiacetate (IDA) Xenobiotics Chemical M21025 LC/MS Pos Early 100000900 808 134.0448 142-73-4 8897 8557 C19911 HMDB11753 1721 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol M21127 LC/MS Neg 100000827 6400 255.2329 542-44-9 14900 14201 HMDB31074 2846 4-hydroxybenzoate Xenobiotics Benzoate Metabolism M21133 LC/MS Neg 100000862 820 137.0244 99-96-7 135 132 C00156 HMDB00500 3185 saccharin Xenobiotics Food Component/Plant M21151 LC/MS Neg 100000870 1999.7 181.9917 81-07-2 5143 4959 D01085 HMDB29723 1791 1-oleoylglycerol (18:1) Lipid Monoacylglycerol M21184 LC/MS Neg 100000924 6500 281.2486 111-03-5 5283468 4446588 HMDB11567 1727 2-oleoylglycerol (18:1) Lipid Monoacylglycerol M21232 LC/MS Neg 100000943 6200 281.2486 3443-84-3 5319879 4478086 1297 3-hydroxyoctanoate Lipid "Fatty Acid, Monohydroxy" M22001 LC/MS Neg 100000773 3446 159.1027 88930-08-9 26613 24791 HMDB01954 1309 2-hydroxyoctanoate Lipid "Fatty Acid, Monohydroxy" M22036 LC/MS Neg 100000743 3736.8 159.1027 617-73-2 94180 84994 HMDB02264 1318 3-hydroxydecanoate Lipid "Fatty Acid, Monohydroxy" M22053 LC/MS Neg 100000997 4634.7 187.134 5561-87-5 26612 24790 HMDB02203 257 4-methyl-2-oxopentanoate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M22116 LC/MS Neg 100000551 2170 129.0557 816-66-0 70 69 C00233 HMDB00695 112 phenyllactate (PLA) Amino Acid Phenylalanine and Tyrosine Metabolism M22130 LC/MS Neg 100000774 2208 165.0557 828-01-3 3848 3715 C05607 HMDB00779 302 alpha-hydroxyisocaproate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M22132 LC/MS Neg 100000706 1840 131.0714 10303-64-7 83697 75520 C03264 HMDB00746 353 homoarginine Amino Acid Urea cycle; Arginine and Proline Metabolism M22137 LC/MS Pos Early 100000961 2882 189.1346 156-86-5 9085 8732 C01924 HMDB00670 354 homocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism M22138 LC/MS Polar 100000963 3006.8 188.1041 1190-49-4 65072 58582 C02427 HMDB00679 774 bradykinin Peptide Polypeptide M22154 LC/MS Pos Late 100000967 792 530.788 58-82-2 439201 388341 C00306 HMDB04246 3674 EDTA Xenobiotics Chemical M22163 LC/MS Neg 100001002 643 291.0834 60-00-4 6049 5826 C00284 HMDB15109 333 cysteine s-sulfate Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M22176 LC/MS Polar 100000808 2273 199.9693 1637-71-4 115015 102939 C05824 HMDB00731 32 N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism M22185 LC/MS Neg 100000787 620.5 174.0408 997-55-7;997-55-7 65065 58576 C01042 HMDB00812 691 pyroglutamylglutamine Peptide Dipeptide M22194 LC/MS Neg 100000966 855 256.0939 109481-23-4 21403081 3286 theanine Xenobiotics Food Component/Plant M22206 LC/MS Neg 100000784 1180 173.0932 3081-61-6 439378 388498 C01047 HMDB34365 2045 cholate Lipid Primary Bile Acid Metabolism M22842 LC/MS Neg 136 5165 407.2803 81-25-4 221493 NA C00695 HMDB00619 1793 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol M27447 LC/MS Neg 100001040 6477 279.2329 2277-28-3 5283469 4446589 213 indoleacetate Amino Acid Tryptophan Metabolism M27513 LC/MS Neg 100001034 2200 174.0561 6505-45-9 802 780 C00954 HMDB00197 2733 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism M27665 LC/MS Pos Early 55 1940 137.0709 1005-24-9 10129985 8305504 C02918 HMDB00699 217 3-indoxyl sulfate Amino Acid Tryptophan Metabolism M27672 LC/MS Neg 100000467 2222.2 212.0023 2642-37-7 10258 9840 HMDB00682 2 N-acetylglycine Amino Acid "Glycine, Serine and Threonine Metabolism" M27710 LC/MS Neg 100001006 731 116.0353 543-24-8 10972 10507 HMDB00532 385 creatine Amino Acid Creatine Metabolism M27718 LC/MS Pos Early 1221 1947 132.0768 57-00-1 586 566 C00300 HMDB00064 961 galactonate Carbohydrate "Fructose, Mannose and Galactose Metabolism" M27719 LC/MS Polar 100001026 3085 195.051 299-28-5 128869 114198 C00880 HMDB00565 857 ribonate Carbohydrate Pentose Metabolism M27731 LC/MS Polar 100001007 2425 165.0405 8/3/5336 5460677 4574162 C01685 HMDB00867 2828 threonate Cofactors and Vitamins Ascorbate and Aldarate Metabolism M27738 LC/MS Polar 100001022 2384 135.0299 70753-61-6 151152 133224 C01620 HMDB00943 57 1-methylhistidine Amino Acid Histidine Metabolism M30460 LC/MS Neg 100001051 1227 168.0779 332-80-9 92105 83153 C01152 HMDB00001 3225 N-(2-furoyl)glycine Xenobiotics Food Component/Plant M31536 LC/MS Neg 100001086 1525.8 168.0302 5657-19-2;5657-19-2 21863 20549 HMDB00439 19 O-acetylhomoserine Amino Acid "Glycine, Serine and Threonine Metabolism" M31539 LC/MS Polar 100001129 1850 160.0615 7540-67-2 439389 388506 C01077 818 DSGEGDFXAEGGGVR* Peptide Fibrinogen Cleavage Peptide M31548 LC/MS Neg 100001323 2535 731.3168 21403111 2823 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism M31555 LC/MS Neg 100001121 2185 182.0459 82-82-6 6723 6467 C00847 HMDB00017 1907 androsterone sulfate Lipid Steroid M31591 LC/MS Neg 100001073 5022 369.1741 2479-86-9 159663 19988780 HMDB02759 1181 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) Lipid "Fatty Acid, Dicarboxylate" M31787 LC/MS Neg 100001178 2840 239.0925 86879-39-2 123979 110498 HMDB61112 1240 butyrylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) M31850 LC/MS Neg 100001151 1470 144.0666 20208-73-5 88412 79766 HMDB00808 1999 glycolithocholate Lipid Secondary Bile Acid Metabolism M31912 LC/MS Neg 100001064 5357.1 432.3119 474-74-8 115245 103116 C15557 HMDB00698 1259 propionylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) M31932 LC/MS Neg 100001150 960 130.051 21709-90-0 98681 89122 HMDB00783 1178 2-hydroxyadipate Lipid "Fatty Acid, Dicarboxylate" M31934 LC/MS Polar 100001153 3000 161.0455 18294-85-4 193530 167943 C02360 HMDB00321 1305 5-hydroxyhexanoate Lipid "Fatty Acid, Monohydroxy" M31938 LC/MS Neg 100001148 1267 131.0714 44843-89-2 170748 149280 HMDB00525 1319 3-hydroxysebacate Lipid "Fatty Acid, Monohydroxy" M31943 LC/MS Neg 100001145 1282.1 217.1081 73141-46-5 3017884 2285525 HMDB00350 129 3-(4-hydroxyphenyl)lactate Amino Acid Phenylalanine and Tyrosine Metabolism M32197 LC/MS Neg 240 1379 181.0506 6482-98-0 9378 9010 C03672 HMDB00755 1256 acetylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M32198 LC/MS Pos Early 100000802 2282 204.123 5080-50-2 1 5406074 C02571 HMDB00201 368 trans-4-hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism M32306 LC/MS Pos Early 1001 1064 132.0655 51-35-4 5810 5605 C01157 HMDB00725 1260 hexanoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M32328 LC/MS Pos Early 100000781 3308 260.1856 6920-35-0 6426853 4932273 HMDB00705 2595 adenosine 5'-monophosphate (AMP) Nucleotide "Purine Metabolism, Adenine containing" M32342 LC/MS Pos Early 209 1013 348.0704 149022-20-8 6083 10239183 C00020 HMDB00045 2049 glycochenodeoxycholate Lipid Primary Bile Acid Metabolism M32346 LC/MS Pos Late 1628 1270 450.3214 16564-43-5 12544 NA C05466 HMDB00637 73 1-methylimidazoleacetate Amino Acid Histidine Metabolism M32350 LC/MS Pos Early 100001208 2064 141.0659 2625-49-2 75810 68319 C05828 HMDB02820 986 N-acetylneuraminate Carbohydrate Aminosugar Metabolism M32377 LC/MS Pos Early 1162 660 310.1133 131-48-6 439197 10292217 C00270 HMDB00230 1175 dodecanedioate Lipid "Fatty Acid, Dicarboxylate" M32388 LC/MS Neg 100001102 2990 229.1445 693-23-2 12736 12213 C02678 HMDB00623 119 N-acetyltyrosine Amino Acid Phenylalanine and Tyrosine Metabolism M32390 LC/MS Neg 100001104 1680 222.0772 537-55-3 68310 61606 HMDB00866 2968 "1,3-dimethylurate" Xenobiotics Xanthine Metabolism M32391 LC/MS Neg 100001106 1671.4 195.0524 944-73-0 70346 63527 HMDB01857 703 pyroglutamylvaline Peptide Dipeptide M32394 LC/MS Neg 100001132 1755 227.1037 21282-10-0 152416 134331 293 3-hydroxy-2-ethylpropionate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M32397 LC/MS Neg 100001170 975 117.0557 4374-62-3 188979 164207 HMDB00396 1172 sebacate (decanedioate) Lipid "Fatty Acid, Dicarboxylate" M32398 LC/MS Neg 100001211 1788 201.1132 111-20-6 5192 5004 C08277 HMDB00792 2809 trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism M32401 LC/MS Pos Early 100001092 1388 138.055 535-83-1 5570 5369 C01004 HMDB00875 215 indolepropionate Amino Acid Tryptophan Metabolism M32405 LC/MS Neg 100001083 2795 188.0717 830-96-6 3744 3613 HMDB02302 1255 butyrylcarnitine Lipid Fatty Acid Metabolism (also BCAA Metabolism) M32412 LC/MS Pos Early 100001054 2860 232.1543 25576-40-3 439829 184820 C02862 HMDB02013 1105 docosadienoate (22:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) M32415 LC/MS Neg 100001182 6034 335.2956 7370-49-2 5282807 4445934 C16533 HMDB61714 1080 docosatrienoate (22:3n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) M32417 LC/MS Neg 100001195 5823 333.2799 59708-86-0 5312556 4471981 C16534 HMDB02823 1041 myristoleate (14:1n5) Lipid Long Chain Fatty Acid M32418 LC/MS Neg 100001198 5346.9 225.186 544-64-9 5281119 4444564 C08322 HMDB02000 1970 dehydroisoandrosterone sulfate (DHEA-S) Lipid Steroid M32425 LC/MS Neg 100000792 4745 367.1585 651-48-9 12594 12074 C04555 HMDB01032 2973 3-methylxanthine Xenobiotics Xanthine Metabolism M32445 LC/MS Neg 100001108 1700 165.0418 1076-22-8 70639 63805 C16357 HMDB01886 1258 propionylcarnitine Lipid Fatty Acid Metabolism (also BCAA Metabolism) M32452 LC/MS Pos Early 100001162 2590 218.1387 17298-37-2 107738 96904 C03017 HMDB00824 1300 3-hydroxylaurate Lipid "Fatty Acid, Monohydroxy" M32457 LC/MS Neg 100001112 5175 215.1653 53941-38-1 94216 85026 HMDB00387 1222 oleamide Lipid "Fatty Acid, Amide" M32458 LC/MS Neg 1504 6581 280.2646 301-02-0 5283387 4446508 C19670 HMDB02117 1043 caproate (6:0) Lipid Medium Chain Fatty Acid M32489 LC/MS Neg 926 2713.7 115.0765 142-62-1 8892 8552 C01585 HMDB00535 1032 caprylate (8:0) Lipid Medium Chain Fatty Acid M32492 LC/MS Neg 932 4362 143.1078 124-07-2 379 370 C06423 HMDB00482 1036 10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid M32497 LC/MS Neg 100001197 5085.8 183.1391 1333-28-4 10771160 1092 docosapentaenoate (n3 DPA; 22:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) M32504 LC/MS Neg 100001181 5571 329.2486 2234-74-4 6441454 NA C16513 HMDB01976 138 phenol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M32553 LC/MS Neg 100001510 2156 172.9914 937-34-8 74426 67018 C02180 HMDB60015 1881 pregnen-diol disulfate* Lipid Steroid M32562 LC/MS Neg 100001993 3868 238.0775 NA NA X - 11261 Unknown M32578 LC/MS Pos Late NA 870 286.2008 NA 2797 "bilirubin (E,E)*" Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism M32586 LC/MS Neg 100001950 4294 583.2562 114-25-0 5315454 4474753 2022 glycocholenate sulfate* Lipid Secondary Bile Acid Metabolism M32599 LC/MS Neg 100001989 4750 254.6229 NA 1951 pregn steroid monosulfate* Lipid Steroid M32619 LC/MS Neg 100002067 5000 397.2054 1247-64-9 13465233 2000 glycolithocholate sulfate* Lipid Secondary Bile Acid Metabolism M32620 LC/MS Neg 100001657 5011 255.6307 15324-64-8 72222 65188 C11301 HMDB02639 NA X - 11381 Unknown M32698 LC/MS Pos Early NA 2331 186.1123 NA 2023 taurocholenate sulfate Lipid Secondary Bile Acid Metabolism M32807 LC/MS Neg 100001990 4750 279.6142 NA 1636 2-arachidonoyl-GPE (20:4)* Lipid Lysolipid M32815 LC/MS Neg 100001674 5793 500.2783 NA 1937 andro steroid monosulfate (1)* Lipid Steroid M32827 LC/MS Neg 100002152 3871 383.1534 NA C04555 HMDB02759 NA X - 11540 Unknown M32857 LC/MS Pos Late NA 1200 342.2633 NA 1089 adrenate (22:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) M32980 LC/MS Neg 100001193 5678 331.2643 2091-25-0 5497181 4445971 C16527 HMDB02226 3196 homostachydrine* Xenobiotics Food Component/Plant M33009 LC/MS Pos Early 100001550 1750 158.1176 1195-94-4 441447 390180 C08283 HMDB33433 NA X - 11787 Unknown M33132 LC/MS Pos Early NA 2319 148.0968 NA NA X - 11795 Unknown M33140 LC/MS Pos Early NA 2556 148.0968 NA 3327 2-methoxyacetaminophen glucuronide* Xenobiotics Drug M33161 LC/MS Neg 100001795 1633 356.0987 NA 3401 2-hydroxyacetaminophen sulfate* Xenobiotics Drug M33173 LC/MS Neg 100001791 1674 246.0078 NA 1609 1-arachidonoyl-GPC (20:4n6)* Lipid Lysolipid M33228 LC/MS Pos Late 100001551 1460 544.3398 21403155 C05208 HMDB10395 1588 1-palmitoleoyl-GPC (16:1)* Lipid Lysolipid M33230 LC/MS Pos Late 100001511 1450 494.3241 24779461 21403152 HMDB10383 437 gamma-glutamylthreonine* Peptide Gamma-glutamyl Amino Acid M33364 LC/MS Pos Early 100001314 1750 249.1081 5652-48-2 21403107 HMDB29159 3328 salicyluric glucuronide* Xenobiotics Drug M33384 LC/MS Neg 100001332 1463 370.078 21403117 1610 2-arachidonoyl-GPC (20:4)* Lipid Lysolipid M33387 LC/MS Neg 100001554 5965 618.3413 21403158 HMDB61699 426 gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid M33422 LC/MS Neg 100000491 1825 293.1143 7432-24-8 111299 99868 HMDB00594 307 isobutyrylcarnitine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M33441 LC/MS Pos Early 100001055 2810 232.1543 25518-49-4 168379 NA HMDB00736 2741 pseudouridine Nucleotide "Pyrimidine Metabolism, Uracil containing" M33442 LC/MS Polar 821 1929.3 243.0623 1445-07-4 15047 21403010 C02067 HMDB00767 1044 palmitoleate (16:1n7) Lipid Long Chain Fatty Acid M33447 LC/MS Neg 452 5475 253.2173 373-49-9 445638 393216 C08362 HMDB03229 1062 eicosenoate (20:1) Lipid Long Chain Fatty Acid M33587 LC/MS Neg 100001335 5950 309.2799 5282768 4445895 HMDB02231 1607 1-dihomo-linolenoyl-GPC (20:3n3 or 6)* Lipid Lysolipid M33821 LC/MS Pos Late 100001552 1520 546.3554 21403156 HMDB10394 1679 1-docosahexaenoyl-GPC (22:6)* Lipid Lysolipid M33822 LC/MS Pos Late 100001566 1455 568.3398 21403169 HMDB10404 1602 1-dihomo-linoleoyl-GPC (20:2)* Lipid Lysolipid M33871 LC/MS Pos Late 100001553 1577 548.3711 21403157 HMDB10392 NA X - 12459 Unknown M33904 LC/MS Pos Late NA 1060 302.2322 NA 434 gamma-glutamyl-epsilon-lysine Peptide Gamma-glutamyl Amino Acid M33934 LC/MS Pos Early 100001262 2717 276.1554 17105-15-6 65254;14284565 58747 HMDB03869 3171 piperine Xenobiotics Food Component/Plant M33935 LC/MS Pos Late 100001267 1168 286.1438 94-62-2 638024 553590 C03882 HMDB29377 1261 octanoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M33936 LC/MS Pos Late 100001247 950 288.2169 3671-77-0 123701 110274 C02838 HMDB00791 273 alpha-hydroxyisovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M33937 LC/MS Neg 100001300 1126 117.0557 600-37-3 99823 90190 HMDB00407 15 N-acetylthreonine Amino Acid "Glycine, Serine and Threonine Metabolism" M33939 LC/MS Neg 100001274 821.6 160.0615 17093-74-2 152204 3841173 1279 decanoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M33941 LC/MS Pos Late 100001251 1130 316.2482 1492-27-9 10245190 8420677 HMDB00651 58 N-acetylhistidine Amino Acid Histidine Metabolism M33946 LC/MS Pos Early 100001293 2065 198.0873 39145-52-3 75619 68142 C02997 HMDB32055 438 gamma-glutamyltryptophan Peptide Gamma-glutamyl Amino Acid M33947 LC/MS Neg 100001295 1960 332.1252 66471-20-3 3989307 2302065 HMDB29160 430 gamma-glutamylglycine Peptide Gamma-glutamyl Amino Acid M33949 LC/MS Pos Early 100001294 1535 205.0819 1948-29-4 165527 145071 HMDB11667 108 N-acetylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism M33950 LC/MS Neg 100001256 2597 206.0823 2018-61-3 74839 67404 C03519 HMDB00512 1283 myristoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M33952 LC/MS Pos Late 100001270 1350 372.3108 18822-89-4 53477791 4932274 HMDB05066 369 N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism M33953 LC/MS Pos Early 100001266 2245 217.1295 155-84-0 67427 60752 C02562 HMDB04620 561 glycylphenylalanine Peptide Dipeptide M33954 LC/MS Neg 100001268 2185 221.0932 3/7/3321 92953 83909 HMDB28848 1647 1-palmitoyl-GPC (16:0) Lipid Lysolipid M33955 LC/MS Pos Late 100001263 1525 496.3398 17364-16-8 86554 78064 HMDB10382 216 N-acetyltryptophan Amino Acid Tryptophan Metabolism M33959 LC/MS Neg 100001254 2630 245.0932 1218-34-4 700653 610602 C03137 HMDB13713 1654 1-stearoyl-GPC (18:0) Lipid Lysolipid M33961 LC/MS Pos Late 100001271 1606 524.3711 19420-57-6 497299 435389 HMDB10384 775 "bradykinin, hydroxy-pro(3)" Peptide Polypeptide M33962 LC/MS Pos Late 100001237 776 538.7854 37642-65-2 169947 148618 HMDB11728 292 N-acetylisoleucine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M33967 LC/MS Neg 100001276 2325 172.0979 3077-46-1 2802421 2081100 1038 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid M33968 LC/MS Neg 100001232 5224 197.1547 2430-94-6 5312378 4471803 HMDB00529 1090 stearidonate (18:4n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) M33969 LC/MS Neg 100001229 5395 275.2017 111174-40-4 5312508 4471933 C16300 HMDB06547 1047 10-heptadecenoate (17:1n7) Lipid Long Chain Fatty Acid M33971 LC/MS Neg 100001278 5555 267.233 29743-97-3 5312435 4471860 HMDB60038 1070 10-nonadecenoate (19:1n9) Lipid Long Chain Fatty Acid M33972 LC/MS Neg 100001277 5780 295.2643 73033-09-7 5312513 4471938 HMDB13622 1973 epiandrosterone sulfate Lipid Steroid M33973 LC/MS Neg 100001287 4855 369.1741 22229-22-7 21403101 C07635 HMDB00365 1984 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism M33983 LC/MS Neg 100001250 4774 514.2844 25696-60-0 168408 147312 HMDB00932 1902 campesterol Lipid Sterol M33997 LC/MS Pos Late 100001269 2873 383.3672 474-62-4 173183 151215 C01789 HMDB02869 1085 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Polyunsaturated Fatty Acid (n3 and n6) M34035 LC/MS Neg 100001337 5450 277.2173 5280934 4444437 C06426 HMDB03073 2082 hyocholate Lipid Secondary Bile Acid Metabolism M34093 LC/MS Neg 100001279 5046 407.2803 547-75-1 92805 21403098 C17649 HMDB00760 1718 1-arachidonoyl-GPI (20:4)* Lipid Lysolipid M34214 LC/MS Neg 100001654 5482 619.2889 NA HMDB61690 3403 3-(cystein-S-yl)acetaminophen* Xenobiotics Drug M34365 LC/MS Pos Early 100001797 2420 271.0747 5233914 4403253 3203 stachydrine Xenobiotics Food Component/Plant M34384 LC/MS Pos Early 100001296 1440 144.1019 4136-37-2 115244 103115 C10172 HMDB04827 2898 1-methylxanthine Xenobiotics Xanthine Metabolism M34389 LC/MS Neg 100001405 1568.8 165.0418 6136-37-4 80220 72464 C16358 HMDB10738 2900 7-methylxanthine Xenobiotics Xanthine Metabolism M34390 LC/MS Pos Early 100001396 1350 167.0564 552-62-5 68374 61660 C16353 HMDB01991 2966 1-methylurate Xenobiotics Xanthine Metabolism M34395 LC/MS Pos Early 100001400 1461 183.0513 708-79-2 69726 62926 C16359 HMDB03099 1457 choline phosphate Lipid Phospholipid Metabolism M34396 LC/MS Pos Early 267 700 184.0733 72556-74-2 1014 119298 C00588 HMDB01565 1796 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol M34397 LC/MS Neg 100001433 6450 303.2329 35474-99-8 5282281 4445452 C13857 HMDB11572 2970 "3,7-dimethylurate" Xenobiotics Xanthine Metabolism M34399 LC/MS Neg 100001398 1418.2 195.0524 13087-49-5 83126 74994 C16360 HMDB01982 2969 "1,7-dimethylurate" Xenobiotics Xanthine Metabolism M34400 LC/MS Neg 100001399 1578.6 195.0524 33868-03-0 91611 82720 C16356 HMDB11103 2976 5-acetylamino-6-formylamino-3-methyluracil Xenobiotics Xanthine Metabolism M34401 LC/MS Polar 100001402 1424 225.0629 85438-96-6 108214 97287 C16365 HMDB11105 2897 "1,3,7-trimethylurate" Xenobiotics Xanthine Metabolism M34404 LC/MS Neg 100001397 1985 209.068 5415-44-1 79437 71754 C16361 HMDB02123 262 isovalerylcarnitine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M34407 LC/MS Pos Early 100001393 3085 246.17 31023-24-2 6426851 4932271 HMDB00688 1270 stearoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M34409 LC/MS Pos Late 100001391 1485 428.3734 18822-91-8 6426855 21233653 HMDB00848 1597 1-linoleoyl-GPC (18:2) Lipid Lysolipid M34419 LC/MS Pos Late 100001395 1465 520.3398 11988421 10160888 C04100 HMDB10386 787 "bradykinin, des-arg(9)" Peptide Polypeptide M34420 LC/MS Neg 100001292 4250 902.453 15958-92-6 105044 94778 C00306 HMDB04246 2901 5-acetylamino-6-amino-3-methyluracil Xenobiotics Xanthine Metabolism M34424 LC/MS Polar 100001403 1710 197.068 19893-78-8 88299 79659 C16366 HMDB04400 1664 1-palmitoyl-GPA (16:0) Lipid Lysolipid M34428 LC/MS Neg 100001445 5600 409.2361 17618-08-5 6419701 4925335 C04036 HMDB00327 1765 sphingosine 1-phosphate Lipid Sphingolipid Metabolism M34445 LC/MS Pos Late 100000626 1375 380.256 26993-30-6 5283560 4446673 C06124 HMDB00277 422 gamma-glutamylisoleucine* Peptide Gamma-glutamyl Amino Acid M34457 LC/MS Neg 100001485 1635 259.1299 14253342 21403145 HMDB11170 1266 laurylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M34534 LC/MS Pos Late 100001392 1235 344.2795 25518-54-1 10427569 8602997 HMDB02250 269 isovalerylglycine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M35107 LC/MS Neg 100001452 1950 158.0823 16284-60-9 546304 475516 HMDB00678 2638 7-methylguanine Nucleotide "Purine Metabolism, Guanine containing" M35114 LC/MS Pos Early 100001456 2175 166.0723 578-76-7 11361 10883 C02242 HMDB00897 120 phenylacetylglutamine Amino Acid Phenylalanine and Tyrosine Metabolism M35126 LC/MS Pos Early 100001417 2145 265.1183 28047-15-6 92258 270643 C04148 HMDB06344 370 pro-hydroxy-pro Amino Acid Urea cycle; Arginine and Proline Metabolism M35127 LC/MS Pos Early 100001167 2128 229.1183 18684-24-7 11673055 9847785 HMDB06695 2742 5-methyluridine (ribothymidine) Nucleotide "Pyrimidine Metabolism, Uracil containing" M35136 LC/MS Neg 100001446 1778.1 257.0779 1463-10-1 445408 393058 HMDB00884 2644 "N2,N2-dimethylguanosine" Nucleotide "Purine Metabolism, Guanine containing" M35137 LC/MS Pos Early 100001412 2210 312.1303 2140-67-2 92919 83878 HMDB04824 2689 N6-carbamoylthreonyladenosine Nucleotide "Purine Metabolism, Adenine containing" M35157 LC/MS Neg 100001415 2164 411.127 24719-82-2 161466 141829 HMDB41623 403 cysteine-glutathione disulfide Amino Acid Glutathione Metabolism M35159 LC/MS Pos Early 100001437 2465 427.0952 13081-14-6 4247235 3455404 HMDB00656 1272 oleoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M35160 LC/MS Pos Late 100001501 1423 426.3578 38677-66-6 6441392;53477789 21403150 HMDB05065 2729 orotidine Nucleotide "Pyrimidine Metabolism, Orotate containing" M35172 LC/MS Polar 100001416 2250 287.0521 314-50-1 92751 83729 C01103 HMDB00788 1697 1-arachidonoyl-GPE (20:4n6)* Lipid Lysolipid M35186 LC/MS Pos Late 100001571 1450 502.2928 42607465 21403171 HMDB11517 1587 2-palmitoyl-GPC (16:0)* Lipid Lysolipid M35253 LC/MS Neg 100001562 6215 570.3413 15061532 21403165 HMDB61702 1660 2-linoleoyl-GPC (18:2)* Lipid Lysolipid M35257 LC/MS Neg 100001557 6013.2 594.3413 21403160 1645 1-palmitoyl-GPI (16:0)* Lipid Lysolipid M35305 LC/MS Neg 100001655 5564 571.2889 NA HMDB61695 2927 catechol sulfate Xenobiotics Benzoate Metabolism M35320 LC/MS Neg 100001605 1906 188.9863 4918-96-1 3083879 2341024 C00090 HMDB59724 3425 hydroquinone sulfate Xenobiotics Drug M35322 LC/MS Neg 100001604 1395 188.9863 123-31-9 161220 141624 C00530 HMDB02434 298 tiglylcarnitine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M35428 LC/MS Pos Early 100001597 2962 244.1543 64191-86-2 22833596 17216200 HMDB02366 1248 hexanoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) M35436 LC/MS Neg 100001527 2900 172.0979 24003-67-6 99463 89859 HMDB00701 300 isobutyrylglycine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M35437 LC/MS Neg 100001590 1420 144.0666 15926-18-8 10855600 9030891 HMDB00730 1227 2-methylmalonyl carnitine Lipid Fatty Acid Synthesis M35482 LC/MS Pos Early 100001596 2440 262.1285 149181-64-6 53481628 21403178 HMDB13133 2831 4-hydroxyhippurate Xenobiotics Benzoate Metabolism M35527 LC/MS Neg 100001423 1475 194.0459 2482-25-9 151012 133104 HMDB13678 1627 1-oleoyl-GPE (18:1) Lipid Lysolipid M35628 LC/MS Pos Late 100001569 1554 480.3085 89576-29-4 9547071 7826021 HMDB11506 1684 1-palmitoyl-GPE (16:0) Lipid Lysolipid M35631 LC/MS Pos Late 100001567 1544 454.2928 9547069 7826019 HMDB11503 180 3-(3-hydroxyphenyl)propionate Amino Acid Phenylalanine and Tyrosine Metabolism M35635 LC/MS Neg 100001624 1980 165.0557 621-54-5 91 89 C11457 HMDB00375 416 cysteinylglycine Amino Acid Glutathione Metabolism M35637 LC/MS Pos Early 278 2132 179.0485 19246-18-5 439498 58762 C01419 HMDB00078 3068 vanillate Xenobiotics Food Component/Plant M35639 LC/MS Neg 100001634 1100 167.035 121-34-6 8468 8155 C06672 HMDB00484 1192 tetradecanedioate Lipid "Fatty Acid, Dicarboxylate" M35669 LC/MS Neg 100001613 4000 257.1758 821-38-5 13185 12630 HMDB00872 1312 2-hydroxypalmitate Lipid "Fatty Acid, Monohydroxy" M35675 LC/MS Neg 100001579 5511.2 271.2279 764-67-0 92836 83805 HMDB31057 1193 hexadecanedioate Lipid "Fatty Acid, Dicarboxylate" M35678 LC/MS Neg 100001614 4615 285.2071 505-54-4 10459 10027 C19615 HMDB00672 1087 dihomo-linolenate (20:3n3 or n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) M35718 LC/MS Neg 100001739 5596 305.2486 17046-59-2 5280581 4471954 C03242 HMDB02925 3288 thymol sulfate Xenobiotics Food Component/Plant M36095 LC/MS Neg 100001757 4410 229.054 89-83-8 10709958 C09908 HMDB01878 2870 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism M36098 LC/MS Neg 100001755 3320 199.0071 2628-17-3 6426766 4932200 C05627 HMDB04072 2869 4-ethylphenylsulfate Xenobiotics Benzoate Metabolism M36099 LC/MS Neg 100001756 3580 201.0227 123-07-9 NA C13637 137 p-cresol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M36103 LC/MS Neg 100001315 2890 187.0071 3233-57-7 4615423 3806480 C01468 HMDB11635 1694 2-linoleoyl-GPE (18:2)* Lipid Lysolipid M36593 LC/MS Neg 100001776 5813 476.2783 NA 1652 1-linoleoyl-GPI (18:2)* Lipid Lysolipid M36594 LC/MS Neg 100001778 5494 595.2889 NA 1693 1-linoleoyl-GPE (18:2)* Lipid Lysolipid M36600 LC/MS Pos Late 100001570 1482 478.2928 52925130 21403170 HMDB11507 1650 1-oleoyl-GPI (18:1)* Lipid Lysolipid M36602 LC/MS Neg 100001777 5599 597.3045 NA 428 gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid M36738 LC/MS Pos Early 331 1775 277.103 1116-22-9 92865 83831 C05282 HMDB11737 292 2-hydroxy-3-methylvalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M36746 LC/MS Neg 100001541 1800 131.0714 488-15-3 164623 144317 HMDB00317 1280 deoxycarnitine Lipid Carnitine Metabolism M36747 LC/MS Pos Early 100001662 2052 146.1176 6249-56-5 134 705 C01181 HMDB01161 1163 3-methyladipate Lipid "Fatty Acid, Dicarboxylate" M36749 LC/MS Polar 100001765 2865 159.0663 1/3/3058 12292 11789 HMDB00555 81 N6-acetyllysine Amino Acid Lysine Metabolism M36752 LC/MS Neg 100001734 1059 187.1088 692-04-6 92832 83801 C02727 HMDB00206 1178 octadecanedioate Lipid "Fatty Acid, Dicarboxylate" M36754 LC/MS Neg 100001615 5043 313.2384 871-70-5 70095 63283 HMDB00782 1820 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) Lipid Sterol M36776 LC/MS Neg 100001609 5288.1 429.301 115538-85-7 3081085 2338765 C17337 HMDB12458 358 dimethylarginine (SDMA + ADMA) Amino Acid Urea cycle; Arginine and Proline Metabolism M36808 LC/MS Pos Early 100001810 2850 203.1503 102783-24-4 123831 110375 C03626 HMDB01539 147 o-cresol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M36845 LC/MS Neg 100001806 2796 187.0071 11615528 9790277 2002 taurolithocholate 3-sulfate Lipid Secondary Bile Acid Metabolism M36850 LC/MS Neg 100001658 5026.7 280.6221 64936-83-0 440071 389078 C03642 HMDB02580 1012 succinylcarnitine Energy TCA Cycle M37058 LC/MS Pos Early 100001948 2291 262.1285 NA 426 gamma-glutamylalanine Peptide Gamma-glutamyl Amino Acid M37063 LC/MS Pos Early 100001843 1986 219.0976 5875-41-2 440103 389104 HMDB29142 35 N-methylalanine Amino Acid Alanine and Aspartate Metabolism M37069 LC/MS Pos Early 100001823 1536 104.0706 600-21-5 5288725;6971259 4450824 C02721 HMDB01906 1308 alpha-hydroxycaproate Lipid "Fatty Acid, Monohydroxy" M37073 LC/MS Neg 100001723 1920 131.0714 6064-63-7 99824 90191 HMDB01624 10 N-acetylserine Amino Acid "Glycine, Serine and Threonine Metabolism" M37076 LC/MS Polar 100001851 2000 146.0459 97-14-3 65249 58744 HMDB02931 441 gamma-glutamyl-2-aminobutyrate Peptide Gamma-glutamyl Amino Acid M37092 LC/MS Pos Early 100001502 2380 233.1132 21403151 242 tryptophan betaine Amino Acid Tryptophan Metabolism M37097 LC/MS Pos Early 100001743 2673 247.1441 20671-76-5 442106 390633 C09213 HMDB61115 531 cyclo(leu-pro) Peptide Dipeptide M37104 LC/MS Pos Early 100001925 2591 211.1441 2873-36-1 7074739 5428292 1430 chiro-inositol Lipid Inositol Metabolism M37112 LC/MS Polar 100001859 3191.2 225.0616 643-12-9 10254647 C19891 HMDB34220 3301 4-allylphenol sulfate Xenobiotics Food Component/Plant M37181 LC/MS Neg 100001868 3805 213.0227 NA 1923 "5alpha-androstan-3alpha,17alpha-diol monosulfate" Lipid Steroid M37183 LC/MS Neg 100002008 5208 371.1898 NA 1931 "5alpha-androstan-3alpha,17beta-diol disulfate" Lipid Steroid M37184 LC/MS Neg 100002017 4275 225.0697 NA 2031 "5alpha-androstan-3alpha,17beta-diol monosulfate (2)" Lipid Steroid M37185 LC/MS Neg 100006005 5080 371.1898 NA 1991 "5alpha-androstan-3alpha,17beta-diol monosulfate (1)" Lipid Steroid M37186 LC/MS Neg 100002018 4925 371.1898 NA 1999 "5alpha-androstan-3beta,17alpha-diol disulfate" Lipid Steroid M37187 LC/MS Neg 100002021 4215 225.0697 NA 1932 "5alpha-androstan-3beta,17beta-diol disulfate" Lipid Steroid M37190 LC/MS Neg 100001987 3880 225.0697 571-20-0 242332 NA C12525 HMDB00493 1921 "5alpha-androstan-3beta,17beta-diol monosulfate (1)" Lipid Steroid M37191 LC/MS Neg 100002023 4635 371.1898 NA 1872 "5alpha-pregnan-3beta,20beta-diol monosulfate (1)" Lipid Steroid M37196 LC/MS Neg 100002009 5180 399.2211 NA 1878 "5alpha-pregnan-3beta,20alpha-diol disulfate" Lipid Steroid M37198 LC/MS Neg 100001988 3962 239.0853 NA 1875 "5alpha-pregnan-3beta,20alpha-diol monosulfate (2)" Lipid Steroid M37200 LC/MS Neg 100002014 5060 399.2211 NA 1986 "4-androsten-3beta,17beta-diol disulfate (1)" Lipid Steroid M37202 LC/MS Neg 100001992 3740 224.0618 10634 NA C04295 HMDB03818 1918 "4-androsten-3beta,17beta-diol disulfate (2)" Lipid Steroid M37203 LC/MS Neg 100001994 4065 224.0624 10634 NA C04295 HMDB03818 1912 "4-androsten-3alpha,17alpha-diol monosulfate (2)" Lipid Steroid M37207 LC/MS Neg 100002026 4712 369.1741 NA 1982 "4-androsten-3alpha,17alpha-diol monosulfate (3)" Lipid Steroid M37209 LC/MS Neg 100002027 5180 369.1741 NA 1978 "4-androsten-3beta,17beta-diol monosulfate (2)" Lipid Steroid M37210 LC/MS Neg 100002029 4500 369.1741 NA 1908 "4-androsten-3beta,17beta-diol monosulfate (1)" Lipid Steroid M37211 LC/MS Neg 100002028 4500 369.1741 521-17-5 NA HMDB03818 1676 1-docosapentaenoyl-GPC (22:5n3)* Lipid Lysolipid M37231 LC/MS Pos Late 100002063 1462 570.3554 NA 1175 2-hydroxyglutarate Lipid "Fatty Acid, Dicarboxylate" M37253 LC/MS Pos Early 100002070 958 131.0339 40951-21-1 43 42 C02630 HMDB00606 1585 1-pentadecanoyl-GPC (15:0)* Lipid Lysolipid M37418 LC/MS Pos Late 100002173 1474 482.3241 NA 366 N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism M37431 LC/MS Pos Early 100001956 1335 130.0863 475-11-6 557 541 2686 N-acetyl-beta-alanine Nucleotide "Pyrimidine Metabolism, Uracil containing" M37432 LC/MS Neg 100002102 773 130.051 3025-95-4 76406 68881 C01073 345 cysteine sulfinic acid Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M37443 LC/MS Pos Early 100002113 597 154.0169 207121-48-0 109 107 C00606 HMDB00996 3392 4-hydroxycoumarin Xenobiotics Drug M37445 LC/MS Neg 100002049 2470 161.0244 1076-38-6 54682930 10254753 C20414 1465 glycerophosphoethanolamine Lipid Phospholipid Metabolism M37455 LC/MS Pos Early 100001620 659 216.0632 33049-08-0 123874 110410 C01233 HMDB00114 3172 ergothioneine Xenobiotics Food Component/Plant M37459 LC/MS Pos Early 100002154 850 230.0958 58511-63-0 3032311 2297320 C05570 HMDB03045 3324 4-acetaminophen sulfate Xenobiotics Drug M37475 LC/MS Neg 2049 1792 230.0129 10066-90-7;32113-41-0 83939 75741 C06804 HMDB59911 1939 17alpha-hydroxypregnenolone sulfate Lipid Steroid M37482 LC/MS Neg 100002128 4800 411.1847 28901-70-4 152971 134824 HMDB00416 392 N-acetylputrescine Amino Acid Polyamine Metabolism M37496 LC/MS Pos Early 192 2230 131.1179 18233-70-0 122356 109095 C02714 HMDB02064 1760 palmitoyl sphingomyelin (d18:1/16:0) Lipid Sphingolipid Metabolism M37506 LC/MS Pos Late 100002107 2168 703.5749 6254-89-3 9939941 8115562 1762 "sphingomyelin (d18:1/18:1, d18:2/18:0)" Lipid Sphingolipid Metabolism M37529 LC/MS Pos Late 100002106 2167 729.5905 108392-10-5 6443882 4947837 1318 13-HODE + 9-HODE Lipid "Fatty Acid, Monohydroxy" M37752 LC/MS Neg 100002196 5275 295.2283 43013 NA 3024 betonicine Xenobiotics Food Component/Plant M38100 LC/MS Pos Early 100002153 1012 160.0968 515-25-3 164642 144333 C08269 HMDB29412 1413 oleoyl ethanolamide Lipid Endocannabinoid M38102 LC/MS Neg 1137 6200 324.2908 11-58-0;111-58-0 5283454 4446574 HMDB02088 255 indole-3-carboxylic acid Amino Acid Tryptophan Metabolism M38116 LC/MS Neg 100002185 1708.8 160.0404 771-50-6 69867 NA C19837 HMDB03320 1416 palmitoyl ethanolamide Lipid Endocannabinoid M38165 LC/MS Neg 1489 6100 298.2752 544-31-0 4671 4509 C16512 HMDB02100 1971 16a-hydroxy DHEA 3-sulfate Lipid Steroid M38168 LC/MS Neg 100002126 4240 383.1534 NA 1923 pregnenolone sulfate Lipid Steroid M38170 LC/MS Neg 100002129 5100 395.1898 1247-64-9 105074 94802 HMDB00774 1265 cis-4-decenoyl carnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M38178 LC/MS Pos Late 100002259 1057 314.2326 98930-66-6 NA 3000 "2,3-dihydroxyisovalerate" Xenobiotics Food Component/Plant M38276 LC/MS Polar 100002417 1050 133.0506 1756-18-9 677 657 C04039 HMDB12141 1148 17-methylstearate Lipid "Fatty Acid, Branched" M38296 LC/MS Neg 100002356 5993 297.2799 2724-59-6 3083779 2340933 1354 "12,13-DiHOME" Lipid "Fatty Acid, Dihydroxy" M38395 LC/MS Neg 62 5137 313.2384 263399-35-5 10236635 8412123 C14829 HMDB04705 1332 "9,10-DiHOME" Lipid "Fatty Acid, Dihydroxy" M38399 LC/MS Neg 179 5180 313.2384 263399-34-4 9966640 8142232 C14828 HMDB04704 3069 cinnamoylglycine Xenobiotics Food Component/Plant M38637 LC/MS Neg 100002253 3127 204.0666 16534-24-0 709625 618829 HMDB11621 2980 hydroxycotinine Xenobiotics Tobacco Metabolite M38661 LC/MS Pos Early 100002717 2030 193.0972 34834-67-8 10219774 8395266 HMDB01390 2906 cotinine N-oxide Xenobiotics Tobacco Metabolite M38662 LC/MS Pos Early 100002719 1377 193.0972 36508-80-2 9815514 7991264 HMDB01411 277 3-methylglutaconate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M38667 LC/MS Polar 100002458 2579.6 143.035 5746-90-7 1551553 1267861 HMDB00522 55 gamma-carboxyglutamate Amino Acid Glutamate Metabolism M38754 LC/MS Pos Early 100002679 903 192.0503 56271-99-9 40772 37241 HMDB41900 1145 15-methylpalmitate Lipid "Fatty Acid, Branched" M38768 LC/MS Neg 100002945 5695 269.2487 17903417 NA 1769 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysoplasmalogen M39270 LC/MS Pos Late 100003000 1558 438.2979 10471193 1709 1-(1-enyl-stearoyl)-GPE (P-18:0)* Lipid Lysoplasmalogen M39271 LC/MS Neg 100003001 6500 464.3146 NA 2005 glycoursodeoxycholate Lipid Secondary Bile Acid Metabolism M39379 LC/MS Neg 100002911 5033 448.3068 64480-66-6 12310288 19973534 HMDB00708 331 S-methylcysteine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M39592 LC/MS Neg 100002749 880 134.0281 1187-84-4 24417 22826 HMDB02108 2903 3-hydroxyhippurate Xenobiotics Benzoate Metabolism M39600 LC/MS Neg 100002122 1687 194.0459 1637-75-8 450268 396603 HMDB06116 3707 ethyl glucuronide Xenobiotics Chemical M39603 LC/MS Neg 100002849 793 221.0667 17685-04-0 152226 134174 1332 16-hydroxypalmitate Lipid "Fatty Acid, Monohydroxy" M39609 LC/MS Neg 100002953 5236.2 271.2279 506-13-8 10466 10034 C18218 HMDB06294 1195 eicosanodioate Lipid "Fatty Acid, Dicarboxylate" M39831 LC/MS Neg 100002951 5200.9 341.2697 2424-92-2 75502 68030 592 isoleucylglycine Peptide Dipeptide M40008 LC/MS Neg 100003169 1992 187.1088 868-28-0 342532 303621 610 leucylglycine Peptide Dipeptide M40045 LC/MS Neg 100003185 2050 187.1088 686-50-0 79070 71402 NA X - 17299 Unknown M40097 LC/MS Pos Early NA 2344 229.1543 NA 1466 trimethylamine N-oxide Lipid Phospholipid Metabolism M40406 LC/MS Pos Early 100003397 2100 76.0757 1184-78-7 1145 1113 C01104 HMDB00925 3409 escitalopram Xenobiotics Drug M40459 LC/MS Pos Late 100003444 908 325.1711 219861-08-2 146570 129277 HMDB05028 2811 N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism M40469 LC/MS Neg 100001468 1668 151.0513 701-44-0 69698 62899 C05842 HMDB04193 62 hydantoin-5-propionic acid Amino Acid Histidine Metabolism M40473 LC/MS Polar 100002514 2080 171.0411 5624-26-0 782 761 C05565 HMDB01212 758 valylglycine Peptide Dipeptide M40475 LC/MS Neg 100003641 1506 173.0932 686-43-1 136487 120256 3086 dihydroferulic acid Xenobiotics Food Component/Plant M40481 LC/MS Neg 100003432 1928 195.0663 1135-23-5 14340 13701 638 methionylalanine Peptide Dipeptide M40685 LC/MS Pos Early 100003651 2612 221.0954 3061-96-9 14625127 679 prolylglycine Peptide Dipeptide M40703 LC/MS Pos Early 100003674 2136 173.0921 2578-57-6 7408076;6426709 4932143 683 prolylalanine Peptide Dipeptide M40705 LC/MS Pos Early 100003668 2290 187.1077 6422-36-2 418041 370069 1952 pregnanediol-3-glucuronide Lipid Steroid M40708 LC/MS Neg 100003470 5145 495.2963 1852-49-9 123796 110346 68 imidazole propionate Amino Acid Histidine Metabolism M40730 LC/MS Pos Early 100003434 2263 141.0659 1074-59-5 70630 63798 HMDB02271 1626 2-stearoyl-GPE (18:0)* Lipid Lysolipid M41220 LC/MS Neg 100003901 6350 480.3096 24769218 658 phenylalanylalanine Peptide Dipeptide M41374 LC/MS Neg 100003589 2745 235.1088 3918-87-4 6993123;5488196 4589716 669 phenylalanylarginine Peptide Dipeptide M41487 LC/MS Neg 100003597 2705 320.1728 1238-09-1 10268029 8443508 3114 alliin Xenobiotics Food Component/Plant M41494 LC/MS Neg 100003473 1003.3 176.0387 556-27-4 87310 78760 C08265 HMDB33592 3709 succinimide Xenobiotics Chemical M41888 LC/MS Polar 100003696 2155 116.0353 123-56-8 11439 10955 C07273 583 histidylalanine Peptide Dipeptide M42027 LC/MS Neg 100003542 970 225.0993 16874-75-2 351667 312232 189 5-hydroxymethyl-2-furoic acid Amino Acid Phenylalanine and Tyrosine Metabolism M42040 LC/MS Neg 100003954 962 141.0193 6338-41-6 80642 72827 C20448 HMDB02432 248 indoleacetylglutamine Amino Acid Tryptophan Metabolism M42087 LC/MS Neg 100001731 2535 302.1146 25200879 NA HMDB13240 1205 palmitic amide Lipid "Fatty Acid, Amide" M42095 LC/MS Neg 100003915 6690 254.2489 629-54-9 69421 62629 1041 phosphate Energy Oxidative Phosphorylation M42109 LC/MS Pos Early 461 576 98.9842 7664-38-2 1061 1032 C00009 HMDB01429 54 S-1-pyrroline-5-carboxylate Amino Acid Glutamate Metabolism M42370 LC/MS Pos Early 35 1528 114.055 2906-39-0 1196 10140206 C04322 HMDB01301 326 2-aminobutyrate Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M42374 LC/MS Pos Early 1128 2059 104.0706 1492-24-6 439691 388757 C02261 HMDB00650 2841 gamma-CEHC glucuronide* Cofactors and Vitamins Tocopherol Metabolism M42381 LC/MS Neg 100004243 2500 439.161 NA 319 S-adenosylhomocysteine (SAH) Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M42382 LC/MS Neg 197 1832.4 383.1143 979-92-0 439155 16788012 C00021 HMDB00939 1173 undecanedioate Lipid "Fatty Acid, Dicarboxylate" M42395 LC/MS Neg 100001617 2440 215.1289 1852-04-6 15816 15037 HMDB00888 1687 1-stearoyl-GPE (18:0) Lipid Lysolipid M42398 LC/MS Pos Late 100001461 1626 482.3241 69747-55-3 9547068 7826018 HMDB11130 1010 erythronate* Carbohydrate Aminosugar Metabolism M42420 LC/MS Polar 100001320 2186 135.0299 88759-55-1 2781043 2061231 HMDB00613 1497 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) Lipid Phospholipid Metabolism M42446 LC/MS Pos Late 1537 2160 758.5694 40811-94-7 5287971 4450224 1497 1-stearoyl-2-oleoyl-GPE (18:0/18:1) Lipid Phospholipid Metabolism M42448 LC/MS Pos Late 100001856 2858 746.5694 NA 1528 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) Lipid Phospholipid Metabolism M42449 LC/MS Pos Late 100001870 2275 716.5225 9546747 7825697 HMDB05322 1469 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) Lipid Phospholipid Metabolism M42450 LC/MS Pos Late 100001869 2300 810.6007 35418-59-8 16219824 17347139 1847 "sphingomyelin (d18:2/16:0, d18:1/16:1)*" Lipid Sphingolipid Metabolism M42459 LC/MS Pos Late 100004329 2002 701.5592 NA 1776 "sphingomyelin (d18:1/14:0, d16:1/16:0)*" Lipid Sphingolipid Metabolism M42463 LC/MS Pos Late 100004328 1998 675.5436 11433862 9608732 1291 2-hydroxydecanoate Lipid "Fatty Acid, Monohydroxy" M42489 LC/MS Neg 100004089 4840 187.134 5393-81-7 21488 20195 2083 glycohyocholate Lipid Secondary Bile Acid Metabolism M42574 LC/MS Neg 100004083 5020 464.3018 NA 848 pyruvate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" M42582 LC/MS Neg 823 732.4 87.0088 127-17-3 1060 96901 C00022 HMDB00243 104 6-oxopiperidine-2-carboxylic acid Amino Acid Lysine Metabolism M43231 LC/MS Neg 100004499 964.5 142.051 34622-39-4 3014237 2282737 3188 S-allylcysteine Xenobiotics Food Component/Plant M43239 LC/MS Pos Early 100004509 2690 162.0583 21593-77-1 98280 88744 362 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism M43249 LC/MS Neg 100004523 858 173.0932 9920500 8096135 60 N-acetyl-1-methylhistidine* Amino Acid Histidine Metabolism M43255 LC/MS Pos Early 100004299 2100 212.1028 NA 59 N-acetyl-3-methylhistidine* Amino Acid Histidine Metabolism M43256 LC/MS Neg 100002204 1360 210.0884 37841-04-6 193270 19993498 384 acisoga Amino Acid Polyamine Metabolism M43258 LC/MS Neg 100004541 2297 183.1139 106692-36-8 129397 114601 1273 3-hydroxybutyrylcarnitine (1) Lipid Fatty Acid Metabolism(Acyl Carnitine) M43264 LC/MS Pos Early 100003926 2400 248.1493 53481617 NA HMDB13127 3628 2-aminophenol sulfate Xenobiotics Chemical M43266 LC/MS Neg 100004322 1677 188.0023 181670 158022 HMDB61116 3412 2-hydroxyibuprofen Xenobiotics Drug M43330 LC/MS Neg 100004169 3462 221.1183 51146-55-5 NA 3414 carboxyibuprofen Xenobiotics Drug M43333 LC/MS Neg 100004171 1920 235.0976 15935-54-3 10444113 8619532 1217 2-aminooctanoate Lipid "Fatty Acid, Amino" M43343 LC/MS Pos Late 100004227 750 160.1332 644-90-6 69522 62727 HMDB00991 3123 indolin-2-one Xenobiotics Food Component/Plant M43374 LC/MS Pos Early 100004318 2575 134.06 59-48-3 321710 284794 C12312 2914 2-piperidinone Xenobiotics Food Component/Plant M43400 LC/MS Pos Early 100004295 1675 100.0757 675-20-7 12665 12144 3763 dimethyl sulfone Xenobiotics Chemical M43424 LC/MS Pos Early 100004284 832 95.0161 67-71-0 6213 5978 C11142 HMDB04983 2908 3-hydroxycotinine glucuronide Xenobiotics Tobacco Metabolite M43470 LC/MS Neg 100004494 1745 367.1147 132929-88-5 183115 159230 433 N-acetylcarnosine Peptide Dipeptide Derivative M43488 LC/MS Pos Early 100004046 2141 269.1244 56353-15-2 9903482 8079136 HMDB12881 373 "N2,N5-diacetylornithine" Amino Acid Urea cycle; Arginine and Proline Metabolism M43591 LC/MS Neg 100004575 1367 215.1037 39825-23-5 10398396 8573834 1228 2-aminoheptanoate Lipid "Fatty Acid, Amino" M43761 LC/MS Pos Early 100004542 3160 146.1176 1115-90-8 227939 198338 381 guanidinoacetate Amino Acid Creatine Metabolism M43802 LC/MS Pos Early 344 1937 118.0611 352-97-6 763 743 C00581 HMDB00128 2868 "bilirubin (Z,Z)" Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism M43807 LC/MS Pos Late 1090 1840 585.2708 635-65-4 5280352 4444055 C00486 HMDB00054 440 gamma-glutamylvaline Peptide Gamma-glutamyl Amino Acid M43829 LC/MS Neg 100001126 1072 245.1143 2746-34-1 7015683 NA HMDB11172 1711 glycerol 3-phosphate Lipid Glycerolipid Metabolism M43847 LC/MS Pos Early 100000258 580 173.021 29849-82-9 754 734 C00093 HMDB00126 293 3-methyl-2-oxobutyrate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M44526 LC/MS Neg 100000936 1465 115.0401 3715-29-5 49 48 C00141 HMDB00019 1667 1-eicosenoyl-GPC (20:1)* Lipid Lysolipid M44560 LC/MS Pos Late 100005352 1630 550.3867 NA 1673 1-eicosapentaenoyl-GPC (20:5)* Lipid Lysolipid M44563 LC/MS Pos Late 100005351 1395 542.3241 NA 152 3-methoxytyramine sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M44618 LC/MS Neg 100004634 1722 246.0442 21233674 3426 4-acetylphenol sulfate Xenobiotics Drug M44620 LC/MS Neg 100000711 2375 215.002 4684006 3872009 1771 1-(1-enyl-oleoyl)-GPE (P-18:1)* Lipid Lysoplasmalogen M44621 LC/MS Pos Late 100005372 1566 464.3136 NA 1639 1-dihomo-linolenoyl-GPE (20:3n3 or 6)* Lipid Lysolipid M44630 LC/MS Neg 100005371 6032 502.2939 NA 1642 1-docosahexaenoyl-GPE (22:6)* Lipid Lysolipid M44633 LC/MS Pos Late 100002060 1450 526.2928 NA 260 isovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" M44656 LC/MS Neg 100000708 1564 101.0608 503-74-2 10430 10001 C08262 HMDB00718 88 glutarylcarnitine (C5) Amino Acid Lysine Metabolism M44664 LC/MS Pos Early 100001593 2393 276.1442 102636-82-8 71464488 21403175 HMDB13130 1079 docosahexaenoate (DHA; 22:6n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) M44675 LC/MS Neg 100000665 5525 327.233 6217-54-5 445580 393183 C06429 HMDB02183 1269 palmitoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M44681 LC/MS Pos Late 100000776 1425 400.3421 6865-14-1 461 448 C02990 HMDB00222 1590 1-margaroyl-GPC (17:0) Lipid Lysolipid M44682 LC/MS Pos Late 100001264 1566 510.3554 50930-23-9 24779463 NA C04230 HMDB12108 435 gamma-glutamylmethionine Peptide Gamma-glutamyl Amino Acid M44872 LC/MS Neg 100001313 1268 277.0864 17663-87-5 7009567 5373147 HMDB29155 2768 gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism M44876 LC/MS Neg 100002094 3843 263.1289 178167-75-4 133098 117455 HMDB01931 1774 N-palmitoyl-sphingosine (d18:1/16:0) Lipid Sphingolipid Metabolism M44877 LC/MS Pos Late 1518 2893 538.5194 24696-26-2 5283564 4446677 HMDB04949 315 methionine sulfone Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M44878 LC/MS Pos Early 100004635 1250 182.0482 820-10-0 69961 63154 287 2-methylbutyrylcarnitine (C5) Amino Acid "Leucine, Isoleucine and Valine Metabolism" M45095 LC/MS Pos Early 100001509 3035 246.17 31023-25-3 6426901 4932320 HMDB00378 3115 N-acetylalliin Xenobiotics Food Component/Plant M45404 LC/MS Neg 100005367 1467 218.0493 NA 3611 O-sulfo-L-tyrosine Xenobiotics Chemical M45413 LC/MS Neg 100005384 990 260.0234 514186 448617 176 3-(3-hydroxyphenyl)propionate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M45415 LC/MS Neg 100005391 1294 245.0125 86321-32-6 187488 162993 1685 2-palmitoyl-GPE (16:0)* Lipid Lysolipid M45452 LC/MS Neg 100001652 5919 452.2783 NA 1581 1-myristoyl-GPC (14:0) Lipid Lysolipid M45453 LC/MS Pos Late 100001383 1428 468.3085 20559-16-4 460604 405289 C04230 HMDB10379 1603 1-arachidoyl-GPC (20:0) Lipid Lysolipid M45456 LC/MS Pos Late 100001384 1706 552.4024 24779473 21403128 C04230 HMDB10390 1616 1-docosapentaenoyl-GPC (22:5n6)* Lipid Lysolipid M45675 LC/MS Neg 100005673 6050 644.3569 NA 3323 3-(N-acetyl-L-cystein-S-yl) acetaminophen Xenobiotics Drug M45721 LC/MS Neg 2048 2094 311.0707 52372-86-8 83967 75765 1661 1-linolenoyl-GPC (18:3)* Lipid Lysolipid M45951 LC/MS Pos Late 100005350 1422 518.3241 NA 2856 O-methylcatechol sulfate Xenobiotics Benzoate Metabolism M46111 LC/MS Neg 100004208 2344 203.002 22473 21078 1931 21-hydroxypregnenolone disulfate Lipid Steroid M46115 LC/MS Neg 100001999 3935 245.0671 1164-98-3 134595 118625 C05485 HMDB04026 930 mannitol/sorbitol Carbohydrate "Fructose, Mannose and Galactose Metabolism" M46142 LC/MS Polar 100001740 2260 181.0718 5780 440 C01507 HMDB00247 3225 methyl glucopyranoside (alpha + beta) Xenobiotics Food Component/Plant M46144 LC/MS Neg 100005864 1070 193.0718 NA 2932 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism M46146 LC/MS Neg 100004111 2665 203.002 NA 2931 3-methyl catechol sulfate (2) Xenobiotics Benzoate Metabolism M46164 LC/MS Neg 100004110 2860 203.002 NA 2857 3-methyl catechol sulfate (1) Xenobiotics Benzoate Metabolism M46165 LC/MS Neg 100004112 2790 203.002 NA 1879 "5alpha-pregnan-3(alpha or beta),20beta-diol disulfate" Lipid Steroid M46172 LC/MS Neg 100002015 4310 239.0853 5127902 4302261 1618 2-docosahexaenoyl-GPC (22:6)* Lipid Lysolipid M46203 LC/MS Neg 100001565 5760 642.3413 21403168 1271 linoleoylcarnitine* Lipid Fatty Acid Metabolism(Acyl Carnitine) M46223 LC/MS Pos Late 100003151 1430 424.3421 36816-10-1 6450015 4952667 HMDB06469 52 pyroglutamine* Amino Acid Glutamate Metabolism M46225 LC/MS Polar 100001540 3153 127.0514 2353-44-8 134508 118562 NA X - 21258 Unknown M46259 LC/MS Neg NA 3915 213.0232 NA NA X - 11564 Unknown M46260 LC/MS Neg NA 1157.1 177.023 NA NA X - 19438 Unknown M46261 LC/MS Neg NA 1209 217.0721 NA NA X - 15486 Unknown M46266 LC/MS Neg NA 3629 269.1509 NA NA X - 15461 Unknown M46283 LC/MS Pos Early NA 1624 160.0971 NA NA X - 21283 Unknown M46285 LC/MS Pos Early NA 2124 126.0664 NA NA X - 21285 Unknown M46294 LC/MS Neg NA 4500 365.1432 NA NA X - 21286 Unknown M46295 LC/MS Neg NA 1550 164.0355 NA NA X - 21295 Unknown M46316 LC/MS Neg NA 1526 218.997 NA NA X - 12714 Unknown M46318 LC/MS Neg NA 1617 303.0726 NA 1667 1-arachidonoyl-GPA (20:4) Lipid Lysolipid M46325 LC/MS Neg 100004442 5499 457.2361 799268-65-8 NA NA X - 09789 Unknown M46355 LC/MS Neg NA 2580.5 153.0197 NA NA X - 21312 Unknown M46356 LC/MS Neg NA 2757.7 243.0337 NA NA X - 12212 Unknown M46358 LC/MS Neg NA 3597.7 229.0179 NA NA X - 11441 Unknown M46360 LC/MS Neg NA 3755.8 331.1308 NA NA X - 21319 Unknown M46363 LC/MS Neg NA 4238.4 165.0924 NA NA X - 12847 Unknown M46364 LC/MS Neg NA 4247.4 227.0388 NA NA X - 18249 Unknown M46366 LC/MS Neg NA 4404.1 220.9419 NA NA X - 11905 Unknown M46367 LC/MS Neg NA 4396.5 283.1919 NA NA X - 18914 Unknown M46368 LC/MS Neg NA 4503 266.8889 NA NA X - 21327 Unknown M46371 LC/MS Neg NA 4814.1 329.2341 NA NA X - 21339 Unknown M46384 LC/MS Neg NA 5105 453.3226 NA NA X - 21343 Unknown M46388 LC/MS Neg NA 5153 195.1392 NA NA X - 11308 Unknown M46390 LC/MS Neg NA 5163 365.2704 NA NA X - 21351 Unknown M46396 LC/MS Neg NA 5198 149.0973 NA NA X - 21353 Unknown M46398 LC/MS Neg NA 5196 239.1655 NA NA X - 21358 Unknown M46403 LC/MS Neg NA 5217 498.9304 NA NA X - 21364 Unknown M46409 LC/MS Neg NA 3757 213.0865 NA NA X - 21365 Unknown M46410 LC/MS Pos Early NA 2195 160.1333 NA NA X - 13866 Unknown M46417 LC/MS Neg NA 2417.8 253.1083 NA NA X - 21383 Unknown M46428 LC/MS Neg NA 2448.6 223.0977 NA NA X - 11442 Unknown M46443 LC/MS Neg NA 3890 331.1304 NA NA X - 21410 Unknown M46455 LC/MS Neg NA 3921 385.1696 NA NA X - 21411 Unknown M46456 LC/MS Neg NA 3956 157.0872 NA NA X - 12511 Unknown M46458 LC/MS Neg NA 3943 200.1295 NA NA X - 01911 Unknown M46459 LC/MS Neg NA 3991 462.1775 NA NA X - 11444 Unknown M46460 LC/MS Neg NA 3972 541.2652 NA NA X - 16124 Unknown M46461 LC/MS Neg NA 2563.6 203.0022 NA NA X - 11843 Unknown M46466 LC/MS Neg NA 2674.6 230.013 NA NA X - 12824 Unknown M46471 LC/MS Neg NA 2813.2 243.1351 NA NA X - 15497 Unknown M46473 LC/MS Neg NA 2843 236.093 NA NA X - 16947 Unknown M46480 LC/MS Neg NA 3802 345.1559 NA NA X - 21441 Unknown M46486 LC/MS Neg NA 3025.4 294.1128 NA NA X - 21442 Unknown M46487 LC/MS Neg NA 3823 333.2077 NA NA X - 11847 Unknown M46488 LC/MS Neg NA 3087 259.0098 NA NA X - 21444 Unknown M46489 LC/MS Neg NA 3040.2 300.0643 NA NA X - 17185 Unknown M46490 LC/MS Neg NA 3079.5 215.002 NA NA X - 21448 Unknown M46493 LC/MS Neg NA 3097.9 317.1147 NA NA X - 02269 Unknown M46497 LC/MS Neg NA 1525.4 255.0876 NA NA X - 02249 Unknown M46500 LC/MS Neg NA 4012 267.1239 NA NA X - 21458 Unknown M46503 LC/MS Neg NA 4010 478.1988 NA NA X - 11850 Unknown M46507 LC/MS Neg NA 3176 226.0182 NA NA X - 12544 Unknown M46510 LC/MS Neg NA 3166.9 209.0822 NA NA X - 16938 Unknown M46511 LC/MS Neg NA 2000 233.1032 NA NA X - 21467 Unknown M46512 LC/MS Neg NA 4041 262.6205 NA NA X - 21470 Unknown M46515 LC/MS Neg NA 3249 232.0595 NA NA X - 21471 Unknown M46516 LC/MS Neg NA 4039 295.112 NA NA X - 16946 Unknown M46517 LC/MS Neg NA 3240 317.1149 NA NA X - 21474 Unknown M46519 LC/MS Neg NA 4039 462.1775 NA NA X - 11852 Unknown M46521 LC/MS Neg NA 3277.6 232.9949 NA 90 3-methylglutarylcarnitine (2) Amino Acid Lysine Metabolism M46548 LC/MS Pos Early 100005850 2675 290.1598 128145 113619 HMDB00552 NA X - 12063 Unknown M46588 LC/MS Neg NA 4800 427.2144 NA NA X - 07765 Unknown M46590 LC/MS Neg NA 3698 245.0484 NA NA X - 11299 Unknown M46592 LC/MS Neg NA 4886 507.2222 NA NA X - 11372 Unknown M46594 LC/MS Neg NA 5319 467.373 NA NA X - 11429 Unknown M46597 LC/MS Neg NA 1151 245.0773 NA NA X - 11438 Unknown M46598 LC/MS Neg NA 3121 241.1441 NA NA X - 11440 Unknown M46599 LC/MS Neg NA 3515 246.0744 NA NA X - 11452 Unknown M46600 LC/MS Neg NA 4134 352.0852 NA NA X - 11470 Unknown M46601 LC/MS Neg NA 4151 525.2706 NA NA X - 11478 Unknown M46602 LC/MS Neg NA 4285 165.0921 NA NA X - 11530 Unknown M46603 LC/MS Neg NA 4892 313.1196 NA NA X - 11538 Unknown M46604 LC/MS Neg NA 4873 311.2231 NA NA X - 11849 Unknown M46607 LC/MS Neg NA 3215 266.0179 NA NA X - 11880 Unknown M46608 LC/MS Neg NA 5341 537.4157 NA NA X - 12007 Unknown M46610 LC/MS Neg NA 1357 222.992 NA NA X - 12013 Unknown M46611 LC/MS Neg NA 2066 242.0132 NA NA X - 12206 Unknown M46612 LC/MS Neg NA 622 254.9816 NA NA X - 12216 Unknown M46613 LC/MS Neg NA 1691 227.9974 NA NA X - 12230 Unknown M46614 LC/MS Neg NA 3346 217.0177 NA NA X - 12407 Unknown M46615 LC/MS Neg NA 1873 204.9813 NA NA X - 12411 Unknown M46616 LC/MS Neg NA 1037 195.0335 NA NA X - 12442 Unknown M46618 LC/MS Neg NA 5315 223.1705 NA NA X - 12450 Unknown M46619 LC/MS Neg NA 5408 251.2017 NA NA X - 12462 Unknown M46620 LC/MS Pos Early NA 1790 148.0427 NA NA X - 12524 Unknown M46621 LC/MS Neg NA 5780 205.1599 NA NA X - 12729 Unknown M46623 LC/MS Neg NA 2021 227.9973 NA NA X - 12798 Unknown M46624 LC/MS Pos Early NA 2011 240.1017 NA NA X - 12739 Unknown M46626 LC/MS Neg NA 2406 241.1195 NA NA X - 12740 Unknown M46627 LC/MS Neg NA 2497 287.0233 NA NA X - 12472 Unknown M46628 LC/MS Neg NA 2528 241.1194 NA NA X - 12816 Unknown M46630 LC/MS Neg NA 2700 495.2237 NA NA X - 14056 Unknown M46632 LC/MS Pos Early NA 810 192.0325 NA NA X - 12844 Unknown M46633 LC/MS Neg NA 4185 539.2494 NA NA X - 12846 Unknown M46634 LC/MS Neg NA 4228 481.2435 NA NA X - 12849 Unknown M46636 LC/MS Neg NA 4696 331.1762 NA NA X - 15469 Unknown M46640 LC/MS Pos Late NA 785 304.2116 NA NA X - 13529 Unknown M46643 LC/MS Neg NA 2011 188.0928 NA NA X - 13835 Unknown M46646 LC/MS Neg NA 1017 169.0618 NA NA X - 13891 Unknown M46648 LC/MS Neg NA 2709 227.129 NA NA X - 14568 Unknown M46649 LC/MS Neg NA 661 132.9207 NA NA X - 14658 Unknown M46652 LC/MS Neg NA 4800 288.6196 NA NA X - 14626 Unknown M46655 LC/MS Neg NA 4855 288.62 NA NA X - 14662 Unknown M46656 LC/MS Neg NA 4336 263.6283 NA NA X - 14939 Unknown M46657 LC/MS Neg NA 4353 165.0923 NA NA X - 15245 Unknown M46661 LC/MS Neg NA 568 233.0303 NA NA X - 15492 Unknown M46662 LC/MS Neg NA 4678 541.2647 NA NA X - 11334 Unknown M46663 LC/MS Pos Early NA 2017 259.0921 NA NA X - 15728 Unknown M46666 LC/MS Neg NA 3976 231.0334 NA NA X - 17325 Unknown M46672 LC/MS Neg NA 2868 184.0981 NA NA X - 16576 Unknown M46673 LC/MS Neg NA 4496 167.1079 NA NA X - 21607 Unknown M46674 LC/MS Neg NA 4529 167.1079 NA NA X - 16654 Unknown M46677 LC/MS Neg NA 4598 235.1176 NA NA X - 16935 Unknown M46681 LC/MS Neg NA 4471 447.2757 NA NA X - 16944 Unknown M46683 LC/MS Neg NA 3718 141.0923 NA NA X - 16964 Unknown M46685 LC/MS Neg NA 3034 174.0595 NA NA X - 18779 Unknown M46687 LC/MS Neg NA 1969 209.0454 NA NA X - 17145 Unknown M46689 LC/MS Neg NA 3862 257.1761 NA NA X - 18901 Unknown M46690 LC/MS Neg NA 3800 211.0247 NA NA X - 18913 Unknown M46695 LC/MS Neg NA 4538 185.1182 NA NA X - 18922 Unknown M46700 LC/MS Neg NA 4928 299.1861 NA NA X - 19141 Unknown M46701 LC/MS Neg NA 3705 415.197 NA NA X - 17269 Unknown M46704 LC/MS Neg NA 4538 155.1077 NA NA X - 17438 Unknown M46705 LC/MS Neg NA 1950 245.1393 NA NA X - 17469 Unknown M46706 LC/MS Neg NA 4840 227.1198 NA NA X - 17653 Unknown M46707 LC/MS Neg NA 5128 365.2694 NA NA X - 17690 Unknown M46710 LC/MS Neg NA 2904 245.0486 NA NA X - 21658 Unknown M46727 LC/MS Neg NA 5181 498.93 NA NA X - 21659 Unknown M46728 LC/MS Neg NA 3975 462.1768 NA NA X - 21666 Unknown M46740 LC/MS Neg NA 4822 391.2858 NA NA X - 21668 Unknown M46742 LC/MS Neg NA 4772 464.3021 NA NA X - 21662 Unknown M46752 LC/MS Neg NA 6666 584.3577 NA 1817 1-oleoyl-2-linoleoyl-glycerol (18:1/18:2) Lipid Diacylglycerol M46798 LC/MS Pos Late 100002989 3115 636.5562 106292-55-1 23975985 1751 1-oleoyl-3-linoleoyl-glycerol (18:1/18:2) Lipid Diacylglycerol M46799 LC/MS Pos Late 100002990 3223 636.5562 104346-53-4 NA NA X - 12748 Unknown M46894 LC/MS Neg NA 539 320.0624 NA NA X - 21729 Unknown M46898 LC/MS Neg NA 1024 87.0453 NA NA X - 21735 Unknown M46904 LC/MS Neg NA 3172 253.1446 NA NA X - 21736 Unknown M46905 LC/MS Neg NA 3345 183.1392 NA NA X - 21740 Unknown M46909 LC/MS Neg NA 3613 188.0752 NA NA X - 11522 Unknown M46914 LC/MS Neg NA 4760 313.1197 NA NA X - 21752 Unknown M46923 LC/MS Neg NA 5090 621.3307 NA 2759 gulonic acid* Cofactors and Vitamins Ascorbate and Aldarate Metabolism M46957 LC/MS Polar 100001586 2750 195.051 20246-53-1 9794176 7969943 3608 sulfate* Xenobiotics Chemical M46960 LC/MS Neg 100002528 616 96.9601 14808-79-8 1118 1086 C00059 HMDB01448 NA X - 12701 Unknown M46962 LC/MS Neg NA 1050 319.0683 NA NA X - 12126 Unknown M46966 LC/MS Neg NA 1205 324.0739 NA NA X - 21792 Unknown M46968 LC/MS Neg NA 1290 197.0827 NA NA X - 17676 Unknown M46970 LC/MS Neg NA 1485 167.0468 NA NA X - 21795 Unknown M46971 LC/MS Neg NA 1515 215.1046 NA NA X - 21796 Unknown M46972 LC/MS Neg NA 1625 138.0566 NA NA X - 15503 Unknown M46977 LC/MS Neg NA 1845 193.0626 NA NA X - 11838 Unknown M46982 LC/MS Neg NA 2285 276.0016 NA NA X - 21807 Unknown M46984 LC/MS Neg NA 2335 233.0135 NA NA X - 12812 Unknown M46986 LC/MS Neg NA 2435 208.0623 NA NA X - 17348 Unknown M46989 LC/MS Neg NA 2545 247.0831 NA NA X - 12814 Unknown M46991 LC/MS Neg NA 2610 405.1783 NA NA X - 17367 Unknown M46994 LC/MS Neg NA 2710 182.0829 NA NA X - 12822 Unknown M46997 LC/MS Neg NA 2790 389.0928 NA NA X - 21821 Unknown M46998 LC/MS Neg NA 2930 243.0783 NA NA X - 17327 Unknown M47000 LC/MS Neg NA 3045 255.1359 NA NA X - 21829 Unknown M47006 LC/MS Neg NA 3440 245.1402 NA NA X - 21834 Unknown M47011 LC/MS Neg NA 3720 229.0184 NA NA X - 16570 Unknown M47013 LC/MS Neg NA 3765 198.1143 NA NA X - 21849 Unknown M47026 LC/MS Neg NA 4340 222.1144 NA 3402 2-methoxyacetaminophen sulfate* Xenobiotics Drug M47031 LC/MS Neg 100001793 1949 260.0234 NA 1601 1-nonadecanoyl-GPC (19:0) Lipid Lysolipid M47087 LC/MS Pos Late 100005353 1756 538.3867 108273-88-7 24823014 1960 etiocholanolone glucuronide Lipid Steroid M47112 LC/MS Neg 100005403 4915 465.2494 9/3/3602 NA 3177 ferulic acid 4-sulfate Xenobiotics Food Component/Plant M47114 LC/MS Neg 100005389 1225 273.0074 86321-29-1 6305574 4878542 HMDB29200 1651 2-palmitoleoyl-GPC (16:1)* Lipid Lysolipid M47118 LC/MS Neg 100001561 5720 568.3256 21403164 1961 "5alpha-androstan-3alpha, 17beta-diol-17-glucosiduronate" Lipid Steroid M47132 LC/MS Neg 100005396 4930 467.265 NA 1778 "sphingomyelin (d18:1/24:1, d18:2/24:0)*" Lipid Sphingolipid Metabolism M47153 LC/MS Pos Late 100005986 3033 813.6844 94359-13-4 24846874 1845 "sphingomyelin (d18:2/14:0, d18:1/14:1)*" Lipid Sphingolipid Metabolism M47154 LC/MS Pos Late 100005985 1860 673.5279 NA NA X - 14095 Unknown M47211 LC/MS Neg NA 1007 199.0727 NA NA X - 14314 Unknown M47225 LC/MS Neg NA 2273 241.1196 NA NA X - 22035 Unknown M47281 LC/MS Neg NA 1551 225.0883 NA NA X - 18345 Unknown M47342 LC/MS Neg NA 1400 245.1145 NA NA X - 18889 Unknown M47347 LC/MS Neg NA 2633 202.1087 NA NA X - 22102 Unknown M47348 LC/MS Neg NA 2603 202.1087 NA NA X - 22145 Unknown M47391 LC/MS Neg NA 1844 257.0784 NA NA X - 22147 Unknown M47393 LC/MS Neg NA 971 261.0077 NA NA X - 22162 Unknown M47417 LC/MS Pos Early NA 960 150.0583 NA NA X - 12680 Unknown M47437 LC/MS Pos Early NA 2900 229.1293 NA NA X - 13737 Unknown M47441 LC/MS Pos Early NA 2332 129.1024 NA NA X - 10458 Unknown M47478 LC/MS Neg NA 3634 231.1239 NA NA X - 19561 Unknown M47561 LC/MS Neg NA 1859 252.0878 NA NA X - 11537 Unknown M47594 LC/MS Pos Late NA 1427 366.3357 NA NA X - 22379 Unknown M47640 LC/MS Neg NA 4968 465.2504 NA NA X - 12101 Unknown M47642 LC/MS Pos Early NA 2700 164.0739 NA NA X - 11483 Unknown M47650 LC/MS Neg NA 4449 505.2082 NA NA X - 11491 Unknown M47651 LC/MS Neg NA 4819 567.3188 NA NA X - 11549 Unknown M47652 LC/MS Neg NA 5100 339.2546 NA NA X - 11593 Unknown M47653 LC/MS Neg NA 764 189.0407 NA NA X - 12231 Unknown M47656 LC/MS Neg NA 4203 352.0867 NA NA X - 12329 Unknown M47659 LC/MS Neg NA 1854 188.0025 NA NA X - 18899 Unknown M47670 LC/MS Neg NA 3730 337.1427 NA NA X - 18921 Unknown M47671 LC/MS Neg NA 4870 193.1236 NA NA X - 19183 Unknown M47672 LC/MS Neg NA 1665 230.0495 NA NA X - 12100 Unknown M47687 LC/MS Pos Early NA 2650 221.0919 NA NA X - 12117 Unknown M47695 LC/MS Pos Early NA 2366 204.134 NA NA X - 12127 Unknown M47702 LC/MS Pos Early NA 2160 226.0817 NA NA X - 12193 Unknown M47705 LC/MS Pos Early NA 2620 203.1276 NA NA X - 12339 Unknown M47709 LC/MS Pos Early NA 1792 174.0872 NA NA X - 12681 Unknown M47715 LC/MS Pos Early NA 2200 176.1028 NA NA X - 12686 Unknown M47716 LC/MS Pos Early NA 810 181.0528 NA NA X - 12688 Unknown M47718 LC/MS Pos Early NA 2300 203.139 NA NA X - 22475 Unknown M47739 LC/MS Pos Early NA 2412 286.1279 NA NA X - 22515 Unknown M47779 LC/MS Neg NA 3869 345.1563 NA NA X - 14838 Unknown M47787 LC/MS Pos Early NA 2000 141.0658 NA NA X - 13431 Unknown M47788 LC/MS Pos Late NA 1015 302.2322 NA NA X - 15666 Unknown M47800 LC/MS Pos Early NA 2755 221.0917 NA NA X - 16071 Unknown M47801 LC/MS Pos Early NA 2722 146.06 NA NA X - 16580 Unknown M47804 LC/MS Pos Early NA 2537 222.0791 NA NA X - 17337 Unknown M47821 LC/MS Pos Late NA 1136 328.2476 NA NA X - 17340 Unknown M47872 LC/MS Neg NA 4697 539.25 NA 1702 1-eicosapentaenoyl-GPE (20:5)* Lipid Lysolipid M47888 LC/MS Neg 100004552 5665 498.2626 NA NA X - 11485 Unknown M47901 LC/MS Neg NA 4485 378.1026 NA NA X - 12026 Unknown M47905 LC/MS Neg NA 1652 180.0531 NA NA X - 12170 Unknown M47909 LC/MS Neg NA 1829 179.0466 NA NA X - 12221 Unknown M47911 LC/MS Neg NA 1467 203.9975 NA NA X - 12263 Unknown M47915 LC/MS Neg NA 1372 275.0234 NA NA X - 12543 Unknown M47922 LC/MS Neg NA 1409 181.051 NA NA X - 12707 Unknown M47929 LC/MS Neg NA 1196 249.0077 NA NA X - 12715 Unknown M47933 LC/MS Neg NA 1678 279.099 NA NA X - 12726 Unknown M47936 LC/MS Neg NA 1942 233.0129 NA NA X - 12730 Unknown M47937 LC/MS Neg NA 2048 203.9974 NA NA X - 12731 Unknown M47938 LC/MS Neg NA 2040 238.9694 NA NA X - 12738 Unknown M47940 LC/MS Neg NA 2389 230.9972 NA NA X - 12831 Unknown M47948 LC/MS Neg NA 3209 433.2088 NA NA X - 12906 Unknown M47955 LC/MS Neg NA 793 158.0462 NA NA X - 13553 Unknown M47959 LC/MS Neg NA 1407 263.0234 NA NA X - 13729 Unknown M47971 LC/MS Neg NA 1745 241.9768 NA NA X - 13844 Unknown M47977 LC/MS Neg NA 1442 209.0572 NA NA X - 13846 Unknown M47978 LC/MS Neg NA 1433 301.0569 NA NA X - 16649 Unknown M47992 LC/MS Neg NA 3018 353.0346 NA NA X - 17010 Unknown M47993 LC/MS Neg NA 3178 189.1136 NA NA X - 17343 Unknown M47995 LC/MS Neg NA 1326 190.9659 NA NA X - 17346 Unknown M47997 LC/MS Neg NA 1729 253.0833 NA NA X - 17350 Unknown M48000 LC/MS Neg NA 2721 345.1564 NA NA X - 17351 Unknown M48001 LC/MS Neg NA 3390 243.0779 NA NA X - 17357 Unknown M48009 LC/MS Neg NA 4098 541.2655 NA NA X - 17359 Unknown M48011 LC/MS Neg NA 4606 541.2659 NA NA X - 17361 Unknown M48013 LC/MS Neg NA 4840 331.177 NA NA X - 17677 Unknown M48022 LC/MS Neg NA 1544 204.9815 NA NA X - 17685 Unknown M48025 LC/MS Neg NA 2575 233.0129 NA NA X - 17686 Unknown M48026 LC/MS Neg NA 2614 259.0284 NA NA X - 18603 Unknown M48043 LC/MS Neg NA 1403 142.0512 NA NA X - 18886 Unknown M48047 LC/MS Neg NA 1853 217.1085 NA NA X - 18938 Unknown M48050 LC/MS Neg NA 2240 245.1397 NA NA X - 17612 Unknown M48052 LC/MS Neg NA 4308 567.3193 NA NA X - 22764 Unknown M48067 LC/MS Neg NA 5263 197.1552 NA NA X - 22771 Unknown M48076 LC/MS Neg NA 2180 160.0441 NA NA X - 22775 Unknown M48080 LC/MS Neg NA 2980 154.9908 NA NA X - 22776 Unknown M48081 LC/MS Neg NA 3615 252.0441 NA 2627 N6-succinyladenosine Nucleotide "Purine Metabolism, Adenine containing" M48130 LC/MS Neg 100001664 980 382.1004 4542-23-8 NA HMDB00912 821 glucose Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" M48152 LC/MS Polar 572 2342 225.0616 50-99-7 79025 71358 C00031 HMDB00122 943 mannose Carbohydrate "Fructose, Mannose and Galactose Metabolism" M48153 LC/MS Polar 803 2200 225.0616 3458-28-4 18950 141983 C00159 HMDB00169 1274 myristoleoylcarnitine* Lipid Fatty Acid Metabolism(Acyl Carnitine) M48182 LC/MS Pos Late 100006051 1316 370.2947 889848-55-9 NA 349 N-acetyltaurine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M48187 LC/MS Neg 100005466 800 166.018 159864 140553 NA X - 22836 Unknown M48191 LC/MS Pos Early NA 1200 146.0812 NA 925 fructose Carbohydrate "Fructose, Mannose and Galactose Metabolism" M48195 LC/MS Polar 878 2022.2 225.0616 57-48-7 5984 5764 C00095 HMDB00660 NA X - 22850 Unknown M48207 LC/MS Neg NA 800 253.0934 NA 880 arabonate/xylonate Carbohydrate Pentose Metabolism M48255 LC/MS Polar 100006115 2664.6 165.0405 NA 1656 1-oleoyl-GPC (18:1) Lipid Lysolipid M48258 LC/MS Pos Late 100001272 1540 522.3554 19420-56-5 16081932 17240641 HMDB02815 1596 2-oleoyl-GPC (18:1)* Lipid Lysolipid M48259 LC/MS Neg 100001556 6150 596.3569 21403159 HMDB61701 2037 pregnanolone/allopregnanolone sulfate Lipid Steroid M48394 LC/MS Neg 100006173 5160 397.2054 NA 193 dopamine sulfate (1) Amino Acid Phenylalanine and Tyrosine Metabolism M48406 LC/MS Neg 100006360 1511 232.0285 NA 198 dopamine sulfate (2) Amino Acid Phenylalanine and Tyrosine Metabolism M48407 LC/MS Neg 100006361 1556.2 232.0285 NA 196 tyramine O-sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M48408 LC/MS Neg 100006092 1565 216.0336 30223-92-8 153005 134849 HMDB06409 3253 pyrraline Xenobiotics Food Component/Plant M48428 LC/MS Neg 100001767 2304 253.1194 74509-14-1 19980286 2957 methyl-4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism M48429 LC/MS Neg 100006116 2873 230.9969 NA 201 N-formylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism M48433 LC/MS Neg 100006056 2400 192.0666 13200-85-6 759256 663938 384 N-acetylcitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism M48434 LC/MS Neg 100001577 940 216.099 33965-42-3 656979 571213 C15532 HMDB00856 3813 4-hydroxychlorothalonil Xenobiotics Chemical M48441 LC/MS Neg 100006082 4427 244.9082 28343-61-5 34217 31530 3329 4-vinylguaiacol sulfate Xenobiotics Food Component/Plant M48442 LC/MS Neg 100006126 3354 229.0176 NA 3818 2-methoxyresorcinol sulfate Xenobiotics Chemical M48445 LC/MS Neg 100006184 1863 218.9969 1446269-78-8 NA 3727 3-hydroxypyridine sulfate Xenobiotics Chemical M48448 LC/MS Neg 100006098 1595.5 173.9867 1955-23-3 16232314 2885 propyl 4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism M48460 LC/MS Neg 100006264 3971 259.0282 162338-10-5 NA 3825 ethyl paraben sulfate Xenobiotics Chemical M48463 LC/MS Neg 100006271 3445 245.0125 162338-11-6 NA 1851 "sphingomyelin (d18:1/20:0, d16:1/22:0)*" Lipid Sphingolipid Metabolism M48490 LC/MS Pos Late 100006290 2685 759.6375 23113477 1780 "sphingomyelin (d18:1/20:1, d18:2/20:0)*" Lipid Sphingolipid Metabolism M48491 LC/MS Pos Late 100006292 2383 757.6218 222403-67-0 NA 1781 behenoyl sphingomyelin (d18:1/22:0)* Lipid Sphingolipid Metabolism M48492 LC/MS Pos Late 100006294 3083 787.6688 NA 1782 "sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*" Lipid Sphingolipid Metabolism M48493 LC/MS Pos Late 100006295 2666 785.6531 29368329 3544 2-acetamidophenol sulfate Xenobiotics Drug M48580 LC/MS Neg 100006190 2251 230.0129 40712-60-5 181671 158023 3254 umbelliferone sulfate Xenobiotics Food Component/Plant M48674 LC/MS Neg 100006282 2442.8 240.9812 69526-88-1 129659 114800 3738 6-hydroxyindole sulfate Xenobiotics Chemical M48698 LC/MS Neg 100006260 2498 212.0023 NA 3256 eugenol sulfate Xenobiotics Food Component/Plant M48715 LC/MS Neg 100006171 3782 243.0333 95480-60-7 180632 157181 3255 daidzein sulfate (2) Xenobiotics Food Component/Plant M48728 LC/MS Neg 100006363 3330 333.0076 NA 198 vanillic alcohol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism M48733 LC/MS Neg 100006125 1808 233.0125 754920-02-0 NA 257 N-acetylkynurenine (2) Amino Acid Tryptophan Metabolism M48757 LC/MS Neg 100006378 2378 249.0881 NA 3817 "1,2,3-benzenetriol sulfate (2)" Xenobiotics Chemical M48762 LC/MS Neg 100006374 1709 204.9812 NA 2882 3-methoxycatechol sulfate (1) Xenobiotics Benzoate Metabolism M48763 LC/MS Neg 100006375 2163 218.9969 NA 249 C-glycosyltryptophan Amino Acid Tryptophan Metabolism M48782 LC/MS Neg 100006379 1777 365.1354 180509-18-6 10981970 9157171 199 p-cresol-glucuronide* Amino Acid Phenylalanine and Tyrosine Metabolism M48841 LC/MS Neg 100006191 2420 283.0823 17680-99-8 154035 135751 HMDB11686 1716 glycerophosphoglycerol Lipid Glycerolipid Metabolism M48857 LC/MS Polar 100001619 2430 245.0432 439964 388990 C03274 889 arabitol/xylitol Carbohydrate Pentose Metabolism M48885 LC/MS Polar 100006430 1932.4 151.0612 NA NA X - 23283 Unknown M48979 LC/MS Neg NA 796 133.0505 NA 299 tigloylglycine Amino Acid "Leucine, Isoleucine and Valine Metabolism" M48980 LC/MS Neg 1161 1886 156.0666 35842-45-6 6441567 4945715 HMDB00959 NA X - 23291 Unknown M48989 LC/MS Neg NA 3478 201.0226 NA NA X - 23293 Unknown M48992 LC/MS Neg NA 4886 169.123 NA NA X - 23294 Unknown M48993 LC/MS Neg NA 4856 169.123 NA NA X - 23295 Unknown M48994 LC/MS Neg NA 4807 169.123 NA NA X - 23297 Unknown M48996 LC/MS Neg NA 4976 169.123 NA 3262 isoeugenol sulfate Xenobiotics Food Component/Plant M48997 LC/MS Neg 100006089 3893 243.0333 NA NA X - 23369 Unknown M49228 LC/MS Neg NA 2150 188.035 NA NA X - 23585 Unknown M49461 LC/MS Pos Early NA 1378 118.0863 NA NA X - 23587 Unknown M49463 LC/MS Pos Early NA 1230 132.1018 NA NA X - 23588 Unknown M49464 LC/MS Pos Early NA 1380 403.134 NA NA X - 23593 Unknown M49469 LC/MS Pos Early NA 1531 191.1023 NA NA X - 23636 Unknown M49512 LC/MS Pos Early NA 1129 249.1076 NA NA X - 23637 Unknown M49513 LC/MS Pos Early NA 1382 235.092 NA NA X - 23639 Unknown M49515 LC/MS Pos Early NA 1640 134.081 NA NA X - 23644 Unknown M49521 LC/MS Pos Early NA 983 146.0809 NA NA X - 23649 Unknown M49526 LC/MS Pos Early NA 1645 272.076 NA NA X - 23652 Unknown M49529 LC/MS Pos Early NA 1991 171.0761 NA NA X - 23655 Unknown M49532 LC/MS Pos Early NA 2200 110.0602 NA NA X - 23680 Unknown M49557 LC/MS Pos Late NA 1049 338.232 NA NA X - 23705 Unknown M49583 LC/MS Pos Late NA 2382 796.6213 NA NA X - 11315 Unknown M49592 LC/MS Neg NA 1157 128.0715 NA 1619 1-lignoceroyl-GPC (24:0) Lipid Lysolipid M49617 LC/MS Pos Late 100002873 1907 608.465 325171-59-3 NA NA X - 23729 Unknown M49627 LC/MS Pos Early NA 1420 140.0341 NA NA X - 23736 Unknown M49634 LC/MS Pos Early NA 964 148.0602 NA NA X - 23737 Unknown M49635 LC/MS Pos Early NA 1202 188.0915 NA NA X - 23739 Unknown M49637 LC/MS Pos Early NA 1286 262.1029 NA NA X - 23749 Unknown M49647 LC/MS Pos Late NA 1916 568.428 NA NA X - 23765 Unknown M49663 LC/MS Pos Late NA 2522 552.4324 NA NA X - 23776 Unknown M49675 LC/MS Pos Early NA 2275 146.1174 NA NA X - 23780 Unknown M49679 LC/MS Pos Early NA 2190 144.1017 NA NA X - 23782 Unknown M49681 LC/MS Pos Late NA 1627 349.2732 NA NA X - 23788 Unknown M49689 LC/MS Neg NA 2449 215.0019 NA NA X - 23314 Unknown M49704 LC/MS Pos Early NA 1132 226.1283 NA NA X - 23997 Unknown M52025 LC/MS Pos Early NA 1634 223.0745 NA NA X - 24020 Unknown M52049 LC/MS Pos Early NA 3064 188.1754 NA NA X - 24024 Unknown M52053 LC/MS Pos Late NA 2710 587.4631 NA NA X - 24049 Unknown M52078 LC/MS Pos Late NA 2211 768.5887 NA NA X - 24054 Unknown M52083 LC/MS Pos Late NA 2345 726.5413 NA NA X - 24061 Unknown M52090 LC/MS Pos Late NA 2400 720.5874 NA NA X - 24097 Unknown M52126 LC/MS Pos Late NA 1954 704.5206 NA NA X - 24240 Unknown M52278 LC/MS Pos Early NA 2784 276.1553 NA NA X - 24241 Unknown M52280 LC/MS Pos Early NA 2239 186.1124 NA 355 2-hydroxybutyrate/2-hydroxyisobutyrate Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" M52281 LC/MS Polar 100008928 1258 103.0401 NA 1025 2-methylcitrate/homocitrate Energy TCA Cycle M52282 LC/MS Neg 100008929 575 205.0354 NA 1073 oleate/vaccenate (18:1) Lipid Long Chain Fatty Acid M52285 LC/MS Neg 100008930 5655 281.2486 NA NA X - 24293 Unknown M52297 LC/MS Pos Early NA 1189 226.1283 NA 1006 cis-aconitate Energy TCA Cycle M52304 LC/MS Pos Early 1829 864 192.0503 585-84-2 643757 558863 C00417 HMDB00072 1805 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol M52431 LC/MS Neg 100008952 6094 253.2173 NA 1853 "sphingomyelin (d18:1/15:0, d16:1/17:0)*" Lipid Sphingolipid Metabolism M52433 LC/MS Pos Late 100006314 2082 689.5592 121999-58-4 28532779 1852 palmitoyl dihydrosphingomyelin (d18:0/16:0)* Lipid Sphingolipid Metabolism M52434 LC/MS Pos Late 100008954 2290 705.5905 9939965 8115586 1787 "sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*" Lipid Sphingolipid Metabolism M52435 LC/MS Pos Late 100008956 2845 799.6687 NA 1856 "sphingomyelin (d18:2/24:1, d18:1/24:2)*" Lipid Sphingolipid Metabolism M52437 LC/MS Pos Late 100008957 2635 811.6687 NA 1473 1-stearoyl-2-oleoyl-GPC (18:0/18:1) Lipid Phospholipid Metabolism M52438 LC/MS Pos Late 100008904 2644 788.6164 56421-10-4 24766704 1531 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* Lipid Phospholipid Metabolism M52446 LC/MS Pos Late 100008976 2522 744.5538 9546749 7825699 1495 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) Lipid Phospholipid Metabolism M52447 LC/MS Pos Late 100008977 2424 768.5538 5289133 4451158 1484 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) Lipid Phospholipid Metabolism M52449 LC/MS Polar 100000616 870 885.5495 21403055 1487 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) Lipid Phospholipid Metabolism M52450 LC/MS Polar 1528 910 833.5185 21403024 1488 1-oleoyl-2-linoleoyl-GPI (18:1/18:2)* Lipid Phospholipid Metabolism M52451 LC/MS Polar 100008979 902 859.5339 24767723 1505 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* Lipid Phospholipid Metabolism M52452 LC/MS Pos Late 100008980 2380 786.6007 NA 1513 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* Lipid Phospholipid Metabolism M52453 LC/MS Pos Late 100008981 2165 784.5851 NA 1510 1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 or 6)* Lipid Phospholipid Metabolism M52454 LC/MS Pos Late 100008985 2199 784.5851 NA 1496 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) Lipid Phospholipid Metabolism M52461 LC/MS Pos Late 1539 2358 760.5851 26853-31-6;26853-31-6 6436017 4940699 1504 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4) Lipid Phospholipid Metabolism M52462 LC/MS Pos Late 100008914 2091 782.5694 35418-58-7 10747814 8923140 1510 1-palmitoyl-2-eicosapentaenoyl-GPC (16:0/20:5)* Lipid Phospholipid Metabolism M52463 LC/MS Pos Late 100008989 1989 780.5538 NA 1498 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* Lipid Phospholipid Metabolism M52464 LC/MS Pos Late 100008990 2198 740.5225 9546800 7825750 HMDB05323 1527 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* Lipid Phospholipid Metabolism M52465 LC/MS Pos Late 100008991 2119 764.5225 9546799 7825749 HMDB05324 1496 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* Lipid Phospholipid Metabolism M52466 LC/MS Pos Late 100008992 2317 792.5538 9546798 7825748 HMDB05334 1517 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* Lipid Phospholipid Metabolism M52467 LC/MS Polar 100008993 892 857.5186 24767674 1518 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) Lipid Phospholipid Metabolism M52468 LC/MS Polar 100008994 910 861.5499 24767694 1509 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* Lipid Phospholipid Metabolism M52470 LC/MS Pos Late 100008984 2160 732.5538 NA 2774 gamma-tocopherol/beta-tocopherol Cofactors and Vitamins Tocopherol Metabolism M52473 LC/MS Pos Late 100008998 2384 416.3643 NA 1704 1-(1-enyl-palmitoyl)-GPC (P-16:0)* Lipid Lysoplasmalogen M52474 LC/MS Pos Late 100002875 1547 480.3449 10917802 9093054 1763 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* Lipid Plasmalogen M52475 LC/MS Pos Late 100008999 2511 752.5589 9547058 7826008 HMDB05779 1765 1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPE (P-18:0/22:6)* Lipid Plasmalogen M52476 LC/MS Pos Late 100009004 2401 776.5589 24769278 1749 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* Lipid Plasmalogen M52477 LC/MS Pos Late 100009005 2600 702.5432 24769228 1691 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* Lipid Plasmalogen M52478 LC/MS Pos Late 100009007 2443 744.5902 NA NA X - 24295 Unknown M52483 LC/MS Neg NA 1152 217.0714 NA 1786 "sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*" Lipid Sphingolipid Metabolism M52495 LC/MS Pos Late 100009025 2793 773.6531 NA 1539 1-pentadecanoyl-2-linoleoyl-GPC (15:0/18:2)* Lipid Phospholipid Metabolism M52497 LC/MS Pos Late 100009035 2057 744.5538 24766615 1534 1-margaroyl-2-oleoyl-GPC (17:0/18:1)* Lipid Phospholipid Metabolism M52499 LC/MS Pos Late 100009036 2450 774.6007 24822423 1533 1-margaroyl-2-linoleoyl-GPC (17:0/18:2)* Lipid Phospholipid Metabolism M52500 LC/MS Pos Late 100009037 2242 772.5851 NA NA X - 24306 Unknown M52501 LC/MS Neg NA 1232 171.0777 NA NA X - 24307 Unknown M52502 LC/MS Neg NA 1341.5 171.0777 NA NA X - 24309 Unknown M52504 LC/MS Neg NA 4430 321.148 NA NA X - 24348 Unknown M52544 LC/MS Neg NA 4309.4 299.6386 NA 1562 "1,2-dilinoleoyl-GPC (18:2/18:2)" Lipid Phospholipid Metabolism M52603 LC/MS Pos Late 100008903 2006 782.5694 998-06-1 5288075 4450312 1791 sphinganine-1-phosphate Lipid Sphingolipid Metabolism M52605 LC/MS Pos Late 100001876 1431 382.2717 19794-97-9 520 505 HMDB01383 1516 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) Lipid Phospholipid Metabolism M52610 LC/MS Pos Late 100008915 2023 806.5694 59403-54-2 6441886 4946007 1513 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) Lipid Phospholipid Metabolism M52611 LC/MS Pos Late 100008916 2197 834.6013 59403-52-0 NA 1767 1-(1-enyl-stearoyl)-2-oleoyl-GPC (P-18:0/18:1) Lipid Plasmalogen M52612 LC/MS Pos Late 100008917 2724 772.6215 799268-63-6 24767518 1762 1-(1-enyl-stearoyl)-2-arachidonoyl-GPC (P-18:0/20:4) Lipid Plasmalogen M52613 LC/MS Pos Late 100008918 2350 794.6058 97802-56-7 24767528 1693 1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1) Lipid Plasmalogen M52614 LC/MS Pos Late 100008919 2950 730.5745 144371-68-6 24769260 1790 "sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)" Lipid Sphingolipid Metabolism M52615 LC/MS Pos Late 100008920 2312 717.5905 121999-64-2 NA 1545 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) Lipid Phospholipid Metabolism M52616 LC/MS Pos Late 100008921 2653 762.6007 59403-51-9 24766643 1559 1-stearoyl-2-dihomo-linolenoyl-GPC (18:0/20:3n3 or 6)* Lipid Phospholipid Metabolism M52629 LC/MS Pos Late 100009051 2384 812.6164 24766712 1684 1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPC (P-16:0/22:6)* Lipid Plasmalogen M52630 LC/MS Pos Late 100009008 2041 790.5745 NA 1753 1-palmitoyl-2-linoleoyl-glycerol (16:0/18:2)* Lipid Diacylglycerol M52633 LC/MS Pos Late 100009052 3080 610.5405 9543695 7822645 HMDB05207 1754 1-palmitoyl-3-linoleoyl-glycerol (16:0/18:2)* Lipid Diacylglycerol M52634 LC/MS Pos Late 100009055 3197 610.541 NA NA X - 24422 Unknown M52636 LC/MS Pos Early NA 1194 271.0921 NA NA X - 24425 Unknown M52655 LC/MS Pos Early NA 2378 130.0974 NA 1520 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* Lipid Phospholipid Metabolism M52669 LC/MS Polar 100009066 893 835.5342 24767668 NA X - 24438 Unknown M52670 LC/MS Pos Late NA 2263 768.5904 NA NA X - 24439 Unknown M52671 LC/MS Pos Late NA 2395 726.5428 NA 1690 1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPE (P-16:0/22:6)* Lipid Plasmalogen M52672 LC/MS Pos Late 100009000 2181 748.5276 5283497 4446616 1753 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* Lipid Plasmalogen M52673 LC/MS Pos Late 100009002 2270 724.5276 24769238 1750 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* Lipid Plasmalogen M52677 LC/MS Pos Late 100009069 2351 700.5276 24769229 1696 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* Lipid Plasmalogen M52682 LC/MS Pos Late 100009009 2226 742.5745 24767486 1529 1-palmitoleoyl-2-linoleoyl-GPC (16:1/18:2)* Lipid Phospholipid Metabolism M52683 LC/MS Pos Late 100009075 2003 756.5538 24766675 1554 1-palmitoyl-2-linolenoyl-GPC (16:0/18:3)* Lipid Phospholipid Metabolism M52684 LC/MS Pos Late 100009076 2034 756.5538 24766646 1537 1-palmitoyl-2-dihomo-linolenoyl-GPE (16:0/20:3)* Lipid Phospholipid Metabolism M52686 LC/MS Pos Late 100009079 2310 742.5381 24768429 1565 1-oleoyl-2-linoleoyl-GPE (18:1/18:2)* Lipid Phospholipid Metabolism M52687 LC/MS Pos Late 100009078 2270 742.5381 9546753 7825703 HMDB05349 1695 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* Lipid Plasmalogen M52689 LC/MS Pos Late 100009014 2154 766.5745 24767495 1682 1-linoleoyl-GPA (18:2)* Lipid Lysolipid M52690 LC/MS Neg 100009082 5483 433.2361 24766514 HMDB07856 1532 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)* Lipid Phospholipid Metabolism M52697 LC/MS Pos Late 100009130 2011 832.5851 24766785 1613 1-adrenoyl-GPC (22:4)* Lipid Lysolipid M52698 LC/MS Pos Late 100002871 1512 572.3711 NA 1560 1-stearoyl-2-docosapentaenoyl-GPC (18:0/22:5n3)* Lipid Phospholipid Metabolism M52699 LC/MS Pos Late 100009141 2282 836.6164 24766720 1543 1-stearoyl-2-docosapentaenoyl-GPC (18:0/22:5n6)* Lipid Phospholipid Metabolism M52700 LC/MS Pos Late 100009142 2369 836.6164 24766719 1770 1-(1-enyl-oleoyl)-GPC (P-18:1)* Lipid Lysoplasmalogen M52701 LC/MS Pos Late 100002876 1547 506.3605 NA 1708 1-(1-enyl-stearoyl)-GPC (P-18:0) * Lipid Lysoplasmalogen M52702 LC/MS Pos Late 100002877 1560 508.3762 NA 2069 1-stearyl-GPC (O-18:0)* Lipid Lyso-phospho-ether M52703 LC/MS Pos Late 100009147 1653 510.3918 2733532 2015318 1764 1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPC (P-18:0/22:6)* Lipid Plasmalogen M52704 LC/MS Pos Late 100009015 2235 818.6058 24767537 1540 1-oleoyl-2-dihomo-linolenoyl-GPC (18:1/20:3)* Lipid Phospholipid Metabolism M52705 LC/MS Pos Late 100009148 2195 810.6007 24766775 1556 1-palmitoyl-2-adrenoyl-GPC (16:0/22:4)* Lipid Phospholipid Metabolism M52706 LC/MS Pos Late 100009143 2236 810.6007 24766658 1553 1-myristoyl-2-linoleoyl-GPC (14:0/18:2)* Lipid Phospholipid Metabolism M52707 LC/MS Pos Late 100009138 1976 730.5381 24766550 1539 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* Lipid Phospholipid Metabolism M52710 LC/MS Pos Late 100009131 1969 806.5694 24766809 1766 1-(1-enyl-stearoyl)-2-linoleoyl-GPC (P-18:0/18:2)* Lipid Plasmalogen M52712 LC/MS Pos Late 100009135 2461 770.6058 24767519 1688 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* Lipid Plasmalogen M52713 LC/MS Pos Late 100009160 2218 716.5589 24767482 1761 1-(1-enyl-palmitoyl)-2-myristoyl-GPC (P-16:0/14:0)* Lipid Plasmalogen M52715 LC/MS Pos Late 100009161 2220 690.5432 24767479 1687 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* Lipid Plasmalogen M52716 LC/MS Pos Late 100009162 2454 718.5745 11146967 9322076 1581 1-palmityl-2-oleoyl-GPC (O-16:0/18:1)* Lipid Phospholipid Metabolism M52717 LC/MS Pos Late 100009020 2456 746.6058 24822830 1580 1-palmityl-2-arachidonoyl-GPC (O-16:0/20:4)* Lipid Phospholipid Metabolism M52718 LC/MS Pos Late 100009021 2183 768.5902 6443139 4947173 1549 "phosphatidylcholine (16:0/22:5n3, 18:1/20:4)*" Lipid Phospholipid Metabolism M52719 LC/MS Pos Late 100009166 2100 808.5851 NA 1583 "phosphatidylcholine (18:0/20:5, 16:0/22:5n6)*" Lipid Phospholipid Metabolism M52720 LC/MS Pos Late 100009167 2155 808.5851 NA 1555 1-palmitoyl-2-meadoyl-GPC (16:0/20:3n9)* Lipid Phospholipid Metabolism M52737 LC/MS Pos Late 100009145 2239 784.5851 24766651 1554 1-stearoyl-2-meadoyl-GPC (18:0/20:3n9)* Lipid Phospholipid Metabolism M52738 LC/MS Pos Late 100009153 2471 812.6164 24766711 1758 1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)* Lipid Plasmalogen M52748 LC/MS Pos Late 100009225 2633 728.5589 24769261 NA X - 24449 Unknown M52766 LC/MS Pos Early NA 1678 305.1447 NA NA X - 24452 Unknown M52769 LC/MS Pos Early NA 2756 205.1545 NA NA X - 24455 Unknown M52772 LC/MS Pos Early NA 2641 237.0867 NA NA X - 24456 Unknown M52773 LC/MS Pos Early NA 2538 237.0866 NA NA X - 24513 Unknown M52834 LC/MS Pos Early NA 1148 149.0556 NA NA X - 24529 Unknown M52850 LC/MS Pos Early NA 2637 564.3586 NA NA X - 24542 Unknown M52863 LC/MS Neg NA 1674 224.0566 NA NA X - 24544 Unknown M52865 LC/MS Neg NA 4448 411.184 NA NA X - 24551 Unknown M52872 LC/MS Neg NA 1695 353.1458 NA 2068 palmitoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) M52944 LC/MS Pos Late 100009233 1482 342.3367 151731 133731 1989 glycochenodeoxycholate sulfate Lipid Primary Bile Acid Metabolism M52974 LC/MS Neg 100006641 4820 263.6282 NA 2028 glycodeoxycholate sulfate Lipid Secondary Bile Acid Metabolism M52975 LC/MS Neg 100006642 4875 263.6282 NA 2060 glycocholate glucuronide (1) Lipid Primary Bile Acid Metabolism M52977 LC/MS Neg 100009259 4533 640.3339 NA 2057 glycochenodeoxycholate glucuronide (1) Lipid Primary Bile Acid Metabolism M52983 LC/MS Neg 100009264 4806 311.6658 NA 1277 adipoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) M52988 LC/MS Pos Early 100006614 2558 290.1598 28540385 1863 lactosyl-N-palmitoyl-sphingosine Lipid Sphingolipid Metabolism M53010 LC/MS Pos Late 100009030 2527 862.625 4201-62-1 NA 1794 glycosyl-N-palmitoyl-sphingosine Lipid Sphingolipid Metabolism M53013 LC/MS Pos Late 100009272 2623 700.5722 NA NA X - 24678 Unknown M53106 LC/MS Pos Early NA 1134 310.1127 NA NA X - 24699 Unknown M53127 LC/MS Pos Early NA 2402.3 241.1544 NA