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N-acetylhistidine | Amino Acid | Histidine Metabolism | 33946 | LC/MS Pos Early | 100001293 | 2065 | 198.08732 | 39145-52-3 | 75619 | 68142 | C02997 | HMDB32055 | 0.2273 | 0.4485 | 1.7229 | 0.7401 | 1.115 | 1.5092 | 1.1423 | 0.626 | 0.577 | 15.7839 | 0.8304 | 0.994 | 0.6503 | 0.3064 | 0.9034 | 0.4774 | 0.6417 | 18.8053 | 0.2273 | 13.2753 | 0.8873 | 0.4075 | 8.4472 | 11.5835 | 1.006 | 1.8679 | 1.3331 | 0.645 | 0.2273 | 2.957 | 1.2362 | 1.8734 | 1.9866 | 0.5888 | 1.2937 | 0.7506 |
N-acetylleucine | Amino Acid | Leucine, Isoleucine and Valine Metabolism | 1587 | LC/MS Neg | 1082 | 2400 | 172.09791 | 1188-21-2 | 70912 | 64075 | C02710 | HMDB11756 | 0.3502 | 0.7249 | 0.624 | 0.7052 | 1.4379 | 0.5756 | 0.8614 | 0.7472 | 1 | 1.4112 | 1.6605 | 0.3502 | 0.7958 | 1.2364 | 0.5323 | 0.5469 | 0.7039 | 1.2475 | 0.3502 | 0.491 | 1.336 | 0.3502 | 0.9963 | 1.0395 | 1.141 | 2.0863 | 2.0223 | 0.7958 | 0.4298 | 0.3502 | 0.3502 | 1.7111 | 1.1552 | 1.3652 | 1.455 | 1.3679 |
N-acetylmethionine | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 1589 | LC/MS Neg | 1083 | 1787 | 190.05434 | 65-82-7 | 448580 | 395338 | C02712 | HMDB11745 | 0.4193 | 0.5781 | 0.7479 | 0.8026 | 1.4326 | 1.1712 | 1.7239 | 1.1631 | 0.634 | 1.9323 | 0.8796 | 0.7311 | 1.2613 | 0.5658 | 0.7053 | 0.8153 | 0.6752 | 1.5855 | 0.2428 | 0.7331 | 1.0888 | 1.0288 | 0.9993 | 1.2097 | 1.7827 | 1.6941 | 2.1921 | 0.9337 | 0.6892 | 0.8937 | 0.8658 | 2.2915 | 1.7418 | 1.2599 | 1.0007 | 1.2139 |
N-acetylmethionine sulfoxide | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 45428 | LC/MS Pos Early | 100005463 | 880 | 208.06381 | 108646-71-5 | 193368 | 167798 | 0.5314 | 0.9031 | 0.6269 | 0.834 | 1.1246 | 1.3346 | 0.7517 | 1.0831 | 0.6924 | 1.1084 | 0.8045 | 0.8315 | 1.2692 | 0.6882 | 0.4961 | 0.6444 | 0.7628 | 1.2391 | 0.3009 | 0.7513 | 0.835 | 1.5384 | 1.2574 | 1.1941 | 1.4249 | 1.2764 | 2.0195 | 0.9889 | 0.6128 | 1.194 | 1.0111 | 1.7619 | 1.6811 | 0.7165 | 1.2306 | 1.4116 | ||
N-acetylneuraminate | Carbohydrate | Aminosugar Metabolism | 32377 | LC/MS Pos Early | 1162 | 660 | 310.11326 | 131-48-6 | 439197 | 10292217 | C00270 | HMDB00230 | 0.9168 | 1.5196 | 1.0096 | 0.8747 | 0.821 | 0.7707 | 1.2093 | 0.6968 | 0.8045 | 1.4122 | 0.7287 | 1.1302 | 1.1474 | 0.7987 | 1.2322 | 1.5039 | 1.2485 | 0.7026 | 0.8288 | 0.9606 | 0.9845 | 0.9548 | 0.7919 | 1.1563 | 0.9414 | 1.2926 | 0.9545 | 0.9904 | 1.3235 | 1.7084 | 1.1292 | 1.7573 | 1.527 | 0.9878 | 1.3676 | 1.0284 |
N-acetylphenylalanine | Amino Acid | Phenylalanine Metabolism | 33950 | LC/MS Neg | 100001256 | 2597 | 206.08226 | 2018-61-3 | 74839 | 67404 | C03519 | HMDB00512 | 0.8393 | 0.9 | 0.7415 | 0.8677 | 1.9903 | 0.8685 | 1.5861 | 1.0729 | 1.0541 | 1.7677 | 1.0794 | 0.686 | 0.7926 | 1.0083 | 0.8498 | 0.8431 | 0.6663 | 1.2741 | 0.5302 | 0.7121 | 0.7711 | 0.9917 | 1.0315 | 1.2021 | 1.3653 | 1.4953 | 1.1564 | 0.783 | 0.6512 | 0.7548 | 1.0903 | 1.4478 | 1.1478 | 0.7279 | 1.0874 | 1.1459 |
N-acetylputrescine | Amino Acid | Polyamine Metabolism | 37496 | LC/MS Pos Early | 192 | 2230 | 131.11789 | 18233-70-0 | 122356 | 109095 | C02714 | HMDB02064 | 0.7181 | 0.8502 | 0.9316 | 1.2308 | 1.0093 | 1.4989 | 0.2722 | 0.6362 | 1.1253 | 1.0069 | 0.9029 | 0.6045 | 0.7825 | 0.661 | 1.074 | 0.8076 | 0.5077 | 0.6803 | 0.9206 | 0.8147 | 1.37 | 1.4008 | 1.61 | 1.069 | 0.6105 | 1.7272 | 1.8279 | 0.4843 | 0.9125 | 1.7794 | 1.1587 | 0.9931 | 1.3589 | 1.3595 | 1.1152 | 1.3371 |
N-acetylserine | Amino Acid | Glycine, Serine and Threonine Metabolism | 37076 | LC/MS Pos Early | 100001851 | 800 | 148.06044 | 97-14-3 | 65249 | 58744 | HMDB02931 | 1.1818 | 0.9823 | 1.1112 | 0.9578 | 1.392 | 1.1671 | 1.3781 | 1.1362 | 1.0324 | 1.4207 | 1.0177 | 0.9762 | 1.2436 | 1.0725 | 1.0885 | 0.9584 | 1.0799 | 1.2064 | 0.4482 | 1.0359 | 0.9287 | 0.7844 | 0.9386 | 0.9724 | 1.1492 | 1.3267 | 1.4306 | 0.9311 | 0.6158 | 0.5596 | 0.8246 | 0.8583 | 0.8009 | 0.6904 | 0.9738 | 0.8251 | |
N-acetyltaurine | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 48187 | LC/MS Neg | 100005466 | 800 | 166.01795 | 159864 | 140553 | 0.8821 | 1.0225 | 1.0724 | 0.7538 | 1.1963 | 1.2542 | 0.4397 | 0.9178 | 1.3918 | 0.9534 | 0.9212 | 0.9039 | 1.0369 | 1.1283 | 0.8705 | 0.884 | 1.2299 | 0.9448 | 0.7487 | 0.9451 | 0.7847 | 1.1544 | 0.6778 | 1.0823 | 0.798 | 1.0829 | 1.686 | 0.9908 | 1.2194 | 1.0092 | 1.2923 | 0.6265 | 1.7273 | 0.4718 | 2.0004 | 1.2069 | |||
N-acetylthreonine | Amino Acid | Glycine, Serine and Threonine Metabolism | 33939 | LC/MS Polar | 100001274 | 1700 | 160.06153 | 17093-74-2 | 152204 | 3841173 | HMDB62557 | 0.9455 | 1.2733 | 0.9319 | 1.1053 | 1.1983 | 1.0361 | 1.2404 | 0.9697 | 0.963 | 1.4529 | 1.2226 | 0.9796 | 0.9201 | 1.0073 | 0.9292 | 1.1266 | 0.9043 | 1.3491 | 0.7408 | 0.9337 | 1.202 | 0.727 | 0.9873 | 1.247 | 1.7902 | 1.6895 | 1.3115 | 0.7786 | 0.7299 | 0.6908 | 0.9695 | 0.9927 | 1.1913 | 1.0518 | 1.2189 | 0.9694 | |
N-acetyltyrosine | Amino Acid | Tyrosine Metabolism | 32390 | LC/MS Polar | 100001104 | 1340 | 222.07718 | 537-55-3 | 68310 | 61606 | HMDB00866 | 0.7157 | 0.5187 | 0.5873 | 0.5187 | 3.2066 | 0.698 | 2.4007 | 1.2344 | 1.9655 | 2.4152 | 0.7041 | 0.9971 | 1.6829 | 0.9705 | 0.5187 | 0.5187 | 0.7549 | 1.0299 | 0.5187 | 0.5187 | 0.7737 | 0.5187 | 0.6984 | 1.0735 | 0.5842 | 1.0029 | 1.9067 | 0.7716 | 0.6544 | 0.5187 | 0.5187 | 1.9131 | 1.1872 | 0.6488 | 1.1269 | 1.396 | |
N-acetylvaline | Amino Acid | Leucine, Isoleucine and Valine Metabolism | 1591 | LC/MS Neg | 1084 | 1704 | 158.08226 | 96-81-1 | 66789 | 60154 | HMDB11757 | 0.9237 | 1.4234 | 0.716 | 0.9014 | 1.4076 | 1.0184 | 0.8123 | 0.9861 | 1.2467 | 1.2703 | 0.823 | 0.9521 | 0.5703 | 0.7886 | 1.0401 | 1.2707 | 1.0842 | 1.5826 | 0.3858 | 0.6764 | 1.1625 | 0.8687 | 1.0139 | 1.0171 | 1.2171 | 1.8961 | 2.2005 | 1.1914 | 0.5242 | 0.49 | 0.9766 | 1.3868 | 0.9162 | 1.1801 | 0.9777 | 0.9265 | |
N-alpha-acetylornithine | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 32984 | LC/MS Pos Early | 100000285 | 2000 | 175.10772 | 6205-08-09T0:0:0+0000 | 439232 | 388369 | C00437 | HMDB03357 | 1.1764 | 0.6464 | 1.3419 | 0.9697 | 0.9386 | 0.7851 | 1.3445 | 0.8197 | 0.7622 | 1.4891 | 0.8956 | 0.6158 | 0.9151 | 0.8779 | 1.2097 | 1.4811 | 1.2458 | 1.9724 | 0.6444 | 1.129 | 0.8599 | 0.8091 | 1.0303 | 1.3873 | 1.0785 | 1.2201 | 1.1905 | 0.9525 | 0.8495 | 0.6835 | 1.4211 | 1.3359 | 1.2961 | 0.7295 | 1.695 | 0.7759 |
N-delta-acetylornithine | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 43249 | LC/MS Pos Early | 100004523 | 1877 | 175.10772 | 9920500 | 8096135 | 0.4933 | 0.9026 | 0.9843 | 1 | 0.986 | 1.34 | 0.4205 | 0.5991 | 0.647 | 0.4423 | 0.9059 | 0.5337 | 0.4205 | 0.7387 | 0.4205 | 0.7624 | 0.4205 | 0.4205 | 3.7335 | 1.2306 | 1.3011 | 1.4908 | 1.7314 | 1.3703 | 0.8933 | 1.598 | 0.86 | 1.0716 | 1.8484 | 2.6431 | 0.9338 | 0.4205 | 1.3606 | 1.6679 | 1.0838 | 1.9154 | |||
N-formylmethionine | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 2829 | LC/MS Neg | 194 | 1543.8 | 176.03869 | 4289-98-9 | 439750 | 388809 | C03145 | HMDB01015 | 0.5178 | 0.5124 | 0.5124 | 0.5124 | 1.1062 | 0.5124 | 2.1835 | 0.9397 | 1.0106 | 2.2062 | 1.5719 | 0.5402 | 1.1173 | 0.836 | 0.9719 | 0.8849 | 0.9894 | 1.2846 | 0.5124 | 0.5124 | 0.5124 | 0.5124 | 0.5124 | 1.0613 | 2.3859 | 1.9286 | 1.3543 | 0.5124 | 0.5124 | 0.5124 | 0.7722 | 1.8469 | 0.7857 | 0.5124 | 0.9683 | 0.5699 |
N-formylphenylalanine | Amino Acid | Tyrosine Metabolism | 48433 | LC/MS Neg | 100006056 | 2360 | 192.06661 | 13200-85-6 | 759256 | 663938 | 0.8771 | 0.7966 | 0.6702 | 0.8762 | 1.3947 | 0.6775 | 2.1772 | 1.2871 | 0.8956 | 1.7646 | 1.3204 | 0.739 | 1.1619 | 1.0574 | 1.1958 | 1.163 | 0.9655 | 1.3106 | 0.5584 | 0.85 | 0.9335 | 0.7056 | 1.155 | 1.2697 | 2.2591 | 1.6697 | 0.9897 | 0.6585 | 0.7542 | 0.6597 | 1.061 | 1.4946 | 0.9516 | 0.7107 | 1.0911 | 1.0103 | ||
N-methyl-GABA | Amino Acid | Glutamate Metabolism | 39577 | LC/MS Pos Early | 100003152 | 2109 | 118.08626 | 1119-48-8 | 70703 | 63869 | C15987 | 2.9587 | 0.8176 | 1.03 | 0.6902 | 0.5134 | 1.1112 | 0.5737 | 0.801 | 0.8943 | 0.8372 | 1.4037 | 0.594 | 0.508 | 0.635 | 1.9069 | 0.8987 | 0.9275 | 1.2912 | 0.9391 | 1.2474 | 1.6081 | 0.6925 | 0.97 | 1.1958 | 1.5981 | 1.0886 | 1.5701 | 0.7503 | 1.5704 | 2.4608 | 0.8241 | 1.0689 | 1.419 | 0.7809 | 1.6296 | 1.2426 | |
N-methylproline | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 37431 | LC/MS Pos Early | 100001956 | 1335 | 130.08626 | 475-11-6 | 557 | 541 | 1.2106 | 1.3363 | 0.3557 | 1.1562 | 0.9191 | 0.9379 | 0.3557 | 0.5334 | 0.8253 | 1 | 1.1786 | 1.1091 | 0.5279 | 0.6958 | 0.9078 | 0.8975 | 0.5424 | 1.1227 | 0.9868 | 0.8565 | 0.8624 | 0.8469 | 1.1203 | 1.3921 | 1.5023 | 1.219 | 0.7559 | 0.5828 | 1.0821 | 1.8962 | 1.2975 | 0.9481 | 1.5582 | 1.6012 | 1.5065 | 1.678 | ||
N-methyltaurine | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 42989 | LC/MS Pos Early | 100004056 | 670 | 140.03759 | 107-68-6 | 7882 | 7594 | 1.6593 | 0.8972 | 1.3932 | 1.2655 | 0.9164 | 0.9007 | 0.7203 | 1.2695 | 1.3598 | 1.231 | 3.4779 | 1.5315 | 2.3189 | 1.7194 | 1.4139 | 1.0117 | 0.6321 | 1.1242 | 0.8567 | 0.9883 | 0.7824 | 0.5621 | 1.5757 | 0.8138 | 1.1483 | 0.6291 | 1.8832 | 0.8923 | 0.9845 | 0.8112 | 0.8563 | 0.9026 | 1.4197 | 0.7228 | 1.2891 | 0.6181 | ||
N-monomethylarginine | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 43586 | LC/MS Pos Early | 100004488 | 2845 | 189.13461 | 53308-83-1 | 132862 | 117259 | C03884 | HMDB29416 | 0.9476 | 0.8707 | 1.0646 | 1.0531 | 1.2259 | 0.909 | 1.1399 | 1.0575 | 1.0033 | 1.184 | 1.0318 | 0.8704 | 1.1489 | 1.0613 | 0.9967 | 0.848 | 1.0324 | 1.1153 | 0.5438 | 0.7982 | 0.9555 | 0.7846 | 0.7701 | 0.8991 | 1.1419 | 1.0631 | 1.1731 | 0.842 | 0.8909 | 0.7193 | 0.9765 | 1.0463 | 1.0365 | 0.9566 | 1.0114 | 0.8171 |
N-myristoyl-sphingosine (d18:1/14:0)* | Lipid | Ceramides | 57366 | LC/MS Pos Late | 100015608 | 2479 | 510.48807 | 5282310 | 4445481 | C13916 | HMDB11773 | 1.0761 | 0.7465 | 1.3017 | 0.8477 | 1.4394 | 0.6108 | 1.2996 | 0.753 | 1.1791 | 1.4567 | 1.018 | 0.6589 | 1.3438 | 1.0002 | 0.9998 | 0.8025 | 1.1293 | 1.0543 | 0.47 | 0.5437 | 0.741 | 0.6522 | 0.6522 | 0.5925 | 1.1075 | 1.0213 | 1.5691 | 0.8922 | 0.6088 | 0.532 | 0.8235 | 1.2475 | 1.0758 | 1.2103 | 1.4342 | 0.6484 | |
N-oleoyltaurine | Lipid | Endocannabinoid | 39732 | LC/MS Neg | 100003119 | 5610 | 388.2527 | 52514-04-2 | 6437033 | 4941625 | 1.132 | 0.9987 | 1.2249 | 0.5074 | 1.0135 | 1.1834 | 1.6838 | 0.6806 | 0.674 | 1.7031 | 0.5658 | 0.8939 | 2.6283 | 1.1176 | 1.0659 | 0.3481 | 0.747 | 1.9157 | 0.9988 | 0.5044 | 0.3273 | 0.5789 | 1.073 | 1.1821 | 0.5066 | 1.0012 | 1.5852 | 0.8046 | 0.4945 | 0.468 | 0.7303 | 1.6671 | 1.2946 | 0.8488 | 1.6291 | 1.2238 | ||
N-palmitoyl-sphingosine (d18:1/16:0) | Lipid | Ceramides | 44877 | LC/MS Pos Late | 1518 | 2893 | 538.51937 | 24696-26-2 | 5283564 | 4446677 | HMDB04949 | 1.0423 | 1.1259 | 1.7166 | 1.1113 | 1.5237 | 0.487 | 1.2005 | 0.7832 | 1.0663 | 1.7784 | 1.1187 | 0.7042 | 1.0579 | 0.662 | 0.7757 | 0.8939 | 1.1764 | 0.8197 | 0.3639 | 0.662 | 0.7596 | 0.397 | 0.428 | 0.8275 | 1.439 | 1.3419 | 2.3396 | 0.9577 | 0.3295 | 0.5063 | 0.7756 | 1.6158 | 1.3079 | 1.0964 | 1.1669 | 0.7918 | |
N-palmitoyltaurine | Lipid | Endocannabinoid | 39835 | LC/MS Neg | 100003239 | 5560 | 362.23705 | 83982-06-3 | 14435932 | 1.0381 | 0.9203 | 1.0801 | 0.6939 | 1.1619 | 1.1844 | 1.1104 | 0.6323 | 0.705 | 1.6623 | 0.559 | 0.9358 | 2.2784 | 1.0736 | 1.0026 | 0.4557 | 0.6568 | 2.2832 | 1.1151 | 0.6151 | 0.3552 | 0.4681 | 1.3005 | 1.4014 | 0.5637 | 0.9974 | 1.767 | 0.8347 | 0.575 | 0.3913 | 0.8909 | 2.0316 | 1.3872 | 0.5894 | 1.2082 | 1.0508 | |||
N-stearoyltaurine | Lipid | Endocannabinoid | 39730 | LC/MS Neg | 100003240 | 5782 | 390.26835 | 63155-80-6 | 168274 | 147194 | 0.9967 | 0.7602 | 1.5242 | 0.6043 | 1.3298 | 1.2438 | 1.6576 | 0.7424 | 1.0033 | 1.3598 | 0.6829 | 0.9445 | 2.2824 | 1.2677 | 1.4133 | 0.3785 | 0.7873 | 2.5536 | 1.2066 | 0.6633 | 0.3736 | 0.7915 | 1.2328 | 1.6273 | 0.5571 | 0.7859 | 1.5629 | 0.8536 | 0.5482 | 0.5446 | 0.9644 | 2.266 | 1.4841 | 0.7569 | 1.4211 | 1.0844 | ||
N2,N2-dimethylguanine | Nucleotide | Purine Metabolism, Guanine containing | 37081 | LC/MS Pos Early | 100001853 | 2465 | 180.08799 | 1445-15-4 | 74047 | 66666 | 0.4862 | 0.8669 | 0.766 | 0.4862 | 0.6634 | 0.4862 | 0.7306 | 0.4862 | 1.0943 | 0.4862 | 0.4862 | 1.0963 | 0.7804 | 1.0214 | 0.4862 | 0.4862 | 0.912 | 0.794 | 0.4862 | 0.4862 | 0.4862 | 0.4862 | 1.1641 | 0.6421 | 1.4526 | 1.6523 | 2.1721 | 0.4862 | 0.4862 | 0.5149 | 0.6781 | 2.9224 | 1.4097 | 5.2595 | 1.5346 | 1 | ||
N2-acetyllysine | Amino Acid | Lysine Metabolism | 36751 | LC/MS Polar | 100001721 | 3372.6 | 187.10881 | 1946-82-3 | 92907 | 83869 | C12989 | HMDB00446 | 0.4325 | 0.7088 | 0.991 | 1.0615 | 0.5267 | 1.069 | 0.7821 | 0.5612 | 0.412 | 1.3003 | 0.9666 | 0.4432 | 0.4458 | 0.4892 | 0.9589 | 0.9665 | 0.8165 | 2.5492 | 1.3622 | 1.3411 | 1.0239 | 0.4058 | 1.9434 | 1.693 | 1.0746 | 1.4833 | 2.2855 | 0.5032 | 0.824 | 1.5384 | 1.009 | 1.8787 | 3.286 | 1.5247 | 2.7522 | 0.9677 |
N6,N6,N6-trimethyllysine | Amino Acid | Lysine Metabolism | 1498 | LC/MS Pos Early | 189 | 2825 | 189.15976 | 23284-33-5 | 440120 | 140379 | C03793 | HMDB01325 | 0.7225 | 0.8076 | 0.9811 | 1.1997 | 1.2815 | 0.7527 | 1.5396 | 1.1644 | 0.8441 | 1.422 | 1.2199 | 0.7402 | 1.3398 | 0.9212 | 1.1395 | 0.9383 | 0.8913 | 1.3642 | 0.4332 | 0.746 | 1.0587 | 0.6209 | 0.8004 | 0.9848 | 1.8204 | 1.5477 | 1.083 | 1.0152 | 0.8719 | 0.6468 | 0.976 | 1.1135 | 1.0523 | 1.0877 | 1.1078 | 0.8761 |
N6,N6-dimethyllysine | Amino Acid | Lysine Metabolism | 62862 | LC/MS Pos Early | 100020417 | 2831 | 175.14411 | 2259-86-1 | 193344 | 167778 | C05545 | HMDB13287 | 0.8832 | 0.9248 | 0.9672 | 1.1453 | 1.3748 | 0.8297 | 1.337 | 1.0083 | 0.9347 | 1.3613 | 1.216 | 0.8227 | 1.1154 | 0.9917 | 1.127 | 1.0153 | 1.0913 | 1.2333 | 0.6231 | 0.8292 | 1.1733 | 0.8203 | 0.9374 | 0.9782 | 1.5214 | 1.2897 | 1.0857 | 0.9865 | 0.8569 | 0.7656 | 0.9789 | 1.0213 | 1.1421 | 0.8466 | 1.0354 | 0.8689 |
N6-acetyllysine | Amino Acid | Lysine Metabolism | 36752 | LC/MS Pos Early | 100001734 | 2131 | 189.12337 | 692-04-6 | 92832 | 83801 | C02727 | HMDB00206 | 0.8565 | 1.006 | 1.9153 | 1.2148 | 1.1473 | 1.6575 | 1.1313 | 1.0445 | 0.7506 | 0.9496 | 0.8035 | 0.8678 | 1.0206 | 0.6867 | 0.8776 | 0.7099 | 1.5946 | 1.0713 | 0.7289 | 0.686 | 0.994 | 0.482 | 0.9637 | 0.7508 | 1.0302 | 0.8227 | 1.5255 | 0.7933 | 0.7689 | 1.0683 | 0.6392 | 1.2652 | 2.6367 | 1.0809 | 1.7647 | 1.0407 |
N6-carbamoylthreonyladenosine | Nucleotide | Purine Metabolism, Adenine containing | 35157 | LC/MS Neg | 100001415 | 2164 | 411.12698 | 24719-82-2 | 161466 | 141829 | HMDB41623 | 0.748 | 0.8536 | 1.1686 | 0.8644 | 0.8932 | 0.9837 | 1.095 | 1.0422 | 1.0163 | 1.3244 | 0.9319 | 0.7844 | 1.357 | 1.3184 | 0.9334 | 0.8885 | 1.0862 | 1.319 | 0.7911 | 0.8887 | 0.9189 | 0.5558 | 0.8855 | 0.9382 | 1.3306 | 1.3197 | 1.3592 | 0.6663 | 1.1313 | 0.7618 | 0.9627 | 1.6394 | 1.6235 | 2.1951 | 1.6035 | 1.2398 | |
N6-carboxymethyllysine | Carbohydrate | Advanced Glycation End-product | 36713 | LC/MS Pos Early | 100001768 | 2500 | 205.11829 | 5746-04-03T0:0:0+0000 | 123800 | 11217184 | 0.7245 | 0.7711 | 1.1101 | 0.8256 | 0.6184 | 0.9939 | 0.9859 | 1.0783 | 0.7813 | 0.981 | 1.1753 | 0.8318 | 1.0217 | 0.7075 | 0.8541 | 0.8814 | 1.0638 | 1.9346 | 1.0738 | 0.8314 | 1.0096 | 0.7759 | 1.0311 | 1.0061 | 1.2342 | 1.1074 | 1.0244 | 0.8695 | 1.0138 | 0.9297 | 1.086 | 0.9157 | 1.0896 | 1.0152 | 1.0069 | 0.8759 | ||
N6-formyllysine | Amino Acid | Lysine Metabolism | 17895 | LC/MS Pos Early | 100000486 | 1992 | 175.10772 | 1190-48-3 | 70923 | 64085 | 1.0601 | 0.9482 | 0.8423 | 1.488 | 1.4709 | 0.7013 | 1.3536 | 0.9857 | 0.9239 | 0.7598 | 1.3424 | 0.9355 | 0.8566 | 0.7673 | 1.2534 | 1.0065 | 0.6045 | 0.9671 | 0.9935 | 0.633 | 0.7608 | 0.9842 | 0.9801 | 1.1721 | 1.3989 | 1.5604 | 0.8683 | 0.8066 | 1.0793 | 1.5005 | 1.2964 | 1.2042 | 1.496 | 1.2231 | 1.9514 | 1.7298 | ||
N6-methyllysine | Amino Acid | Lysine Metabolism | 62860 | LC/MS Pos Early | 100003415 | 2831 | 161.12846 | 1188-07-4 | 164795 | 144469 | C02728 | HMDB02038 | 1.0149 | 0.7646 | 0.9957 | 0.8452 | 1.0966 | 0.9106 | 1.1691 | 0.9052 | 1.071 | 1.1362 | 1.0043 | 0.954 | 1.0598 | 1.05 | 1.0974 | 1.0087 | 1.0644 | 0.8671 | 0.8627 | 0.8016 | 0.9033 | 0.8508 | 0.9107 | 0.8863 | 1.1751 | 1.0866 | 1.0043 | 0.9201 | 0.8908 | 0.8901 | 0.9357 | 1.0233 | 1.1668 | 1.2187 | 1.1913 | 0.99 |
N6-succinyladenosine | Nucleotide | Purine Metabolism, Adenine containing | 48130 | LC/MS Neg | 100001664 | 940 | 382.10043 | 4542-23-8 | 165243 | HMDB00912 | 0.4614 | 0.4675 | 1.5027 | 0.9085 | 1.1657 | 0.7899 | 0.5673 | 0.5507 | 1.4575 | 1.0142 | 0.7397 | 1.2026 | 0.9898 | 1.5641 | 0.959 | 0.5147 | 1.1388 | 1.1256 | 0.3139 | 1.156 | 1.0771 | 0.4846 | 0.3139 | 1.1014 | 0.6197 | 0.3139 | 0.9799 | 1.1496 | 1.1703 | 2.5258 | 1.1234 | 0.496 | 1.0102 | 0.6605 | 0.8754 | 1.1976 | ||
nervonate (24:1n9)* | Lipid | Long Chain Monounsaturated Fatty Acid | 52674 | LC/MS Neg | 100001231 | 6804 | 365.3425 | 506-37-6 | 5281120 | 4444565 | C08323 | HMDB02368 | 1.1276 | 1.0098 | 1.0098 | 0.9276 | 0.9943 | 0.884 | 1.1162 | 0.8279 | 1.0057 | 1.7203 | 0.7089 | 1.1248 | 1.5426 | 0.8885 | 1.2142 | 0.5692 | 0.6411 | 1.3937 | 0.668 | 0.4337 | 0.3384 | 0.493 | 0.6235 | 1.6086 | 0.9828 | 1.5179 | 1.3425 | 0.9324 | 0.6924 | 0.646 | 0.7875 | 2.471 | 1.5217 | 1.2344 | 1.4768 | 1.1437 |
nervonoylcarnitine (C24:1)* | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) | 57531 | LC/MS Pos Late | 100015846 | 1602 | 510.45168 | 0.8868 | 0.8432 | 0.941 | 1.036 | 1.5814 | 0.4246 | 0.4246 | 0.896 | 1.0687 | 1.4295 | 1.7843 | 0.9942 | 1.7917 | 1.0228 | 1.4097 | 0.74 | 0.8134 | 1.203 | 1.2378 | 1.0164 | 0.6186 | 0.8775 | 0.918 | 0.9405 | 1.4507 | 1.6548 | 0.9757 | 0.6527 | 0.4246 | 1.0058 | 0.9275 | 1.1441 | 1.1351 | 1.4297 | 0.9302 | 0.8438 | |||||
nicotinamide | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 594 | LC/MS Pos Early | 432 | 1942 | 123.05529 | 98-92-0 | 936 | 911 | C00153 | HMDB01406 | 0.9405 | 0.977 | 0.993 | 0.9571 | 1.2095 | 0.8409 | 1.2397 | 0.8904 | 0.9358 | 1.0635 | 1.3291 | 0.8844 | 0.8534 | 0.8814 | 1.0128 | 1.3253 | 0.9255 | 1.0323 | 0.5827 | 0.9708 | 1.2113 | 0.7059 | 0.7577 | 1.0279 | 1.2246 | 1.1445 | 0.9435 | 0.8678 | 0.9999 | 1.0906 | 1.0141 | 1.0001 | 1.0729 | 1.0323 | 1.2638 | 1.0115 |
nicotinamide adenine dinucleotide (NAD+) | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 5278 | LC/MS Neg | 1310 | 1434 | 662.10184 | 53-84-9 | 5893 | 5681 | C00003 | HMDB00902 | 0.9617 | 0.9134 | 0.946 | 1.1607 | 1.1582 | 1.012 | 1.2708 | 0.903 | 0.994 | 1.509 | 1.4048 | 1.0763 | 1.4501 | 1.0597 | 1.1296 | 1.0638 | 0.8154 | 0.7923 | 0.7975 | 1.0479 | 0.8738 | 0.6517 | 0.803 | 0.869 | 1.6985 | 1.2501 | 0.7669 | 0.8004 | 1.1025 | 0.7108 | 0.9612 | 0.6898 | 0.8059 | 1.206 | 1.1641 | 1.006 |
nicotinamide ribonucleotide (NMN) | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 22152 | LC/MS Pos Early | 1312 | 766 | 335.06388 | 1094-61-7 | 14180 | 13553 | C00455 | HMDB00229 | 0.5821 | 0.2926 | 1.0844 | 0.8584 | 0.6028 | 1.0949 | 2.2065 | 0.946 | 0.2926 | 0.2926 | 0.5232 | 1.1767 | 2.6244 | 1.8963 | 0.9448 | 1.1932 | 1.2668 | 0.9407 | 0.5686 | 2.6139 | 2.959 | 3.7325 | 1.0537 | 0.6467 | 1.0466 | 0.2926 | 0.9249 | 0.4817 | 0.794 | 2.2615 | 1.833 | 0.2926 | 0.9534 | 0.3126 | 0.2926 | 0.2926 |
nicotinamide riboside | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 33013 | LC/MS Pos Early | 100001310 | 2040 | 255.09755 | 1341-23-7 | 439924 | C03150 | HMDB00855 | 0.1863 | 0.5125 | 0.4912 | 0.1863 | 0.7701 | 0.9008 | 1.5081 | 0.1863 | 0.1863 | 0.9466 | 1.0448 | 1.6718 | 0.8265 | 1.029 | 1.1239 | 1.2722 | 0.3266 | 0.789 | 0.1863 | 0.4235 | 2.1632 | 0.5922 | 0.7523 | 1.3018 | 1.4045 | 1.2535 | 1.0494 | 0.3763 | 0.9116 | 1.8982 | 0.3017 | 0.971 | 1.985 | 1.159 | 1.2649 | 1.5818 | |
nicotinate | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 1504 | LC/MS Pos Early | 567 | 1673 | 124.03931 | 59-67-6 | 938 | 913 | C00253 | HMDB01488 | 1.4356 | 0.9317 | 0.5866 | 1.0329 | 1.3535 | 0.5326 | 0.8444 | 0.745 | 1.7061 | 0.5757 | 1.1641 | 0.9131 | 0.1422 | 0.5329 | 1.0951 | 1.4498 | 0.5214 | 0.4972 | 0.7799 | 0.7765 | 0.6035 | 1.0001 | 0.555 | 1.2166 | 0.9999 | 1.5385 | 0.8862 | 1.0602 | 0.6876 | 1.55 | 1.1009 | 1.2826 | 1.367 | 3.2422 | 1.8012 | 1.6752 |
nisinate (24:6n3) | Lipid | Long Chain Polyunsaturated Fatty Acid (n3 and n6) | 57810 | LC/MS Neg | 100015785 | 5657 | 355.26425 | 68378-49-4 | 11792612 | 9967286 | HMDB02007 | 1.0837 | 0.7326 | 0.8345 | 0.8908 | 0.8168 | 1.0309 | 0.8846 | 0.7006 | 0.7522 | 1.4886 | 1.2148 | 1.3472 | 1.9043 | 1.0745 | 1.2645 | 0.6205 | 0.9012 | 1.4173 | 0.7422 | 0.4958 | 0.5079 | 0.5476 | 0.8034 | 1.9538 | 1.2073 | 1.4277 | 1.1637 | 0.9691 | 0.9333 | 0.5562 | 0.8957 | 1.5568 | 1.1668 | 1.1389 | 1.2932 | 1.1801 | |
nonadecanoate (19:0) | Lipid | Long Chain Saturated Fatty Acid | 1356 | LC/MS Neg | 892 | 6068 | 297.2799 | 646-30-0 | 12591 | 12071 | C16535 | HMDB00772 | 0.8725 | 0.8271 | 1.0193 | 0.8476 | 0.8608 | 1.1882 | 1.1271 | 0.7996 | 0.8378 | 1.3833 | 0.9416 | 1.2376 | 1.697 | 1.0546 | 1.2935 | 0.6562 | 0.751 | 1.6996 | 0.8556 | 0.6413 | 0.6133 | 0.6831 | 0.9088 | 1.791 | 0.8439 | 1.1895 | 1.0641 | 1.2414 | 0.9975 | 0.8097 | 0.9539 | 1.7085 | 1.0916 | 1.0025 | 1.2792 | 1.2152 |
O-methyltyrosine | Amino Acid | Tyrosine Metabolism | 37451 | LC/MS Pos Early | 100002078 | 2790 | 196.09682 | 1080-06-4 | 76957 | 69406 | HMDB14903 | 0.906 | 0.8304 | 0.8396 | 1.3205 | 1.9863 | 0.9769 | 2.6424 | 1.0231 | 0.7704 | 2.2867 | 1.7824 | 0.4709 | 1.3479 | 0.7613 | 1.3292 | 1.04 | 0.7898 | 1.4306 | 0.4709 | 0.5868 | 1.9542 | 0.525 | 0.8159 | 0.9057 | 2.9024 | 1.6319 | 1.4003 | 1.1191 | 0.9238 | 0.4709 | 0.8887 | 0.4709 | 0.8436 | 0.5234 | 1.2792 | 0.4709 | |
O-sulfo-L-tyrosine | Xenobiotics | Chemical | 45413 | LC/MS Neg | 100005384 | 990 | 260.02343 | 514186 | 448617 | 0.6546 | 1.011 | 0.8195 | 0.4818 | 1.8719 | 0.5942 | 0.9861 | 0.7926 | 0.6321 | 1.0745 | 1.863 | 0.4414 | 0.4414 | 0.4414 | 1.0269 | 0.7973 | 1.0954 | 1.1775 | 1.4986 | 0.8289 | 1.1769 | 0.6567 | 0.768 | 0.4414 | 0.9328 | 1.8528 | 2.0024 | 1.5285 | 0.4872 | 0.4414 | 0.989 | 1.5979 | 0.7737 | 1.715 | 1.2045 | 1.192 | |||
octadecenedioate (C18:1-DC)* | Lipid | Fatty Acid, Dicarboxylate | 61861 | LC/MS Neg | 100019978 | 4875 | 311.22279 | 1.1265 | 1.0241 | 1.2957 | 0.8563 | 1.3069 | 1.0083 | 1.5235 | 0.9613 | 0.3691 | 1.2759 | 0.8879 | 0.9786 | 1.3604 | 1.3732 | 0.7919 | 0.8284 | 0.6814 | 0.3691 | 1.2709 | 1.1856 | 1.8424 | 0.8878 | 1.7233 | 1.1843 | 0.957 | 1.7123 | 0.8044 | 0.808 | 0.3691 | 0.585 | 0.9899 | 0.9454 | 0.9917 | 1.2753 | 0.973 | 1.0652 | |||||
oleate/vaccenate (18:1) | Lipid | Long Chain Monounsaturated Fatty Acid | 52285 | LC/MS Neg | 100008930 | 5655 | 281.2486 | 0.8411 | 0.751 | 1.0256 | 0.792 | 0.8016 | 1.08 | 1.0505 | 0.7767 | 0.8223 | 1.382 | 1.0624 | 1.1932 | 1.6193 | 1.0749 | 1.2207 | 0.7357 | 0.7995 | 1.3514 | 0.6046 | 0.6273 | 0.7328 | 0.5821 | 0.7256 | 1.4751 | 1.0033 | 1.018 | 0.9967 | 1.1481 | 0.879 | 0.6181 | 0.9433 | 1.4062 | 1.0083 | 0.9844 | 1.3206 | 1.0295 | |||||
oleoyl ethanolamide | Lipid | Endocannabinoid | 38102 | LC/MS Neg | 1137 | 6450 | 324.2908 | 11-58-0;111-58-0 | 5283454 | 4446574 | HMDB02088 | 1.247 | 0.6581 | 0.5667 | 0.7192 | 1.0083 | 0.8739 | 2.1733 | 0.7135 | 1.1086 | 2.5495 | 0.6651 | 1.0445 | 2.2578 | 1.3685 | 2.3817 | 0.4048 | 0.9917 | 28.6069 | 0.8627 | 0.3573 | 0.2386 | 0.6903 | 0.8274 | 1.28 | 0.3497 | 1.0695 | 1.2161 | 1.2839 | 0.6655 | 0.4251 | 1.1098 | 1.8927 | 0.9175 | 1.2882 | 1.7683 | 0.8346 | |
oleoylcarnitine (C18:1) | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) | 35160 | LC/MS Pos Late | 100001501 | 1423 | 426.35779 | 38677-66-6 | 6441392 | 21403150 | HMDB05065 | 0.2854 | 0.2854 | 3.9126 | 1.0672 | 1.2924 | 0.9488 | 0.4821 | 1.496 | 0.9952 | 0.8327 | 0.8339 | 0.3089 | 0.5125 | 1.6108 | 0.647 | 0.306 | 2.5852 | 5.2986 | 0.8075 | 1.0696 | 1.531 | 1.2108 | 1.9219 | 0.5566 | 1.0505 | 0.7513 | 2.164 | 0.5267 | 0.3012 | 0.2854 | 0.5093 | 1.9424 | 2.7218 | 0.2854 | 1.0048 | 0.2854 | |
oleoylcholine | Lipid | Fatty Acid Metabolism (Acyl Choline) | 53260 | LC/MS Pos Late | 100009331 | 1449 | 368.35231 | 0.8462 | 0.5807 | 1.3374 | 0.5807 | 1.4139 | 0.5807 | 2.4497 | 0.7507 | 1.1095 | 2.136 | 0.5807 | 0.6302 | 1.8649 | 0.5807 | 1 | 0.5807 | 0.8653 | 1.2621 | 1.0949 | 0.5807 | 0.9271 | 0.6936 | 0.5807 | 0.5807 | 0.5807 | 0.6777 | 0.7328 | 0.5807 | 0.5807 | 0.5807 | 0.5807 | 1.825 | 0.5807 | 0.5807 | 0.5807 | 0.5807 | |||||
omega-3 arachidonate (20:4n3) | Lipid | Long Chain Polyunsaturated Fatty Acid (n3 and n6) | 19387 | LC/MS Neg | 100000582 | 5510 | 303.23295 | 24880-40-8 | 11722594 | 9897310 | HMDB02177 | 0.5766 | 0.675 | 0.854 | 0.7656 | 0.6376 | 1.0175 | 1.1915 | 0.6772 | 0.6964 | 1.8288 | 1.6583 | 1.2778 | 2.1144 | 1.2126 | 1.4023 | 0.766 | 0.6149 | 1.3105 | 0.4477 | 0.6285 | 0.9487 | 0.521 | 0.6866 | 1.944 | 1.5868 | 1.3253 | 1.0346 | 1.3434 | 0.9567 | 0.7023 | 0.9825 | 1.3444 | 1.0241 | 0.9 | 1.556 | 1.2369 | |
ophthalmate | Amino Acid | Glutathione Metabolism | 34592 | LC/MS Pos Early | 100001311 | 2085 | 290.13467 | 495-27-2 | 7018721 | 7993181 | HMDB05765 | 1.2786 | 0.7749 | 1.3078 | 0.6503 | 2.5911 | 0.9169 | 11.9769 | 1.2495 | 0.9841 | 3.4019 | 1.0167 | 0.5248 | 2.7067 | 1.0108 | 1.1413 | 0.6608 | 2.9003 | 0.9081 | 5.6206 | 0.4401 | 0.517 | 1.2292 | 0.9882 | 0.6151 | 0.5034 | 0.2872 | 1.5015 | 0.9892 | 0.951 | 2.174 | 0.5059 | 1.2691 | 1.8058 | 2.9167 | 0.4372 | 0.9226 | |
ornithine | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 1493 | LC/MS Pos Early | 444 | 2800 | 133.09716 | 3184-13-2 | 6262 | 6026 | C00077 | HMDB03374 | 1.6678 | 1.0283 | 0.8419 | 1.2572 | 1.397 | 0.6346 | 1.5974 | 0.9941 | 1.1232 | 0.989 | 1.0927 | 0.9269 | 1.4946 | 0.5753 | 0.839 | 0.7725 | 0.6202 | 0.6521 | 1.2341 | 0.559 | 0.5234 | 0.7917 | 0.5803 | 1.4696 | 1.1328 | 1.6294 | 1.2251 | 0.5669 | 0.8471 | 0.9233 | 1.0059 | 0.8515 | 1.018 | 1.3061 | 1.1466 | 1.1409 |
orotate | Nucleotide | Pyrimidine Metabolism, Orotate containing | 1505 | LC/MS Polar | 445 | 1638.1 | 155.00983 | 50887-69-9 | 967 | 942 | C00295 | HMDB00226 | 0.9691 | 1.0496 | 1.0309 | 0.5887 | 19.3551 | 0.5026 | 3.8362 | 0.8943 | 0.8328 | 1.6542 | 2.1587 | 0.7837 | 1.3742 | 1.0378 | 0.4058 | 0.5812 | 1.0445 | 0.3639 | 1.6692 | 0.8898 | 0.9625 | 1.4251 | 0.2909 | 1.0478 | 1.673 | 0.9254 | 0.6318 | 0.8262 | 0.4067 | 1.7761 | 0.6032 | 5.772 | 1.0354 | 1.8916 | 0.8129 | 1.1652 |
orotidine | Nucleotide | Pyrimidine Metabolism, Orotate containing | 35172 | LC/MS Polar | 100001416 | 2250 | 287.05209 | 314-50-1 | 92751 | 83729 | HMDB00788 | 0.9929 | 0.8103 | 0.5284 | 0.5284 | 1.9879 | 0.8735 | 0.5284 | 0.5284 | 0.5284 | 0.5284 | 0.5284 | 0.5284 | 0.5284 | 0.5284 | 1.0783 | 1.1847 | 0.5284 | 0.5284 | 0.5284 | 0.9223 | 0.6718 | 0.8006 | 0.5284 | 0.6355 | 1.5119 | 1.7085 | 0.5284 | 0.6992 | 0.7896 | 2.3101 | 1.628 | 0.5284 | 1 | 3.646 | 2.354 | 1.734 | |
palmitate (16:0) | Lipid | Long Chain Saturated Fatty Acid | 1336 | LC/MS Neg | 424 | 5618 | 255.23295 | 57-10-3 | 985 | 960 | C00249 | HMDB00220 | 0.8025 | 0.8549 | 0.9919 | 0.871 | 0.8638 | 1.046 | 1.0682 | 0.8239 | 0.8482 | 1.26 | 1.1614 | 1.1613 | 1.3288 | 1.0266 | 1.192 | 0.7943 | 0.7626 | 1.2438 | 0.6882 | 0.7231 | 0.8498 | 0.6469 | 0.8576 | 1.4194 | 1.0329 | 1.1193 | 1.0081 | 1.1339 | 0.9448 | 0.8309 | 0.9806 | 1.3091 | 1.0297 | 0.9454 | 1.1635 | 1.0865 |
palmitoleate (16:1n7) | Lipid | Long Chain Monounsaturated Fatty Acid | 33447 | LC/MS Neg | 452 | 5475 | 253.2173 | 373-49-9 | 445638 | 393216 | C08362 | HMDB03229 | 0.7371 | 0.7645 | 0.981 | 0.8149 | 0.761 | 1.0019 | 1.2762 | 0.7297 | 0.7808 | 1.7875 | 1.5119 | 1.2873 | 1.7204 | 1.019 | 1.2476 | 0.9423 | 0.76 | 1.3116 | 0.5438 | 0.7391 | 0.9981 | 0.5311 | 0.7607 | 1.5899 | 1.378 | 1.2614 | 1.0101 | 1.2135 | 0.9046 | 0.6977 | 0.9001 | 1.4203 | 1.0048 | 0.9393 | 1.304 | 1.0926 |
palmitoleoylcarnitine (C16:1)* | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) | 53223 | LC/MS Pos Late | 100009406 | 1357 | 398.32649 | 71464547 | 28639183 | 0.2128 | 0.2128 | 2.6688 | 0.6616 | 1.0964 | 0.5105 | 0.5732 | 1 | 0.7268 | 0.4366 | 0.8706 | 0.2128 | 0.4995 | 1.5021 | 0.2128 | 0.2128 | 2.1102 | 3.2271 | 0.8885 | 0.2128 | 1.3222 | 0.3375 | 1.0093 | 0.2128 | 1.3953 | 0.2128 | 1.574 | 0.6209 | 0.2128 | 0.2128 | 0.2128 | 1.1319 | 1.4627 | 0.2128 | 0.2128 | 0.2128 | |||
palmitoyl dihydrosphingomyelin (d18:0/16:0)* | Lipid | Dihydrosphingomyelins | 52434 | LC/MS Pos Late | 100008954 | 2290 | 705.5905 | 9939965 | 8115586 | 0.2977 | 0.3469 | 0.9583 | 5.6684 | 1.1811 | 2.634 | 0.7892 | 0.9017 | 0.9049 | 1.0346 | 2.3956 | 0.9654 | 0.9564 | 0.3835 | 0.5417 | 0.9494 | 0.5624 | 1.59 | 2.4206 | 4.2484 | 1.6759 | 11.3285 | 1.6357 | 1.131 | 1.0479 | 1.3421 | 1.2655 | 0.6003 | 0.8379 | 1.2817 | 0.5676 | 1.4375 | 0.784 | 0.5984 | 0.7517 | 1.1846 | |||
palmitoyl ethanolamide | Lipid | Endocannabinoid | 38165 | LC/MS Pos Late | 1489 | 1643 | 300.28971 | 544-31-0 | 4671 | 4509 | C16512 | HMDB02100 | 0.8667 | 0.4076 | 1.1504 | 0.8499 | 1.0596 | 1.3099 | 1.7822 | 0.9324 | 0.9266 | 1.6523 | 0.7453 | 0.6826 | 1.1118 | 0.7135 | 1.0952 | 0.8311 | 0.7267 | 10.2564 | 1.0183 | 0.4076 | 0.4076 | 1.0548 | 0.9374 | 0.9038 | 0.961 | 1.1753 | 1.2937 | 0.7759 | 0.7171 | 0.9817 | 1.1872 | 1.219 | 1.1346 | 1.4311 | 1.1351 | 0.6389 |
palmitoyl sphingomyelin (d18:1/16:0) | Lipid | Sphingomyelins | 37506 | LC/MS Pos Late | 100002107 | 2168 | 703.57485 | 6254-89-3 | 9939941 | 8115562 | 0.4468 | 0.5547 | 1.3621 | 6.7881 | 1.3632 | 2.9802 | 0.8576 | 0.4562 | 0.8854 | 0.9661 | 2.3031 | 1.0339 | 1.3713 | 0.6725 | 0.6009 | 0.5904 | 0.8497 | 1.8865 | 2.7189 | 4.9727 | 1.6275 | 11.1819 | 1.735 | 0.61 | 0.6397 | 0.7809 | 1.4856 | 1.0623 | 1.0405 | 1.1263 | 0.6268 | 0.9284 | 0.6303 | 0.5014 | 0.6997 | 1.0755 | ||
palmitoyl-docosahexaenoyl-glycerol (16:0/22:6) [2]* | Lipid | Diacylglycerol | 57374 | LC/MS Pos Late | 100015619 | 2830 | 658.54051 | HMDB07121 | 0.9653 | 0.9934 | 0.9534 | 0.8819 | 0.82 | 0.9411 | 1.1117 | 1.1328 | 0.9203 | 1.0066 | 1.0493 | 0.7621 | 1.2604 | 0.7403 | 0.8482 | 0.986 | 1.235 | 1.0894 | 0.8128 | 1.0222 | 1.1898 | 0.4657 | 1.0486 | 1.1578 | 1.5987 | 0.9776 | 0.9681 | 1.1243 | 0.7707 | 0.8959 | 1.0297 | 1.6655 | 1.4184 | 1.0608 | 1.0069 | 0.8671 | ||||
palmitoylcarnitine (C16) | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) | 44681 | LC/MS Pos Late | 100000776 | 1425 | 400.34214 | 6865-14-1 | 461 | 448 | C02990 | HMDB00222 | 0.3796 | 0.4063 | 2.7715 | 1.2349 | 1.2878 | 0.9049 | 0.7567 | 1.5218 | 1 | 1.1138 | 0.8808 | 0.3214 | 0.6948 | 1.3167 | 0.6601 | 0.4536 | 1.6958 | 3.7559 | 1.1287 | 1.1778 | 1.4618 | 1.228 | 1.6974 | 0.9036 | 1.529 | 0.9824 | 1.4687 | 0.769 | 0.5666 | 0.3457 | 0.7568 | 2.2311 | 2.4259 | 0.8008 | 0.9332 | 0.3214 |
palmitoylcholine | Lipid | Fatty Acid Metabolism (Acyl Choline) | 52944 | LC/MS Pos Late | 100009233 | 1482 | 342.33666 | 151731 | 133731 | 1.0477 | 0.9168 | 0.5737 | 0.6391 | 1.7235 | 0.8169 | 2.6657 | 0.5737 | 1.4564 | 1.7383 | 0.9033 | 1.0472 | 2.1462 | 0.9234 | 1.13 | 0.5737 | 0.9261 | 1.2138 | 1.4191 | 0.5737 | 0.838 | 1.1526 | 1.1029 | 0.9419 | 0.9449 | 0.9502 | 0.9528 | 0.5737 | 0.5737 | 0.5737 | 1.1854 | 2.0319 | 0.5737 | 0.7653 | 0.7 | 0.5737 | |||
pantetheine | Cofactors and Vitamins | Pantothenate and CoA Metabolism | 57555 | LC/MS Neg | 100001495 | 2765 | 277.12275 | 496-65-1 | 439322 | 388453 | C00831 | 0.5678 | 1.3298 | 1 | 0.9738 | 0.5678 | 0.5678 | 0.5678 | 0.8975 | 0.5678 | 1.1873 | 0.8742 | 0.7055 | 1.2547 | 0.8191 | 0.6099 | 1.3074 | 0.6277 | 1.1528 | 0.5678 | 0.5678 | 1.579 | 1.0185 | 0.5678 | 1.609 | 1.6422 | 0.59 | 0.9249 | 0.5678 | 0.5678 | 2.0215 | 0.7945 | 0.5678 | 0.7084 | 1.0504 | 1.0872 | 0.5678 | |
pantothenate | Cofactors and Vitamins | Pantothenate and CoA Metabolism | 1508 | LC/MS Neg | 1024 | 1498.7 | 218.10339 | 137-08-6 | 6613 | 6361 | C00864 | HMDB00210 | 1.0115 | 0.9932 | 0.7906 | 0.9664 | 1.0356 | 0.9387 | 0.9635 | 0.6818 | 0.8662 | 1.1644 | 1.0502 | 1.1144 | 0.9666 | 0.989 | 1.0963 | 1.2758 | 0.8683 | 0.8184 | 0.7262 | 0.8353 | 0.9591 | 0.9328 | 0.8968 | 1.0068 | 1.3022 | 1.349 | 1.1326 | 0.9254 | 0.9824 | 1.4921 | 1.1245 | 1.1942 | 1.3516 | 1.4998 | 1.3835 | 1.4475 |
pentadecanoate (15:0) | Lipid | Long Chain Saturated Fatty Acid | 1361 | LC/MS Neg | 980 | 5521 | 241.2173 | 1002-84-2;10002-84-2 | 13849 | 13249 | C16537 | HMDB00826 | 0.7916 | 0.8292 | 0.8933 | 0.8617 | 0.7926 | 1.045 | 1.0627 | 0.7397 | 0.8782 | 1.3663 | 1.4186 | 1.2947 | 1.2959 | 1.0747 | 1.2237 | 0.8447 | 0.6531 | 1.2522 | 0.6358 | 0.7608 | 0.979 | 0.5783 | 0.7527 | 1.5136 | 1.2972 | 1.2677 | 1.0235 | 1.1994 | 1.0149 | 0.8468 | 0.9529 | 1.4095 | 0.9851 | 0.9189 | 1.1754 | 1.2842 |
pentose acid* | Partially Characterized Molecules | Partially Characterized Molecules | 63264 | LC/MS Polar | 100021467 | 2180 | 165.04046 | 0.7309 | 1.2424 | 0.6155 | 1.1829 | 0.4664 | 1.2296 | 0.4664 | 0.9269 | 0.6676 | 0.5915 | 0.8316 | 0.8105 | 0.7337 | 0.6575 | 0.9266 | 1.3825 | 0.9441 | 1.0313 | 0.9942 | 0.9067 | 1.4665 | 1.0451 | 1.32 | 0.9266 | 1.5273 | 1.3036 | 1.1039 | 0.5265 | 0.8332 | 1.9651 | 1.0872 | 1 | 1.2649 | 1.202 | 1.4156 | 1.4228 | |||||
phenylacetyltaurine | Peptide | Acetylated Peptides | 63154 | LC/MS Neg | 100008932 | 2494 | 242.04925 | 33953-90-1 | 2179693 | 1627903 | 0.9916 | 0.9755 | 0.9627 | 0.5166 | 1.6008 | 1.0473 | 0.5166 | 1.0084 | 0.5469 | 0.6454 | 1.4093 | 1.2639 | 0.5166 | 0.7663 | 0.5166 | 1.1972 | 0.8805 | 0.811 | 0.7124 | 0.8377 | 1.23 | 3.3238 | 0.5166 | 1.0412 | 0.96 | 1.5141 | 1.2463 | 0.8178 | 0.8826 | 1.6775 | 0.5166 | 0.7112 | 0.5166 | 2.3591 | 1.061 | 1.556 | ||
phenylalanine | Amino Acid | Phenylalanine Metabolism | 64 | LC/MS Pos Early | 460 | 2878 | 166.08626 | 63-91-2 | 6140 | 5910 | C00079 | HMDB00159 | 0.8377 | 0.9756 | 0.9917 | 1.1681 | 1.2762 | 0.8859 | 1.4764 | 1.2067 | 0.9371 | 1.4541 | 1.1907 | 0.8013 | 1.0822 | 0.9471 | 1.0276 | 1.0103 | 1.0024 | 1.3398 | 0.5257 | 0.8559 | 1.1953 | 0.7489 | 0.9464 | 0.9373 | 1.498 | 1.3433 | 1.0824 | 1.0358 | 0.8506 | 0.7439 | 0.9976 | 1.0759 | 1.0316 | 0.8757 | 0.9291 | 0.8661 |
phenylalanylalanine | Peptide | Dipeptide | 41374 | LC/MS Pos Early | 100003589 | 2909 | 237.12337 | 3918-87-4 | 5488196 | 4589716 | 0.5492 | 0.8235 | 0.6803 | 1.6342 | 1.4211 | 1.0819 | 3.1798 | 1.4053 | 0.7411 | 1.7761 | 1.5254 | 1.1087 | 2.0658 | 0.8817 | 1.1207 | 1.0022 | 0.7444 | 0.7485 | 0.362 | 0.8863 | 2.066 | 0.5789 | 0.4619 | 1 | 2.8171 | 1.4973 | 0.5499 | 1.7156 | 1.2157 | 0.9612 | 0.805 | 0.715 | 0.5538 | 0.362 | 1.3219 | 0.7322 | ||
phenylalanylglycine | Peptide | Dipeptide | 41370 | LC/MS Pos Early | 100003588 | 2898 | 223.10772 | 721-90-4 | 98207 | 88678 | HMDB28995 | 0.472 | 0.7583 | 0.6088 | 1.5699 | 1.1131 | 1.1215 | 3.2406 | 1.5265 | 0.6654 | 1.8445 | 1.3554 | 1.1092 | 2.2564 | 0.9555 | 1.0925 | 0.8487 | 0.7088 | 0.6313 | 0.0802 | 0.9676 | 2.1638 | 0.5229 | 0.5392 | 1.0531 | 2.421 | 1.3672 | 0.4988 | 1.8719 | 1.1307 | 1.0324 | 0.7962 | 0.6401 | 0.5818 | 0.3391 | 1.3839 | 0.6961 | |
phosphate | Energy | Oxidative Phosphorylation | 42109 | LC/MS Neg | 461 | 608 | 96.96962 | 7664-38-2 | 1061 | 1032 | C00009 | HMDB01429 | 0.9586 | 1.0099 | 1.0319 | 0.9213 | 0.9455 | 0.9508 | 1.0569 | 0.8829 | 0.8942 | 1.0871 | 1.1034 | 0.9234 | 0.9352 | 1.0612 | 0.9235 | 1.037 | 0.9752 | 1.023 | 0.9901 | 0.9125 | 0.9792 | 0.9517 | 0.9184 | 1.0212 | 1.1057 | 1.2319 | 1.2005 | 0.8562 | 0.9344 | 1.1277 | 0.9766 | 1.1045 | 1.2018 | 1.3722 | 1.2343 | 1.0661 |
phosphoenolpyruvate (PEP) | Carbohydrate | Glycolysis, Gluconeogenesis, and Pyruvate Metabolism | 597 | LC/MS Neg | 463 | 587.3 | 166.9751 | 10526-80-4 | 1005 | 980 | C00074 | HMDB00263 | 0.4411 | 0.9596 | 0.7054 | 0.652 | 1.0793 | 1.0359 | 1.2704 | 0.7971 | 0.4282 | 0.9271 | 0.6048 | 0.6308 | 0.7601 | 1.1657 | 0.8023 | 1.4622 | 0.781 | 1.2783 | 0.6666 | 1.2539 | 1.0948 | 0.7418 | 1.0721 | 0.8777 | 1.7356 | 1.2928 | 1.0488 | 1.1417 | 1.0345 | 0.8061 | 0.8849 | 1.3793 | 1.1378 | 3.2848 | 0.9655 | 1.1333 |
phosphoethanolamine | Lipid | Phospholipid Metabolism | 1600 | LC/MS Neg | 1026 | 638 | 140.01182 | 1071-23-4 | 1015 | 990 | C00346 | HMDB00224 | 0.7943 | 0.9686 | 1.0342 | 1.1682 | 0.9085 | 0.9603 | 0.7754 | 0.9435 | 0.7862 | 0.853 | 1.0584 | 1.0398 | 0.9996 | 1.0851 | 0.9966 | 1.0734 | 1.1829 | 1.1972 | 0.713 | 0.9997 | 0.9894 | 0.8952 | 0.9873 | 0.991 | 1.381 | 1.1505 | 1.122 | 1.0003 | 1.1025 | 0.9247 | 1.098 | 1.3001 | 1.0291 | 1.1874 | 1.1474 | 0.9262 |
phytosphingosine | Lipid | Sphingolipid Synthesis | 1510 | LC/MS Pos Late | 469 | 1367 | 318.30027 | 554-62-1 | 122121 | 21238683 | C12144 | HMDB04610 | 0.7967 | 0.8327 | 1.4242 | 1.1211 | 0.6234 | 1.4453 | 0.9949 | 1.2239 | 0.703 | 1.0548 | 1.3218 | 1.1448 | 1.1719 | 1.0705 | 0.6568 | 0.9076 | 0.8949 | 1.0051 | 0.4263 | 0.5197 | 1.3016 | 0.5643 | 0.5054 | 0.9803 | 1.5626 | 1.7947 | 1.6238 | 1.1052 | 0.9186 | 0.773 | 0.6473 | 1.192 | 1.269 | 1.3856 | 0.9325 | 0.6168 |
picolinate | Amino Acid | Tryptophan Metabolism | 1512 | LC/MS Pos Early | 1022 | 910 | 124.03931 | 98-98-6 | 1018 | 993 | C10164 | HMDB02243 | 0.5919 | 0.9636 | 0.7426 | 1.4047 | 1.076 | 0.8192 | 0.6925 | 1.1488 | 0.7591 | 0.9 | 0.6953 | 0.8733 | 1.1598 | 0.7913 | 1.071 | 0.9028 | 0.9324 | 0.6689 | 0.8618 | 0.9185 | 1.255 | 1.7108 | 1.4773 | 1.5463 | 0.9563 | 0.6744 | 1.178 | 1.1086 | 1.7582 | 3.2174 | 1.2129 | 0.8451 | 2.4276 | 1.0364 | 1.2425 | 1.6418 |
pimelate (C7-DC) | Lipid | Fatty Acid, Dicarboxylate | 15704 | LC/MS Polar | 100000101 | 2745 | 159.06628 | 111-16-0 | 385 | 376 | C02656 | HMDB00857 | 1.5765 | 1.2733 | 0.6285 | 0.9435 | 1.3114 | 0.9293 | 1.832 | 1.0803 | 0.6285 | 0.834 | 0.6285 | 0.6285 | 0.9958 | 0.6285 | 0.6285 | 1.0009 | 0.9234 | 1.1105 | 0.7953 | 0.6285 | 0.8054 | 1.0587 | 0.9273 | 0.6285 | 1.2218 | 1.1438 | 0.6285 | 0.9652 | 1.0763 | 0.9215 | 0.7529 | 1.0571 | 0.8826 | 0.9991 | 1.713 | 1.0158 |
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate) | 53224 | LC/MS Pos Early | 100009407 | 2773 | 304.17547 | 1.2618 | 0.3667 | 0.7787 | 0.5631 | 1.074 | 0.3667 | 1.5251 | 0.9737 | 1.1363 | 1.6543 | 0.3667 | 0.3667 | 1.8041 | 0.8944 | 0.3667 | 0.3667 | 0.9959 | 0.3667 | 1.0901 | 0.3667 | 0.3667 | 1.1324 | 0.5728 | 0.3667 | 0.3667 | 0.3667 | 1.2999 | 0.822 | 0.3667 | 0.3667 | 0.9693 | 1.0041 | 0.3667 | 0.607 | 0.3667 | 0.3667 | |||||
pipecolate | Amino Acid | Lysine Metabolism | 1444 | LC/MS Pos Early | 1025 | 2200 | 130.08626 | 4043-87-2 | 849 | 826 | C00408 | HMDB00070 | 0.7541 | 1.1485 | 1.092 | 0.9994 | 0.683 | 0.7832 | 1.1117 | 0.7735 | 0.8565 | 0.5666 | 1.2387 | 0.6776 | 0.5904 | 0.534 | 0.5119 | 0.5522 | 1.2658 | 1.0268 | 1.9827 | 0.8171 | 1.2831 | 0.7688 | 2.1079 | 0.8775 | 0.5042 | 0.9266 | 1.8617 | 1.3127 | 1.692 | 1.163 | 1.3174 | 1.3555 | 1.0164 | 1.8009 | 1.0006 | 0.774 |
pro-hydroxy-pro | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 35127 | LC/MS Pos Early | 100001167 | 2128 | 229.11829 | 18684-24-7 | 11673055 | 9847785 | HMDB06695 | 0.4068 | 1.0543 | 0.5981 | 0.8176 | 0.4103 | 0.7969 | 0.5803 | 0.6681 | 0.595 | 0.7047 | 0.6715 | 0.7391 | 0.6666 | 0.6232 | 1.0085 | 0.7562 | 0.7761 | 2.7723 | 1.5662 | 1.0567 | 0.9915 | 1.3579 | 1.1364 | 2.195 | 1.0532 | 1.3052 | 1.1908 | 0.332 | 1.2823 | 1.7827 | 0.8556 | 1.3024 | 3.431 | 1.9106 | 1.5931 | 1.3711 | |
proline | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 1898 | LC/MS Pos Early | 480 | 1603 | 116.07061 | 147-85-3 | 145742 | 128566 | C00148 | HMDB00162 | 0.8426 | 0.9743 | 0.8882 | 1.055 | 1.0194 | 0.8811 | 1.2322 | 1.0711 | 0.9491 | 1.2331 | 1.0885 | 0.827 | 1.0351 | 0.8482 | 0.9422 | 0.9817 | 0.9146 | 1.2987 | 0.5615 | 0.849 | 1.0152 | 0.7462 | 0.9136 | 1.1277 | 1.5614 | 1.4815 | 1.2575 | 1.0293 | 0.9234 | 0.9273 | 0.9358 | 1.1888 | 1.2771 | 1.0022 | 1.2472 | 0.9978 |
prolylglycine | Peptide | Dipeptide | 40703 | LC/MS Pos Early | 100003674 | 2136 | 173.09207 | 2578-57-6 | 6426709 | 4932143 | HMDB11178 | 0.8367 | 0.8569 | 1.0259 | 1.2774 | 1.2526 | 0.6144 | 1.5838 | 1.103 | 0.9979 | 1.4185 | 1.0304 | 0.7323 | 1.0441 | 0.9635 | 1.1465 | 0.9764 | 1.1258 | 1.1642 | 0.222 | 0.6232 | 1.2015 | 0.6535 | 0.7693 | 0.9791 | 1.1813 | 0.8704 | 1.2029 | 0.9644 | 0.7718 | 0.6023 | 1.2163 | 1.0917 | 1.0021 | 0.7204 | 1.1676 | 0.5715 | |
propionylcarnitine (C3) | Lipid | Fatty Acid Metabolism (also BCAA Metabolism) | 32452 | LC/MS Pos Early | 100001162 | 2590 | 218.13869 | 17298-37-2 | 107738 | 96904 | C03017 | HMDB00824 | 0.5871 | 0.3998 | 1.0763 | 1.4115 | 1.2546 | 0.7309 | 0.9106 | 1.3065 | 1.5093 | 1.3033 | 0.5993 | 0.6722 | 1.3142 | 1.4762 | 0.8777 | 0.8088 | 1.1602 | 1.8775 | 0.6992 | 0.4925 | 0.5985 | 0.4837 | 1.0248 | 0.3863 | 0.9752 | 1.1533 | 1.916 | 1.218 | 0.9033 | 0.5308 | 1.5367 | 2.4356 | 1.0297 | 1.3605 | 0.7091 | 0.7965 |
pseudouridine | Nucleotide | Pyrimidine Metabolism, Uracil containing | 33442 | LC/MS Pos Early | 821 | 800 | 245.07682 | 1445-07-4 | 15047 | 21403010 | C02067 | HMDB00767 | 2.3471 | 0.9851 | 1.1345 | 0.5117 | 2.3059 | 0.8964 | 1.8415 | 0.4359 | 1.4121 | 1.8719 | 0.989 | 0.938 | 0.89 | 1.9747 | 1.3402 | 1.011 | 1.2148 | 1.1862 | 0.9033 | 0.2505 | 0.4314 | 0.5084 | 0.4696 | 0.6034 | 1.8623 | 3.3715 | 2.4316 | 0.9224 | 0.8983 | 0.3047 | 0.7082 | 2.7285 | 0.7467 | 4.606 | 2.0636 | 1.1946 |
putrescine | Amino Acid | Polyamine Metabolism | 1408 | LC/MS Pos Early | 49 | 3027 | 89.10733 | 110-60-1 | 1045 | 13837702 | C00134 | HMDB01414 | 0.5503 | 0.996 | 1.2235 | 0.9467 | 0.8974 | 1.1261 | 1.1172 | 0.9032 | 0.8162 | 1.1589 | 1.0369 | 0.9023 | 1.0057 | 0.9066 | 1.1413 | 0.6884 | 1.2946 | 0.8694 | 0.3711 | 0.8946 | 1.5176 | 0.9348 | 0.861 | 1.004 | 1.4176 | 1.0711 | 1.6028 | 0.7095 | 1.1864 | 1.1943 | 0.9705 | 0.8448 | 1.2166 | 1.2287 | 1.1689 | 0.9955 |
pyridoxamine | Cofactors and Vitamins | Vitamin B6 Metabolism | 2150 | LC/MS Pos Early | 568 | 2975 | 169.09716 | 58052-48-5 | 1052 | 1023 | C00534 | HMDB01431 | 0.5002 | 0.8063 | 0.8539 | 1.2344 | 0.9654 | 1.0092 | 1.1275 | 1.1509 | 0.7496 | 1.1542 | 1.4215 | 0.8173 | 0.8903 | 0.7945 | 0.8794 | 1.2168 | 0.7446 | 0.9495 | 0.6477 | 0.998 | 1.3873 | 0.7536 | 0.6967 | 1.1507 | 1.6232 | 1.4118 | 1.1521 | 1.0949 | 1.002 | 1.3254 | 0.9229 | 0.9034 | 0.9429 | 1.3046 | 1.06 | 1.0655 |
pyridoxamine phosphate | Cofactors and Vitamins | Vitamin B6 Metabolism | 3138 | LC/MS Pos Early | 493 | 1932 | 249.06349 | 529-96-4 | 1053 | 1024 | C00647 | HMDB01555 | 1.0354 | 0.9733 | 1.0986 | 1.3466 | 1.6111 | 0.9081 | 1.3544 | 0.891 | 0.919 | 1.3511 | 1.4311 | 0.9282 | 1.2099 | 0.9862 | 0.9265 | 1.2126 | 0.8695 | 0.8438 | 0.7284 | 0.9102 | 1.1431 | 0.5927 | 0.7195 | 1.1308 | 1.5602 | 1.2408 | 1.0138 | 0.8581 | 1.1068 | 1.0312 | 0.8188 | 0.7766 | 0.9505 | 1.4555 | 1.2095 | 0.8759 |
pyridoxate | Cofactors and Vitamins | Vitamin B6 Metabolism | 31555 | LC/MS Neg | 100001121 | 2185 | 182.04588 | 82-82-6 | 6723 | 6467 | C00847 | HMDB00017 | 0.7516 | 1.0446 | 0.8298 | 0.81 | 0.791 | 0.948 | 0.528 | 0.5752 | 0.7331 | 0.8015 | 1.7397 | 1.0492 | 0.8384 | 0.635 | 0.6251 | 1.1933 | 0.7369 | 0.8259 | 0.6066 | 0.9554 | 1.7339 | 1.34 | 0.8084 | 1.0454 | 1.3302 | 1.5861 | 2.2256 | 1.0538 | 0.7337 | 1.803 | 1.1685 | 1.1129 | 1.6947 | 1.6995 | 1.5176 | 1.6443 |
pyroglutamine* | Amino Acid | Glutamate Metabolism | 46225 | LC/MS Pos Early | 100001540 | 1900 | 129.06586 | 2353-44-8 | 134508 | 118562 | 1.0086 | 0.9709 | 0.9086 | 0.7845 | 0.786 | 0.8358 | 0.5096 | 0.9113 | 1.3722 | 0.7801 | 0.9302 | 1.1541 | 0.6232 | 0.7396 | 0.5096 | 1.3304 | 1.6446 | 1.0629 | 1.4596 | 0.953 | 0.5721 | 1.0553 | 1.0549 | 1.5377 | 1.6681 | 1.4974 | 0.7852 | 0.7044 | 0.5738 | 1.1682 | 1 | 1.0665 | 1.2599 | 0.7233 | 1.4268 | 1.3091 | ||
pyrraline | Xenobiotics | Food Component/Plant | 48428 | LC/MS Neg | 100001767 | 2304 | 253.11938 | 74509-14-1 | 122228 | 19980286 | HMDB33143 | 0.2953 | 0.5875 | 0.7889 | 1.0811 | 0.5135 | 0.2491 | 0.5593 | 1.0047 | 1.2622 | 1.776 | 1.9961 | 0.2491 | 0.2491 | 0.2491 | 0.2491 | 1.2999 | 1.3015 | 0.2491 | 0.2491 | 0.2491 | 0.2491 | 0.2491 | 0.2491 | 0.9985 | 4.0911 | 2.166 | 1.5954 | 0.2491 | 0.5046 | 0.3756 | 0.6882 | 1.0015 | 0.3024 | 0.2836 | 1.0801 | 0.2491 | |
pyruvate | Carbohydrate | Glycolysis, Gluconeogenesis, and Pyruvate Metabolism | 48990 | LC/MS Polar | 823 | 1083 | 87.00877 | 127-17-3 | 1060 | 96901 | C00022 | HMDB00243 | 1.1339 | 0.9885 | 0.8742 | 1.1616 | 1.3205 | 1.2139 | 2.1087 | 0.8968 | 1.5843 | 1.8872 | 0.8131 | 1.2999 | 0.8618 | 0.9914 | 1.3153 | 0.7219 | 0.9982 | 1.0018 | 0.804 | 1.2908 | 0.9778 | 1.2373 | 1.573 | 0.8147 | 1.0312 | 2.3904 | 0.7198 | 1.4497 | 0.4446 | 0.95 | 0.9111 | 0.9425 | 0.4446 | 0.4446 | 0.9873 | 1.0061 |
quinolinate | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 1899 | LC/MS Polar | 182 | 3000 | 166.01458 | 89-00-9 | 1066 | 1037 | C03722 | HMDB00232 | 0.6099 | 1.3638 | 2.3353 | 1.4004 | 1.4528 | 0.8323 | 2.1824 | 1.2025 | 0.9018 | 1.2651 | 0.6895 | 1.1903 | 0.6444 | 0.4143 | 0.2934 | 0.327 | 2.2211 | 1.6394 | 0.8748 | 1.8597 | 0.5768 | 1.1994 | 1.2093 | 1.1132 | 0.4769 | 0.679 | 1.6828 | 0.3902 | 0.8612 | 0.5734 | 0.8979 | 0.8495 | 0.9863 | 1.3293 | 1.0137 | 1.1215 |
retinol (Vitamin A) | Cofactors and Vitamins | Vitamin A Metabolism | 1806 | LC/MS Pos Late | 498 | 1636 | 269.22639 | 68-26-8 | 445354 | 393012 | C00473 | HMDB00305 | 0.9726 | 1.5959 | 2.1252 | 1.2701 | 1.774 | 1.0274 | 0.7519 | 0.8612 | 0.8409 | 0.7294 | 1.1138 | 0.5719 | 0.6369 | 0.8227 | 0.7756 | 0.9269 | 1.7316 | 6.1257 | 0.6783 | 1.2192 | 1.3892 | 1.6973 | 0.9344 | 0.8161 | 0.706 | 0.575 | 1.721 | 0.914 | 1.6052 | 2.2584 | 1.6378 | 1.502 | 1.6635 | 1.605 | 0.7962 | 0.7696 |
ribitol | Carbohydrate | Pentose Metabolism | 15772 | LC/MS Polar | 100000406 | 1789.6 | 151.06119 | 488-81-3 | 6912 | 10254628 | C00474 | HMDB00508 | 0.7008 | 1.5494 | 1.3162 | 0.7176 | 0.961 | 0.743 | 0.9194 | 1.3321 | 1.1757 | 1.2452 | 1.1715 | 0.8173 | 0.9464 | 0.8364 | 0.9357 | 2.1228 | 0.868 | 1.1915 | 0.2938 | 0.9646 | 1.7468 | 0.5891 | 0.8721 | 1.2041 | 1.0069 | 0.7426 | 0.59 | 1.3635 | 1.1608 | 1.1671 | 1.2207 | 1.1466 | 0.9931 | 0.7531 | 1.5461 | 1.2937 |
riboflavin (Vitamin B2) | Cofactors and Vitamins | Riboflavin Metabolism | 1827 | LC/MS Pos Early | 500 | 2292 | 377.14557 | 83-88-5 | 493570 | 431981 | C00255 | HMDB00244 | 1.409 | 0.7038 | 1.0439 | 0.6734 | 1 | 0.5228 | 2.08 | 0.5694 | 1.0441 | 2.3528 | 1.5552 | 0.5228 | 1.217 | 1.2091 | 0.5228 | 0.5517 | 0.7211 | 0.5228 | 0.5228 | 0.5228 | 0.5374 | 0.5228 | 0.5228 | 0.6332 | 2.7202 | 2.8946 | 1.6348 | 0.8627 | 0.5228 | 0.5228 | 0.5228 | 0.5228 | 0.5603 | 0.7959 | 1.0843 | 0.6452 |
ribonate | Carbohydrate | Pentose Metabolism | 27731 | LC/MS Polar | 100001007 | 2425 | 165.04046 | 5336-08-03T0:0:0+0000 | 5460677 | 4574162 | C01685 | HMDB00867 | 0.2279 | 1.1543 | 1.0943 | 1.0812 | 0.9988 | 0.9692 | 0.8773 | 0.9669 | 1.039 | 0.3804 | 1.2636 | 0.4814 | 0.9497 | 0.8025 | 1.0977 | 1.089 | 0.9132 | 0.9796 | 1.0012 | 0.4184 | 1.1875 | 0.8574 | 1.1356 | 1.6986 | 1.1085 | 0.9281 | 1.0853 | 0.3405 | 1.2083 | 2.828 | 0.8867 | 1.2263 | 2.3401 | 1.8346 | 0.8304 | 0.7857 |
ribose | Carbohydrate | Pentose Metabolism | 1471 | LC/MS Polar | 914 | 1508.2 | 195.05103 | 50-69-1 | 5779 | 4470639 | C00121 | HMDB00283 | 1.5416 | 0.9397 | 0.957 | 0.718 | 0.8788 | 0.6131 | 0.9948 | 0.8041 | 0.9565 | 1.9446 | 1.2809 | 0.893 | 0.7764 | 1.1019 | 0.6674 | 1.0937 | 0.7532 | 1.0052 | 0.5278 | 2.1773 | 0.8419 | 0.5824 | 0.6255 | 1.1743 | 3.0082 | 2.5128 | 1.0326 | 3.7793 | 0.6404 | 1.1263 | 0.7849 | 2.1761 | 1.8051 | 2.5947 | 1.5293 | 1.2414 |
ribulonate/xylulonate/lyxonate* | Carbohydrate | Pentose Metabolism | 61858 | LC/MS Polar | 100019968 | 2350 | 165.04046 | 0.4243 | 0.6364 | 1.0037 | 1.5515 | 0.8957 | 1.3595 | 0.9963 | 1.5422 | 0.3785 | 0.7887 | 2.3115 | 1.4442 | 1.2575 | 0.7149 | 0.5135 | 0.5087 | 0.8584 | 1.678 | 1.0688 | 0.4756 | 1.8491 | 1.0674 | 1.3661 | 0.7291 | 0.8708 | 1.5068 | 1.4637 | 0.3895 | 0.4673 | 0.6997 | 1.3105 | 1.7322 | 1.7401 | 2.327 | 0.8242 | 0.5707 | |||||
ribulose/xylulose | Carbohydrate | Pentose Metabolism | 54671 | LC/MS Polar | 100006122 | 1400 | 195.05102 | 5289590 | 0.8383 | 1.0438 | 1.0599 | 0.8811 | 0.8702 | 0.7834 | 0.9927 | 0.6785 | 1.0073 | 1.8763 | 0.9596 | 0.918 | 0.7552 | 1.1891 | 0.9013 | 1.1378 | 0.8447 | 1.1285 | 0.4392 | 1.4109 | 1.0414 | 0.7735 | 0.8869 | 0.9242 | 1.6217 | 1.5811 | 0.8266 | 1.3484 | 0.7461 | 1.0496 | 0.906 | 1.3472 | 1.105 | 1.8235 | 1.2788 | 1.4447 | ||||
S-methylcysteine | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 39592 | LC/MS Pos Early | 100002749 | 1955 | 119.01613 | 1187-84-4 | 24417 | 22826 | HMDB02108 | 0.7535 | 1.0447 | 0.9312 | 0.8282 | 1.0402 | 0.8438 | 1.1362 | 0.585 | 0.9842 | 0.8396 | 0.8903 | 0.7248 | 0.5997 | 0.6383 | 0.7409 | 0.8034 | 0.575 | 1.5089 | 0.7383 | 1.1611 | 1.3508 | 0.7051 | 0.9556 | 1.5362 | 1.4395 | 1.5105 | 1.6241 | 0.7758 | 2.1285 | 2.539 | 1.1551 | 1.0158 | 1.6401 | 1.6516 | 2.6377 | 2.7752 | |
S-methylglutathione | Amino Acid | Glutathione Metabolism | 33944 | LC/MS Pos Early | 100001259 | 2200 | 322.10674 | 2922-56-7 | 3605667 | 2841309 | C11347 | 0.5035 | 0.4629 | 0.3785 | 0.3785 | 0.6808 | 0.4817 | 0.9115 | 0.3785 | 0.3785 | 0.8935 | 1.2124 | 0.8314 | 0.5033 | 1.0885 | 0.3785 | 0.3785 | 0.3785 | 0.6162 | 0.7379 | 0.8185 | 1.9808 | 1.4692 | 1.6784 | 0.7376 | 0.6063 | 0.6515 | 1.9339 | 2.893 | 4.6989 | 7.6281 | 6.1029 | 3.7563 | 5.2089 | 6.8172 | 3.9939 | 4.7516 | |
sarcosine | Amino Acid | Glycine, Serine and Threonine Metabolism | 1516 | LC/MS Pos Early | 1023 | 1280 | 90.05496 | 107-97-1 | 1088 | 1057 | C00213 | HMDB00271 | 0.1925 | 1.9839 | 0.7096 | 2.2036 | 1.0815 | 2.1095 | 0.1925 | 0.1925 | 0.1925 | 0.2994 | 1.3638 | 1.4619 | 0.1925 | 0.1925 | 0.1925 | 0.1925 | 0.1925 | 0.1925 | 0.1925 | 0.1925 | 0.5147 | 0.1925 | 0.1925 | 1.1924 | 0.1925 | 0.1925 | 0.9185 | 0.1925 | 0.4596 | 0.3678 | 0.2576 | 0.1925 | 0.1925 | 1.4057 | 1.2614 | 0.757 |
scyllo-inositol | Lipid | Inositol Metabolism | 32379 | LC/MS Polar | 100001215 | 3468 | 225.06159 | 488-59-5 | 892 | 10254646 | C06153 | HMDB06088 | 0.5901 | 0.8206 | 1.0355 | 0.6275 | 0.6331 | 0.7766 | 0.7171 | 0.7 | 0.9222 | 0.5901 | 1.4044 | 1.0619 | 1.0675 | 0.9971 | 0.8675 | 0.933 | 0.7079 | 1.1999 | 1.3755 | 0.927 | 0.8657 | 1.0564 | 1 | 0.9852 | 1.1328 | 0.8606 | 1.367 | 0.8476 | 1.3512 | 1.0563 | 1.1723 | 1.0573 | 1.2549 | 1.6016 | 1.4137 | 1.1345 |
sebacate (C10-DC) | Lipid | Fatty Acid, Dicarboxylate | 32398 | LC/MS Neg | 100001211 | 1788 | 201.11323 | 111-20-6 | 5192 | 5004 | C08277 | HMDB00792 | 1.0291 | 1.1518 | 0.8531 | 0.6758 | 0.8856 | 0.7569 | 1.5405 | 1.2025 | 0.9455 | 1.3634 | 1.2012 | 0.5602 | 1.2043 | 0.8052 | 0.9666 | 0.9324 | 0.902 | 1.0325 | 0.719 | 0.7505 | 0.9086 | 0.697 | 1.2235 | 1.2834 | 0.9643 | 1.1488 | 1.048 | 1.0741 | 1.0178 | 0.9822 | 1.2136 | 0.9187 | 1.0193 | 0.8568 | 1.1306 | 1.0767 |
sedoheptulose | Carbohydrate | Pentose Metabolism | 53237 | LC/MS Polar | 100002619 | 2255 | 209.06667 | 3019-74-7 | 5459879 | 4573620 | HMDB03219 | 0.7504 | 0.9496 | 1.1104 | 0.7933 | 0.8483 | 0.6782 | 0.871 | 0.8897 | 0.8462 | 1.0001 | 1.0466 | 0.7077 | 0.6803 | 0.9067 | 0.9746 | 1.3187 | 1.1363 | 0.9999 | 0.5034 | 1.0409 | 1.0579 | 0.7061 | 0.6074 | 1.1644 | 1.3528 | 1.4944 | 1.0452 | 0.7322 | 0.9043 | 1.2201 | 1.0075 | 1.227 | 1.5279 | 1.118 | 1.1244 | 1.0218 | |
sedoheptulose-7-phosphate | Carbohydrate | Pentose Phosphate Pathway | 35649 | LC/MS Neg | 100001628 | 599.6 | 289.033 | 2646-35-7 | 616 | 596 | C05382 | HMDB01068 | 0.454 | 0.8839 | 1.0287 | 1.0291 | 0.304 | 0.9557 | 0.381 | 0.8781 | 0.3449 | 0.304 | 0.6063 | 0.6733 | 0.648 | 0.5139 | 0.6575 | 0.9956 | 0.8186 | 1.1907 | 1.3823 | 0.7973 | 1.389 | 1.7609 | 1.202 | 1.0044 | 0.8194 | 0.528 | 1.5114 | 0.304 | 2.0923 | 3.5875 | 1.748 | 1.6471 | 6.4341 | 2.056 | 1.5537 | 2.6602 |
serine | Amino Acid | Glycine, Serine and Threonine Metabolism | 1648 | LC/MS Pos Early | 503 | 1239 | 106.04987 | 56-45-1 | 5951 | 5736 | C00065 | HMDB00187 | 0.8786 | 0.9554 | 1.0186 | 1.1348 | 1.2573 | 0.9015 | 1.4189 | 1.1708 | 0.9831 | 1.5788 | 1.1217 | 0.7854 | 1.221 | 0.9202 | 0.9589 | 0.8757 | 1.069 | 1.3155 | 0.3916 | 0.8226 | 1.0971 | 0.7607 | 0.9238 | 0.9423 | 1.4877 | 1.4229 | 1.2331 | 1.0169 | 0.8362 | 0.7514 | 0.9587 | 1.2152 | 1.0714 | 0.8495 | 1.0746 | 0.8596 |
spermidine | Amino Acid | Polyamine Metabolism | 485 | LC/MS Pos Early | 50 | 3355 | 146.16518 | 124-20-9 | 1102 | 1071 | C00315 | HMDB01257 | 0.5013 | 0.8347 | 1.0371 | 0.9629 | 1.106 | 1.2559 | 1.6596 | 1.2423 | 0.6883 | 1.6895 | 1.1751 | 0.5452 | 1.2579 | 0.7119 | 0.6769 | 0.7669 | 1.3332 | 1.5008 | 0.2882 | 0.9018 | 1.4627 | 0.741 | 0.9237 | 0.9183 | 1.7078 | 1.2897 | 1.3605 | 1.2041 | 0.832 | 0.8102 | 0.9096 | 1.1166 | 1.0837 | 0.8141 | 1.0846 | 0.655 |
sphingadienine | Lipid | Sphingolipid Synthesis | 57426 | LC/MS Pos Late | 100015643 | 1350 | 298.27406 | 25696-03-1 | 6449795 | 4952479 | 1.0377 | 1.1892 | 1.5467 | 1.1815 | 1.2907 | 0.8356 | 1.4945 | 0.9781 | 1.1542 | 1.6182 | 1.0798 | 1.0659 | 1.1374 | 1.0038 | 0.822 | 0.9031 | 0.9996 | 0.8047 | 0.4524 | 0.6706 | 0.8568 | 0.7766 | 0.6079 | 0.7643 | 1.0936 | 1.214 | 1.5308 | 1.0004 | 0.5636 | 0.6622 | 0.8188 | 0.9395 | 0.9059 | 1.2296 | 1.5252 | 0.8004 | ||
sphinganine | Lipid | Sphingolipid Synthesis | 17769 | LC/MS Pos Late | 313 | 1413 | 302.30536 | 3102-56-5 | 3126 | 3014 | C00836 | HMDB00269 | 0.9988 | 0.967 | 1.0012 | 1.6676 | 1.6367 | 0.5757 | 0.9557 | 0.849 | 1.528 | 1.6998 | 1.0465 | 0.7073 | 1.3098 | 0.6414 | 1.0992 | 1.0473 | 1.4042 | 1.0282 | 0.661 | 0.8521 | 0.5592 | 0.6837 | 0.575 | 1.1657 | 1.3575 | 1.2171 | 1.4903 | 0.7563 | 0.3984 | 0.711 | 0.8791 | 1.1565 | 1.3987 | 0.9786 | 1.0294 | 0.877 |
sphingomyelin (d17:1/14:0, d16:1/15:0)* | Lipid | Sphingomyelins | 62152 | LC/MS Pos Late | 100020276 | 1950 | 661.52791 | 0.5137 | 0.7777 | 1.1373 | 0.7424 | 0.4793 | 0.4793 | 1.1285 | 1.1485 | 0.62 | 0.4793 | 1.0847 | 0.5538 | 0.4793 | 0.4793 | 0.4793 | 0.4793 | 1.0011 | 2.3703 | 0.9334 | 1.1311 | 0.4793 | 0.4793 | 1.2413 | 0.4793 | 0.4793 | 0.639 | 0.9989 | 0.4793 | 0.7047 | 0.4793 | 0.7891 | 1.153 | 1.45 | 1.2071 | 0.4793 | 0.4793 | |||||
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* | Lipid | Sphingomyelins | 52433 | LC/MS Pos Late | 100006314 | 2082 | 689.5592 | 121999-58-4 | 28532779 | 0.29 | 0.435 | 1.6328 | 7.165 | 0.9587 | 4.4132 | 0.6366 | 0.6408 | 0.8107 | 1 | 2.3547 | 0.9951 | 1.4008 | 0.29 | 0.29 | 0.5407 | 1.0833 | 3.0968 | 3.6574 | 5.5271 | 1.9879 | 13.3784 | 2.1023 | 0.6114 | 0.29 | 0.29 | 1.8054 | 0.8487 | 1.1272 | 1.3496 | 0.29 | 0.7985 | 0.8246 | 0.7746 | 0.9915 | 0.958 | |||
sphingomyelin (d18:1/14:0, d16:1/16:0)* | Lipid | Sphingomyelins | 42463 | LC/MS Pos Late | 100004328 | 1998 | 675.54355 | 11433862 | 9608732 | HMDB12097 | 0.7024 | 0.7774 | 1.0073 | 0.9297 | 1.198 | 1.0787 | 1.2801 | 1.0257 | 0.7719 | 1.4297 | 1.1396 | 0.8304 | 1.0369 | 0.9229 | 0.9414 | 0.7294 | 1.0871 | 1.7877 | 1.0427 | 1.0712 | 0.8244 | 0.9927 | 1.1655 | 0.8207 | 1.1224 | 0.9603 | 1.0735 | 0.797 | 0.8395 | 0.7449 | 0.8813 | 1.0255 | 1.1237 | 1.1098 | 0.855 | 0.8759 | ||
sphingomyelin (d18:1/18:1, d18:2/18:0) | Lipid | Sphingomyelins | 37529 | LC/MS Pos Late | 100002106 | 2167 | 729.5905 | 108392-10-5 | 6443882 | 4947837 | HMDB12101 | 0.7586 | 0.7091 | 1.6711 | 1.8016 | 1.4807 | 1.4771 | 2.2138 | 1.1428 | 0.8857 | 1.2883 | 0.5913 | 0.9181 | 0.9313 | 1.1908 | 0.4878 | 0.5002 | 1.548 | 1.263 | 1.1879 | 1.6164 | 0.8626 | 2.9256 | 1.1523 | 0.4146 | 0.5278 | 0.7491 | 1.2191 | 1.1638 | 0.8858 | 0.2861 | 0.9675 | 1.0325 | 0.7337 | 1.2382 | 0.8769 | 0.6345 | |
sphingomyelin (d18:1/20:0, d16:1/22:0)* | Lipid | Sphingomyelins | 48490 | LC/MS Pos Late | 100006290 | 2685 | 759.6375 | 23113477 | HMDB12102 | 0.3405 | 0.3405 | 0.3405 | 2.8044 | 0.3405 | 1.7043 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 1 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.4518 | 1.1362 | 1.9072 | 0.545 | 5.8831 | 0.7475 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.4494 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | 0.3405 | |||
sphingomyelin (d18:1/20:1, d18:2/20:0)* | Lipid | Sphingomyelins | 48491 | LC/MS Pos Late | 100006292 | 2383 | 757.6218 | 222403-67-0 | 0.7522 | 0.7019 | 1.2835 | 0.8436 | 1.6601 | 1.2862 | 1.6502 | 1.068 | 1.154 | 1.4173 | 0.5481 | 0.8769 | 0.9923 | 1.0018 | 0.6307 | 0.7246 | 1.4469 | 1.183 | 1.0866 | 1.0311 | 0.8693 | 1.368 | 1.1604 | 0.6262 | 0.4928 | 0.9005 | 1.0796 | 0.9982 | 0.758 | 0.4429 | 1.1504 | 0.882 | 0.7364 | 1.2543 | 1.0019 | 0.7145 | ||||
sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)* | Lipid | Sphingomyelins | 57481 | LC/MS Pos Late | 100006293 | 2039 | 755.60615 | 0.8995 | 0.6131 | 1.424 | 0.5917 | 2.0716 | 1.4696 | 2.611 | 1.1481 | 1.4361 | 1.7524 | 0.3754 | 0.9169 | 0.6586 | 1.028 | 0.3754 | 0.7593 | 1.1876 | 1.5272 | 1.2045 | 1.14 | 0.9758 | 0.7462 | 1.2512 | 0.7168 | 0.3796 | 1.0081 | 1.0841 | 0.8117 | 0.7007 | 0.3754 | 1.36 | 0.9919 | 0.563 | 1.4601 | 0.9629 | 0.4907 | |||||
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* | Lipid | Sphingomyelins | 48493 | LC/MS Pos Late | 100006295 | 2666 | 785.65311 | 29368329 | HMDB12104 | 0.7439 | 0.8278 | 1.049 | 0.9424 | 1.1041 | 1.1442 | 1.3172 | 0.924 | 0.9927 | 1.2632 | 0.94 | 1.0006 | 1.1481 | 1.0323 | 0.8849 | 0.8414 | 1.0552 | 1.2307 | 1.0334 | 0.9681 | 0.9872 | 1.1697 | 1.0991 | 0.8652 | 0.9489 | 1.2472 | 1.012 | 0.791 | 1.0218 | 0.7488 | 0.9994 | 0.9657 | 0.9662 | 1.1959 | 1.0782 | 0.9495 | |||
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)* | Lipid | Sphingomyelins | 57477 | LC/MS Pos Late | 100006296 | 2209 | 783.63746 | 0.719 | 0.882 | 1.0503 | 0.9113 | 1.0087 | 1.3989 | 1.6303 | 0.7953 | 0.8661 | 1.349 | 1.2004 | 1.1484 | 0.99 | 1.0598 | 0.8118 | 0.6901 | 1.1211 | 1.4395 | 1.1398 | 0.9693 | 0.8883 | 1.3015 | 0.9949 | 0.8304 | 0.7729 | 1.215 | 1.0289 | 0.8385 | 0.9956 | 0.561 | 0.885 | 1.0378 | 1.1081 | 1.4004 | 1.0044 | 0.9224 | |||||
sphingomyelin (d18:1/24:1, d18:2/24:0)* | Lipid | Sphingomyelins | 47153 | LC/MS Pos Late | 100005986 | 3033 | 813.68441 | 94359-13-4 | 24846874 | HMDB12107 | 0.7006 | 0.818 | 0.8977 | 0.9346 | 1.0149 | 0.9502 | 1.0324 | 0.7839 | 0.9892 | 1.0843 | 1.0019 | 1.0278 | 0.9981 | 0.9842 | 1.0437 | 1.0577 | 0.935 | 1.2527 | 1.0349 | 1.0226 | 0.9395 | 0.9972 | 1.0859 | 1.0189 | 1.1406 | 1.3236 | 0.8164 | 0.7727 | 1.0303 | 0.8026 | 0.9662 | 0.96 | 0.9702 | 1.3049 | 1.1052 | 1.0562 | ||
sphingomyelin (d18:2/21:0, d16:2/23:0)* | Lipid | Sphingomyelins | 57480 | LC/MS Pos Late | 100015790 | 2330 | 771.63748 | 0.6792 | 0.7991 | 1.3669 | 0.9449 | 1.4038 | 1.6206 | 1.7261 | 1.001 | 1.0568 | 1.1587 | 0.8521 | 0.7968 | 0.999 | 1.1693 | 0.5223 | 0.7654 | 1.2707 | 1.2784 | 1.016 | 0.8867 | 0.9543 | 1.3152 | 1.0785 | 0.6893 | 0.7272 | 1.21 | 1.2023 | 0.89 | 0.8838 | 0.515 | 0.9312 | 1.0186 | 0.6979 | 1.4101 | 1.0911 | 0.7891 | |||||
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)* | Lipid | Sphingomyelins | 52435 | LC/MS Pos Late | 100008956 | 2845 | 799.66868 | 0.7739 | 0.796 | 0.8941 | 1.104 | 1.0327 | 1.077 | 1.2197 | 0.8713 | 0.9999 | 1.1104 | 1.1161 | 1.0621 | 1.2376 | 1.0656 | 0.9148 | 1.0001 | 0.9424 | 1.1313 | 1.1393 | 0.9711 | 0.9142 | 1.1755 | 0.9732 | 0.9278 | 0.9963 | 1.2504 | 0.8639 | 0.8005 | 1.1191 | 0.8099 | 1.0494 | 0.9658 | 0.8769 | 1.1338 | 0.9317 | 1.0348 | |||||
sphingomyelin (d18:2/23:1)* | Lipid | Sphingomyelins | 57482 | LC/MS Pos Late | 100015791 | 2315 | 797.65308 | 0.2663 | 0.2663 | 1.1659 | 1.0076 | 0.9301 | 1.5561 | 0.2663 | 0.6637 | 0.2663 | 0.2663 | 1.1994 | 0.9802 | 0.2663 | 0.7966 | 0.5148 | 0.6796 | 0.2663 | 1.3212 | 1 | 0.2663 | 1.0482 | 0.2663 | 1.3832 | 0.2663 | 1.0709 | 0.2663 | 1.4624 | 0.2663 | 1.15 | 0.4309 | 0.4586 | 0.2663 | 0.7985 | 1.5944 | 0.8705 | 0.2663 | |||||
sphingomyelin (d18:2/24:1, d18:1/24:2)* | Lipid | Sphingomyelins | 52437 | LC/MS Pos Late | 100008957 | 2635 | 811.66868 | 0.6994 | 0.8963 | 0.8893 | 0.9299 | 0.9923 | 1.277 | 1.2187 | 0.8639 | 0.8786 | 1.1819 | 1.0206 | 1.1401 | 0.959 | 1.0044 | 0.8987 | 0.8064 | 0.9241 | 1.2242 | 1.1615 | 1.0735 | 1.0438 | 1.4411 | 1.1602 | 0.8249 | 0.7852 | 1.0862 | 1.0026 | 0.8223 | 1.0432 | 0.7298 | 1.0656 | 0.9409 | 0.9974 | 1.4886 | 1.2212 | 0.8978 | |||||
sphingosine | Lipid | Sphingosines | 17747 | LC/MS Pos Late | 297 | 1393 | 300.28971 | 123-78-4 | 5353955 | 4510275 | C00319 | HMDB00252 | 0.9814 | 1.1737 | 1.2217 | 1.2577 | 1.2085 | 0.7343 | 1.1263 | 0.9941 | 1.1635 | 1.5371 | 1.0422 | 0.9889 | 1.3165 | 0.8849 | 0.982 | 0.9007 | 1.0059 | 0.7824 | 0.3947 | 0.696 | 0.8231 | 0.621 | 0.4957 | 0.819 | 1.2491 | 1.3015 | 1.4042 | 1.056 | 0.4721 | 0.6642 | 0.7701 | 1.055 | 1.0639 | 1.1419 | 1.2296 | 0.8956 |
stachydrine | Xenobiotics | Food Component/Plant | 34384 | LC/MS Pos Early | 100001296 | 1440 | 144.10191 | 4136-37-2 | 115244 | 103115 | C10172 | HMDB04827 | 0.7001 | 0.7383 | 0.9063 | 1.1037 | 1.3141 | 0.9386 | 0.5458 | 0.6909 | 0.5337 | 1.0353 | 1.2781 | 0.8661 | 0.3611 | 1.1691 | 0.9146 | 0.7345 | 0.7023 | 0.7271 | 0.7658 | 0.8073 | 1.1646 | 0.8363 | 1.1092 | 1.1827 | 1.7947 | 1.1418 | 1.1684 | 0.69 | 1.06 | 1.4708 | 0.9919 | 1.0477 | 1.453 | 1.1904 | 1.0081 | 1.3537 |
stearate (18:0) | Lipid | Long Chain Saturated Fatty Acid | 1358 | LC/MS Neg | 439 | 5872 | 283.26425 | 57-11-4 | 5281 | 5091 | C01530 | HMDB00827 | 0.9552 | 0.8606 | 1.041 | 0.8116 | 0.898 | 1.1903 | 1.1125 | 0.8601 | 0.9195 | 1.166 | 1.0222 | 1.0672 | 1.5462 | 1.0815 | 1.2803 | 0.747 | 0.8035 | 1.4164 | 0.8051 | 0.7026 | 0.7114 | 0.8326 | 0.8107 | 1.35 | 0.8944 | 1.0293 | 1.0764 | 1.1617 | 0.9806 | 0.8668 | 1.0194 | 1.3814 | 0.9703 | 0.97 | 1.2448 | 1.0638 |
stearidonate (18:4n3) | Lipid | Long Chain Polyunsaturated Fatty Acid (n3 and n6) | 33969 | LC/MS Neg | 100001229 | 5395 | 275.20165 | 111174-40-4 | 5312508 | 4471933 | C16300 | HMDB06547 | 0.6622 | 0.7573 | 0.9356 | 0.929 | 0.6655 | 1.0847 | 1.3297 | 0.8118 | 0.6987 | 1.4512 | 2.102 | 1.2646 | 1.602 | 1.0134 | 1.1333 | 1.1067 | 0.752 | 1.1396 | 0.5785 | 0.9718 | 1.5903 | 0.6082 | 0.8361 | 1.4315 | 1.6074 | 1.2262 | 1.0771 | 1.1198 | 1.0097 | 0.8476 | 0.9593 | 0.9593 | 0.8804 | 0.8464 | 1.1097 | 0.9903 |
stearoyl sphingomyelin (d18:1/18:0) | Lipid | Sphingomyelins | 19503 | LC/MS Pos Late | 1538 | 2400 | 731.60615 | 85187-10-6;85187-10-6 | 6453725 | 4956085 | C00550 | HMDB01348 | 0.3192 | 0.3192 | 0.8839 | 8.308 | 0.9436 | 4.6308 | 0.3192 | 0.3192 | 0.5222 | 0.3192 | 2.0951 | 0.3192 | 0.8875 | 0.3192 | 0.3192 | 0.3192 | 0.3192 | 1.7243 | 3.0146 | 5.2826 | 1.6564 | 17.1794 | 2.1294 | 0.336 | 0.3192 | 0.3192 | 0.8659 | 1 | 0.8317 | 1.9373 | 0.3192 | 0.3192 | 0.3401 | 0.3192 | 0.3192 | 0.9236 |
stearoyl-docosahexaenoyl-glycerol (18:0/22:6) [2]* | Lipid | Diacylglycerol | 57368 | LC/MS Pos Late | 100015617 | 3256 | 686.57181 | 0.9493 | 0.8395 | 1.1705 | 0.5058 | 0.6751 | 1.1603 | 1.0378 | 1.3047 | 1.1825 | 0.7879 | 0.9443 | 0.5818 | 1.465 | 0.9509 | 0.7397 | 0.8377 | 1.5887 | 1.3829 | 0.6134 | 1.0319 | 1.1247 | 0.8688 | 1.216 | 1.1305 | 0.9425 | 0.8116 | 0.9681 | 1.2506 | 0.8067 | 0.7638 | 1.1382 | 1.3154 | 1.3807 | 1.1128 | 1.2038 | 0.4446 | |||||
stearoylcarnitine (C18) | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated) | 34409 | LC/MS Pos Late | 100001391 | 1485 | 428.37344 | 18822-91-8 | 6426855 | 21233653 | HMDB00848 | 0.5852 | 0.5852 | 2.6025 | 0.9988 | 0.7427 | 0.7169 | 0.5852 | 1.231 | 1.0705 | 0.5852 | 1.1458 | 0.5852 | 0.5852 | 1.1368 | 0.784 | 0.5852 | 1.4156 | 3.4593 | 0.8308 | 1 | 0.5852 | 0.5852 | 1.1456 | 0.7568 | 0.8362 | 0.5852 | 1.0717 | 0.5852 | 0.6293 | 0.5852 | 0.7949 | 2.3996 | 2.2684 | 0.5852 | 0.7887 | 0.5852 | |
succinimide | Xenobiotics | Chemical | 41888 | LC/MS Polar | 100003696 | 2155 | 116.03532 | 123-56-8 | 11439 | 10955 | C07273 | 1.4726 | 1.0648 | 1.0829 | 0.843 | 1.0758 | 0.6621 | 2.0174 | 1.2423 | 1.4086 | 0.6621 | 1.2269 | 0.9312 | 1.3235 | 0.6621 | 0.8815 | 0.6621 | 0.6621 | 0.8121 | 0.8911 | 0.704 | 0.9383 | 0.8381 | 1.0156 | 0.9578 | 0.8121 | 0.8718 | 1.3295 | 0.6621 | 1.1309 | 0.8226 | 1.2194 | 0.9844 | 0.6621 | 0.6621 | 0.6621 | 1.0314 | |
succinylcarnitine (C4-DC) | Energy | TCA Cycle | 37058 | LC/MS Pos Early | 100001948 | 2291 | 262.12852 | 256928-74-2 | 71464481 | 28639166 | HMDB61717 | 1.3271 | 0.4916 | 1.6216 | 1.0161 | 2.3115 | 0.4945 | 1.0191 | 2.1738 | 0.6721 | 0.4916 | 0.674 | 0.7762 | 0.4916 | 1.0995 | 0.4916 | 0.9622 | 0.7977 | 1.5273 | 0.7082 | 0.7935 | 0.4916 | 0.4916 | 0.4916 | 0.4916 | 1.6195 | 1.2972 | 0.8069 | 0.9839 | 0.4916 | 0.4916 | 1.2374 | 1.5748 | 0.4916 | 0.4916 | 0.5284 | 0.4916 | |
sucrose | Carbohydrate | Disaccharides and Oligosaccharides | 1519 | LC/MS Polar | 935 | 3092 | 387.11442 | 57-50-1 | 5988 | 5768 | C00089 | HMDB00258 | 1.0967 | 1.0794 | 1.024 | 0.9269 | 0.7868 | 1.1274 | 1.3376 | 0.9602 | 0.709 | 1.0783 | 1.1443 | 0.846 | 0.7076 | 0.7528 | 0.9292 | 0.9772 | 0.8307 | 2.0809 | 1.0902 | 0.7507 | 1.0478 | 0.842 | 1.6615 | 43.5886 | 1.1169 | 1.1999 | 0.7591 | 0.9573 | 1.1374 | 0.681 | 1.0228 | 0.9603 | 0.7164 | 1.1665 | 1.4027 | 0.9076 |
sulfate* | Xenobiotics | Chemical | 46960 | LC/MS Neg | 100002528 | 616 | 96.9601 | 14808-79-8 | 1118 | 1086 | C00059 | HMDB01448 | 0.8205 | 1.0164 | 0.8086 | 0.8114 | 1.0318 | 1.0115 | 1.2069 | 0.9139 | 0.8398 | 1.142 | 1.4016 | 0.8164 | 0.8244 | 0.8996 | 0.7675 | 0.8502 | 0.8508 | 1.0192 | 0.8798 | 0.8303 | 0.8548 | 1.1412 | 0.9885 | 1.3666 | 1.0293 | 1.3251 | 1.4221 | 0.8199 | 0.9603 | 1.2866 | 0.8041 | 1.2345 | 1.0974 | 2.1263 | 1.4011 | 1.4199 |
tartronate (hydroxymalonate) | Xenobiotics | Food Component/Plant | 20693 | LC/MS Neg | 100000840 | 610 | 118.99859 | 80-69-3 | 45 | 44 | C02287 | HMDB35227 | 0.7485 | 0.9616 | 1.305 | 0.9461 | 0.7559 | 1.0183 | 0.8805 | 0.9941 | 0.8073 | 0.8325 | 1.1136 | 0.8522 | 0.8981 | 1.0407 | 0.9627 | 0.8268 | 1.361 | 1.4945 | 1.8957 | 1.1486 | 1.0636 | 1.0772 | 1.5009 | 1.0059 | 0.751 | 0.7709 | 1.9679 | 0.7859 | 0.9768 | 0.8908 | 1.0733 | 1.5512 | 1.8343 | 1.686 | 1.5104 | 0.8337 |
taurine | Amino Acid | Methionine, Cysteine, SAM and Taurine Metabolism | 2125 | LC/MS Pos Early | 512 | 660 | 126.02195 | 107-35-7 | 1123 | 1091 | C00245 | HMDB00251 | 0.8054 | 1.049 | 1.0157 | 0.9771 | 0.9074 | 1.071 | 0.6239 | 0.8985 | 0.8092 | 0.9718 | 1.148 | 1.0392 | 1.0279 | 0.924 | 0.8743 | 0.9209 | 1.0394 | 0.989 | 0.6895 | 0.9135 | 1.1685 | 1.0318 | 0.9238 | 1.0598 | 1.077 | 1.0446 | 1.1288 | 0.9048 | 1.1422 | 1.1154 | 1.0072 | 0.7684 | 1.2218 | 0.9673 | 1.2253 | 0.9928 |
taurochenodeoxycholate | Lipid | Primary Bile Acid Metabolism | 18494 | LC/MS Neg | 1629 | 5250 | 498.28948 | 6009-98-9 | 387316 | 343282 | C05465 | HMDB00951 | 0.3203 | 0.3203 | 0.3203 | 0.3203 | 0.5122 | 5.4345 | 0.3203 | 6.8392 | 0.3203 | 0.7856 | 0.9949 | 0.3203 | 6.4832 | 0.3231 | 0.5115 | 0.3203 | 1.0018 | 7.4834 | 0.3203 | 0.363 | 1.7792 | 1.6984 | 0.3716 | 1.9724 | 2.2017 | 1.0403 | 0.3203 | 0.3203 | 0.3203 | 0.3203 | 0.3203 | 0.9496 | 0.3203 | 0.9982 | 0.3203 | 0.3203 |
taurocholate | Lipid | Primary Bile Acid Metabolism | 18497 | LC/MS Neg | 1648 | 5150 | 514.28439 | 145-42-6 | 6675 | C05122 | HMDB00036 | 1.2262 | 0.853 | 0.3809 | 1.7173 | 0.9941 | 2.2256 | 0.6033 | 2.8548 | 1.3595 | 1.1817 | 0.6919 | 0.8628 | 4.3527 | 0.9809 | 1.7283 | 0.8359 | 0.3266 | 1.9631 | 1.5128 | 0.9374 | 0.3891 | 1.0075 | 0.7184 | 1.2498 | 1.2086 | 1.449 | 0.9692 | 1.437 | 0.4536 | 0.7935 | 0.5395 | 2.2802 | 0.5959 | 2.3306 | 1.0059 | 0.8404 | |
tetradecadienoate (14:2)* | Lipid | Long Chain Polyunsaturated Fatty Acid (n3 and n6) | 62850 | LC/MS Neg | 100020343 | 5292 | 223.17035 | 39039-37-7 | 5312409 | 4471834 | HMDB00560 | 0.7802 | 0.7488 | 1.0774 | 0.9665 | 0.9836 | 1.0267 | 1.601 | 0.9367 | 0.756 | 1.4255 | 2.0484 | 1.1645 | 1.4213 | 1.1103 | 1.0689 | 1.2185 | 0.9402 | 0.9663 | 0.5625 | 1.0036 | 1.6249 | 0.6198 | 0.8615 | 1.249 | 1.6999 | 1.1952 | 1.0489 | 1.1596 | 0.8462 | 0.9059 | 0.9177 | 0.8866 | 0.9964 | 0.9113 | 1.0155 | 0.8764 | |
thiamin (Vitamin B1) | Cofactors and Vitamins | Thiamine Metabolism | 44666 | LC/MS Neg | 873 | 1726 | 281.10777 | 59-43-8 | 1130 | C00378 | HMDB00235 | 0.9555 | 1.7803 | 0.9972 | 0.939 | 0.4081 | 1.9749 | 0.5115 | 0.5643 | 1.4547 | 0.4081 | 0.8331 | 1.1013 | 0.5723 | 1.1056 | 0.4081 | 1.2575 | 0.6313 | 0.4081 | 2.0821 | 1.1915 | 0.8741 | 0.6438 | 0.6975 | 1.146 | 0.5491 | 0.986 | 5.448 | 0.8609 | 1.0393 | 1.7764 | 1.2505 | 1 | 1.8129 | 2.4762 | 0.7523 | 2.002 | |
thiamin monophosphate | Cofactors and Vitamins | Thiamine Metabolism | 15798 | LC/MS Pos Early | 523 | 2378 | 345.07809 | 532-40-1 | 3382778 | 2627905 | C01081 | HMDB02666 | 0.4158 | 1.1104 | 0.5497 | 0.7419 | 0.9274 | 0.7729 | 2.0307 | 0.4158 | 1.0761 | 1.5375 | 1.5586 | 0.4158 | 0.5902 | 0.9908 | 0.4698 | 1.3976 | 0.6563 | 0.7205 | 0.4158 | 0.4158 | 0.9631 | 0.4158 | 0.4158 | 1 | 1.3098 | 1.4613 | 1.8463 | 0.4158 | 0.7466 | 1.4031 | 1.0722 | 0.6132 | 0.804 | 1.3716 | 1.0289 | 1.0443 |
thioproline | Xenobiotics | Chemical | 53231 | LC/MS Pos Early | 100009232 | 1250 | 134.02703 | 34592-47-4 | 93176 | 84120 | 0.4794 | 0.7906 | 1.9297 | 0.9669 | 1.6688 | 1.0083 | 2.0653 | 0.7591 | 0.9756 | 1.6634 | 1.6694 | 0.5935 | 1.0328 | 0.9209 | 1.0475 | 1.0361 | 1.18 | 1.0482 | 0.1985 | 0.6949 | 1.1594 | 0.296 | 0.3253 | 0.9007 | 1.9167 | 2.7415 | 1.3471 | 0.472 | 0.9917 | 0.4406 | 0.5455 | 1.0752 | 0.7245 | 1.9276 | 1.6697 | 0.7862 | ||
threonate | Cofactors and Vitamins | Ascorbate and Aldarate Metabolism | 27738 | LC/MS Polar | 100001022 | 2384 | 135.02989 | 70753-61-6 | 151152 | 133224 | C01620 | HMDB00943 | 0.9641 | 1.0359 | 1.2943 | 0.8161 | 0.8236 | 0.7838 | 0.7155 | 0.9432 | 0.7457 | 1.1721 | 0.948 | 0.6486 | 0.6173 | 0.8196 | 0.838 | 0.924 | 1.2694 | 1.266 | 1.4263 | 1.2853 | 0.8971 | 1.3127 | 1.0665 | 0.9471 | 1.6436 | 1.2664 | 2.3231 | 0.7571 | 0.9594 | 1.6482 | 1.1393 | 1.3835 | 3.2056 | 1.6631 | 2.1871 | 0.9117 |
threonine | Amino Acid | Glycine, Serine and Threonine Metabolism | 1284 | LC/MS Pos Early | 564 | 1514 | 120.06552 | 72-19-5 | 6288 | 6051 | C00188 | HMDB00167 | 0.7637 | 1.0147 | 0.9527 | 1.1909 | 1.1635 | 0.9143 | 1.3699 | 1.1675 | 0.8758 | 1.4559 | 1.1368 | 0.8708 | 1.0425 | 0.8645 | 0.9415 | 0.9154 | 0.9801 | 1.2829 | 0.4212 | 0.8173 | 1.1251 | 0.7628 | 0.9559 | 1.0699 | 1.6478 | 1.4593 | 1.2737 | 1.1063 | 0.9141 | 0.7729 | 0.9853 | 1.1853 | 1.2018 | 0.9157 | 1.1894 | 0.8933 |
threonylphenylalanine | Peptide | Dipeptide | 31530 | LC/MS Neg | 100001125 | 2322 | 265.11938 | 16875-27-7 | 4099799 | 3313819 | HMDB29068 | 0.3078 | 0.3078 | 0.3078 | 0.7064 | 1.2327 | 0.3078 | 2.1229 | 0.9711 | 0.3078 | 1.7327 | 1.1278 | 0.3415 | 1.344 | 0.3078 | 0.4808 | 0.4856 | 0.3078 | 0.3489 | 0.3078 | 0.3078 | 1.266 | 0.3078 | 0.3078 | 0.4575 | 2.9727 | 1.0289 | 0.3078 | 1.1509 | 0.3078 | 0.3078 | 0.3078 | 0.3078 | 0.3078 | 0.3078 | 0.4687 | 0.3078 | |
thymidine | Nucleotide | Pyrimidine Metabolism, Thymine containing | 2183 | LC/MS Neg | 872 | 1963.7 | 241.08299 | 50-89-5 | 5789 | 5585 | C00214 | HMDB00273 | 0.5619 | 0.9743 | 1.1677 | 1.311 | 1.1701 | 0.854 | 1.2122 | 2.8098 | 0.9579 | 1.2747 | 0.7243 | 0.6358 | 0.776 | 1.0073 | 1.2148 | 0.5202 | 1.7072 | 1.5426 | 0.2749 | 0.5882 | 0.9927 | 0.4826 | 1.3281 | 0.8933 | 2.3818 | 1.2665 | 2.2501 | 1.556 | 0.9117 | 0.7043 | 0.7806 | 1.7531 | 1.6253 | 0.8189 | 1.4713 | 0.8521 |
thymidine 3'-monophosphate | Nucleotide | Pyrimidine Metabolism, Thymine containing | 37122 | LC/MS Neg | 100001938 | 1015 | 321.04932 | 40705-89-3 | 5463 | 5264 | 0.8631 | 0.9062 | 1.1513 | 0.9869 | 1.4187 | 0.6977 | 1.7627 | 1.5583 | 1.109 | 1.4211 | 0.8621 | 0.5834 | 0.8869 | 1.0131 | 1.0172 | 0.7471 | 1.4347 | 1.3092 | 0.5518 | 0.7118 | 0.8403 | 0.5361 | 1.0925 | 0.794 | 1.8256 | 1.0154 | 1.2594 | 0.9869 | 0.74 | 0.6446 | 1.0921 | 1.4133 | 1.388 | 0.9572 | 1.5879 | 0.7612 | ||
thymine | Nucleotide | Pyrimidine Metabolism, Thymine containing | 604 | LC/MS Neg | 882 | 1654 | 125.03565 | 65-71-4 | 1135 | 1103 | C00178 | HMDB00262 | 0.6932 | 0.9096 | 1.1982 | 1.0973 | 1.0609 | 0.6015 | 1.5821 | 1.5884 | 1.0865 | 1.5569 | 0.8593 | 0.6724 | 1.1101 | 0.9408 | 0.8426 | 0.5255 | 1.35 | 1.107 | 0.3424 | 0.4575 | 0.9317 | 0.378 | 0.8977 | 0.6168 | 1.7384 | 1.7241 | 3.073 | 1.2327 | 0.4544 | 0.092 | 0.6953 | 1.6871 | 1.0592 | 1.2378 | 1.4243 | 0.6098 |
trans-4-hydroxyproline | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 32306 | LC/MS Pos Early | 1001 | 1064 | 132.06552 | 51-35-4 | 5810 | 5605 | C01157 | HMDB00725 | 0.6356 | 1.0685 | 0.6801 | 1.0953 | 0.7615 | 1.1874 | 0.522 | 0.7171 | 0.5369 | 0.9315 | 0.9956 | 1.0382 | 0.6499 | 0.4463 | 1.0722 | 0.8293 | 0.7935 | 0.9648 | 1.0044 | 0.9613 | 1.0086 | 1.3422 | 2.3286 | 2.0692 | 0.8251 | 1.8452 | 1.1758 | 0.5249 | 1.2014 | 1.6043 | 0.7045 | 0.9742 | 2.0343 | 1.9821 | 1.1309 | 1.8231 |
trans-urocanate | Amino Acid | Histidine Metabolism | 607 | LC/MS Pos Early | 537 | 2285 | 139.05021 | 104-98-3 | 736715 | 643824 | C00785 | HMDB00301 | 2.4148 | 0.8169 | 1.2437 | 0.8043 | 0.9861 | 0.4165 | 3.1079 | 0.6536 | 2.4831 | 1.0139 | 1.7888 | 0.5878 | 1.4703 | 0.9589 | 0.7592 | 1.3945 | 1.6694 | 0.3942 | 0.4086 | 0.6243 | 0.8022 | 0.6681 | 0.683 | 1.4345 | 0.7642 | 3.2033 | 2.9799 | 0.7851 | 0.5997 | 0.6371 | 1.6522 | 3.7008 | 3.4423 | 5.0936 | 1.5696 | 1.3375 |
tricarballylate | Energy | TCA Cycle | 15729 | LC/MS Neg | 2053 | 578 | 175.02481 | 99-14-9 | 14925 | 14220 | C19806 | HMDB31193 | 0.9285 | 1.3298 | 1.3453 | 0.9432 | 1.0415 | 0.7151 | 0.8503 | 1.1549 | 0.8028 | 1.0944 | 1.2426 | 0.6529 | 0.6901 | 0.9469 | 0.6529 | 0.9858 | 1.0027 | 0.9762 | 1.087 | 1.006 | 0.9044 | 0.8495 | 0.6529 | 1.3759 | 0.9973 | 1.3744 | 0.8477 | 1.315 | 0.7986 | 1.1121 | 0.6529 | 1.0295 | 0.6529 | 1.1529 | 0.8902 | 1.2695 |
tricosanoyl sphingomyelin (d18:1/23:0)* | Lipid | Sphingomyelins | 52436 | LC/MS Pos Late | 100008955 | 3200 | 801.68441 | HMDB12105 | 0.3317 | 0.3317 | 0.7793 | 3.9907 | 0.74 | 2.5576 | 0.3317 | 0.3317 | 0.3317 | 0.3317 | 1.4245 | 0.3317 | 0.5705 | 0.3317 | 0.3317 | 0.3317 | 0.3317 | 0.8504 | 1.3083 | 2.7133 | 1.0763 | 9.5951 | 1.3095 | 0.3317 | 0.3317 | 0.3317 | 0.9237 | 0.3317 | 0.3317 | 0.5222 | 0.3317 | 0.3317 | 0.3317 | 0.3317 | 0.3317 | 0.8917 | ||||
triethanolamine | Xenobiotics | Chemical | 22202 | LC/MS Pos Early | 100000989 | 1963 | 150.11247 | 102-71-6 | 7618 | 13835630 | C06771 | HMDB32538 | 2.058 | 1.7165 | 0.9069 | 0.7222 | 0.6201 | 0.6534 | 1.0101 | 0.8155 | 0.9693 | 0.6894 | 1.0171 | 0.7787 | 0.7012 | 1.0434 | 0.979 | 0.8325 | 1.1185 | 1.1798 | 0.9539 | 0.855 | 0.8484 | 0.8729 | 0.8341 | 1.2008 | 1.3087 | 1.4356 | 1.0441 | 0.9899 | 1.2001 | 1.2965 | 0.9158 | 1.1787 | 1.3412 | 1.0475 | 1.1182 | 1.1372 |
trigonelline (N'-methylnicotinate) | Cofactors and Vitamins | Nicotinate and Nicotinamide Metabolism | 32401 | LC/MS Pos Early | 100001092 | 1388 | 138.05496 | 535-83-1 | 5570 | 5369 | C01004 | HMDB00875 | 1.0426 | 0.7748 | 1.2307 | 0.8745 | 1.1128 | 1.1963 | 1.1576 | 0.9972 | 0.8119 | 1.3679 | 1.3658 | 0.9039 | 1.4569 | 1.1397 | 0.9121 | 0.8342 | 0.8476 | 1.0863 | 0.7257 | 0.9334 | 1.0028 | 0.8311 | 0.9742 | 0.6526 | 1.261 | 1.2324 | 1.7961 | 0.6784 | 0.7997 | 0.8246 | 0.847 | 1.626 | 1.2853 | 1.2804 | 1.0214 | 0.9803 |
trimethylamine N-oxide | Lipid | Phospholipid Metabolism | 40406 | LC/MS Pos Early | 100003397 | 2100 | 76.07569 | 1184-78-7 | 1145 | 1113 | C01104 | HMDB00925 | 1.3191 | 0.9308 | 0.4437 | 12.1026 | 2.1846 | 1.3822 | 0.4021 | 1.2562 | 1.1854 | 0.3968 | 16.3146 | 0.2975 | 3.498 | 2.7859 | 5.8192 | 8.0423 | 0.4144 | 0.2786 | 0.2974 | 0.5117 | 0.6966 | 0.4309 | 0.4222 | 0.4046 | 0.4169 | 1.0932 | 0.4223 | 0.4173 | 9.3932 | 2.2256 | 3.8861 | 1.0692 | 0.3796 | 2.0969 | 0.3518 | 1.1461 |
tryptophan | Amino Acid | Tryptophan Metabolism | 54 | LC/MS Pos Early | 565 | 2986 | 205.09716 | 73-22-3 | 6305 | 6066 | C00078 | HMDB00929 | 0.7712 | 0.9941 | 1.012 | 1.3049 | 1.4714 | 0.8515 | 1.8772 | 1.414 | 0.8951 | 1.6132 | 1.399 | 0.7219 | 1.1685 | 0.8416 | 1.1255 | 1.0646 | 0.9833 | 1.5471 | 0.3417 | 0.7903 | 1.2574 | 0.6781 | 0.8051 | 1.0405 | 1.885 | 1.5269 | 1.0047 | 1.0523 | 0.796 | 0.6887 | 0.9953 | 1.0417 | 0.941 | 0.7043 | 0.9168 | 0.728 |
tryptophylglycine | Peptide | Dipeptide | 43028 | LC/MS Neg | 100003609 | 2481 | 260.10406 | 7360-09-0 | 263471 | 231453 | HMDB29083 | 0.5446 | 0.7546 | 0.4746 | 1.3544 | 0.9719 | 1.0212 | 3.7564 | 1.5563 | 0.7445 | 2.0575 | 1.3444 | 1.1856 | 1.9017 | 0.7881 | 1.0807 | 0.8327 | 0.5361 | 0.5369 | 0.2223 | 1.1752 | 1.8828 | 0.6462 | 0.7026 | 1.2026 | 2.7038 | 1.9105 | 0.2223 | 2.9199 | 0.997 | 1 | 0.6553 | 0.4879 | 0.567 | 0.2549 | 1.4231 | 1.0965 | |
tyrosine | Amino Acid | Tyrosine Metabolism | 1299 | LC/MS Pos Early | 815 | 2430 | 182.08117 | 60-18-4 | 6057 | 5833 | C00082 | HMDB00158 | 0.8869 | 0.8084 | 1.1716 | 1.1542 | 1.3816 | 1.002 | 1.1943 | 1.2632 | 0.8195 | 1.4005 | 1.0343 | 0.6589 | 0.9848 | 0.7961 | 1.2699 | 1.0351 | 1.0561 | 1.1833 | 0.3993 | 0.9754 | 1.041 | 0.8116 | 0.8501 | 0.8571 | 1.2046 | 1.0631 | 1.1476 | 1.1078 | 0.9801 | 0.7265 | 0.8073 | 0.998 | 1.2617 | 0.6341 | 0.9824 | 0.9167 |
tyrosylglycine | Peptide | Dipeptide | 41375 | LC/MS Pos Early | 100003598 | 2439 | 239.10264 | 673-05-5 | 259323 | 227627 | HMDB29105 | 0.4384 | 0.9607 | 0.8744 | 1.5186 | 1.1809 | 1.1426 | 1.9267 | 1.4222 | 0.6515 | 1.6158 | 1.3622 | 1.028 | 1.8898 | 1.0175 | 0.9825 | 0.8058 | 0.9298 | 0.6823 | 0.0757 | 1.1409 | 2.2505 | 0.7476 | 0.5897 | 0.9589 | 1.999 | 1.3031 | 0.7048 | 2.029 | 1.3173 | 1.2476 | 0.7933 | 0.7884 | 0.6118 | 0.3889 | 1.2784 | 0.7707 | |
UDP-galactose | Carbohydrate | Nucleotide Sugar | 15860 | LC/MS Polar | 100000298 | 4000 | 565.04774 | 2956-16-3;91183-98-1;137868-52-1 | 18068 | 17069 | C00052 | HMDB00302 | 0.1894 | 0.8673 | 0.7683 | 1.7435 | 0.7996 | 1.2315 | 0.2872 | 0.8812 | 0.3122 | 0.8908 | 1.4712 | 1.051 | 1.0451 | 0.6279 | 1.5947 | 1 | 0.3848 | 1.3966 | 0.4393 | 1.4087 | 1.6504 | 1.0968 | 1.4084 | 1.5527 | 1.0379 | 0.8356 | 0.1894 | 0.8714 | 1.3656 | 2.2448 | 1.4062 | 0.4923 | 0.6728 | 0.4277 | 0.5812 | 1.1752 |
UDP-glucose | Carbohydrate | Nucleotide Sugar | 32344 | LC/MS Polar | 1096 | 3950 | 565.04775 | 117756-22-6 | 8629 | 8308 | C00029 | HMDB00286 | 0.1892 | 0.8542 | 0.7389 | 1.6372 | 1.1469 | 0.6772 | 0.5472 | 1.1326 | 0.4698 | 1.2078 | 1.1497 | 0.9802 | 1.4078 | 0.6323 | 1.5866 | 1.0432 | 0.4522 | 1.0198 | 0.3892 | 0.8111 | 1.4183 | 0.8654 | 1.1035 | 1.2446 | 1.1029 | 1.101 | 0.3176 | 0.8959 | 1.2479 | 1.7438 | 1.5504 | 0.6054 | 0.6137 | 0.745 | 0.78 | 1.3332 |
UDP-glucuronate | Carbohydrate | Nucleotide Sugar | 2763 | LC/MS Neg | 1097 | 588 | 579.02701 | 28053-08-9;63700-19-6 | 17473 | 16522 | C00167 | HMDB00935 | 0.5803 | 1 | 0.9172 | 3.5384 | 0.9176 | 0.9008 | 0.7275 | 3.9471 | 0.435 | 2.007 | 0.5085 | 0.3951 | 7.3371 | 0.6799 | 2.1873 | 0.9381 | 0.9816 | 1.8289 | 0.9232 | 3.1115 | 8.7387 | 5.6886 | 5.3043 | 3.1303 | 0.3308 | 0.3308 | 0.3308 | 1.9713 | 1.5434 | 6.6283 | 3.9544 | 0.3308 | 0.4112 | 0.3308 | 0.3567 | 0.3308 |
UDP-N-acetylglucosamine/galactosamine | Carbohydrate | Nucleotide Sugar | 46148 | LC/MS Polar | 100002957 | 3665 | 606.07429 | 0.3288 | 0.3288 | 0.3288 | 1.0253 | 1.3924 | 0.3288 | 0.5166 | 0.5717 | 0.3288 | 0.3288 | 0.4314 | 0.8833 | 0.3288 | 0.3288 | 1.1295 | 0.3288 | 0.3288 | 2.5343 | 0.6362 | 0.3288 | 0.9747 | 1.5461 | 1.8649 | 1.0366 | 0.3288 | 0.3288 | 0.3288 | 0.3288 | 1.7282 | 1.9541 | 0.3288 | 0.562 | 0.7449 | 0.3288 | 0.3288 | 0.3288 | |||||
undecanedioate (C11-DC) | Lipid | Fatty Acid, Dicarboxylate | 42395 | LC/MS Neg | 100001617 | 2440 | 215.12888 | 1852-04-6 | 15816 | 15037 | HMDB00888 | 1.0482 | 0.8927 | 0.8906 | 0.7798 | 0.9147 | 0.7476 | 1.2987 | 1.0071 | 0.6873 | 1.3203 | 1.5261 | 0.7679 | 1.3461 | 0.8864 | 0.8039 | 0.9234 | 0.7597 | 0.9929 | 0.6526 | 0.5922 | 1.0093 | 0.6214 | 1.0217 | 1.2144 | 1.6581 | 1.2277 | 1.0864 | 0.9526 | 0.6772 | 0.9045 | 1.0625 | 1.2233 | 1.1922 | 1.1085 | 1.2082 | 1.1804 | |
uracil | Nucleotide | Pyrimidine Metabolism, Uracil containing | 605 | LC/MS Pos Early | 825 | 827 | 113.03456 | 66-22-8 | 1174 | 1141 | C00106 | HMDB00300 | 1.3272 | 0.7838 | 1.0363 | 0.7733 | 1.3277 | 0.7574 | 1.3032 | 0.585 | 1.2812 | 1.5146 | 1.3161 | 0.9489 | 0.7645 | 1.2809 | 1.1646 | 1.1403 | 1.0346 | 1.4434 | 0.9135 | 0.4984 | 0.5993 | 0.4101 | 0.482 | 0.6967 | 1.4633 | 2.0136 | 1.9052 | 0.6422 | 0.6933 | 0.1499 | 0.9654 | 1.7395 | 0.7785 | 2.9394 | 1.2162 | 0.9382 |
urate | Nucleotide | Purine Metabolism, (Hypo)Xanthine/Inosine containing | 1604 | LC/MS Pos Early | 1134 | 776 | 169.03562 | 69-93-2;120K5305 | 1175 | C00366 | HMDB00289 | 0.8577 | 0.8654 | 0.9644 | 1.1509 | 0.8944 | 1.0218 | 1.1695 | 1.3589 | 0.8737 | 0.8187 | 0.9879 | 0.8213 | 1.0067 | 0.9683 | 0.8554 | 1.192 | 1.2123 | 1.1602 | 0.4764 | 0.956 | 1.3134 | 0.7458 | 0.9933 | 1.1909 | 1.5467 | 1.187 | 1.1429 | 1.0095 | 0.9665 | 1.0359 | 1.0491 | 0.9544 | 1.0416 | 0.949 | 1.1922 | 0.8771 | |
urea | Amino Acid | Urea cycle; Arginine and Proline Metabolism | 1670 | LC/MS Pos Early | 533 | 700 | 121.07201 | 57-13-6 | 1176 | 1143 | C00086 | HMDB00294 | 1.1498 | 0.868 | 0.842 | 0.7565 | 1.1247 | 1.1515 | 1.9849 | 0.8828 | 0.91 | 1.7805 | 1.0205 | 1.1187 | 1.5793 | 0.9235 | 1.0663 | 1.3239 | 0.897 | 1.0054 | 0.7947 | 0.8123 | 1.4045 | 1.0189 | 0.6042 | 0.8865 | 1.235 | 1.2495 | 0.9451 | 1.1957 | 1.001 | 0.8357 | 0.9332 | 0.5518 | 0.9351 | 0.9538 | 0.999 | 1.1036 |
uridine | Nucleotide | Pyrimidine Metabolism, Uracil containing | 606 | LC/MS Neg | 535 | 1457.6 | 243.06226 | 58-96-8 | 6029 | 5807 | C00299 | HMDB00296 | 0.4675 | 0.8596 | 0.9441 | 1.1362 | 1.2212 | 1.095 | 1.1946 | 1.1411 | 0.743 | 1.0474 | 1.1286 | 1.0391 | 1.4177 | 1.2019 | 1.2952 | 0.794 | 0.9202 | 1.3791 | 0.4705 | 0.7512 | 1.1311 | 0.672 | 0.9927 | 0.9921 | 1.4235 | 1.4293 | 0.9731 | 0.9112 | 0.8897 | 0.8127 | 0.9826 | 1.3223 | 0.9949 | 1.5652 | 1.0051 | 0.7954 |
uridine 2'-monophosphate (2'-UMP)* | Nucleotide | Pyrimidine Metabolism, Uracil containing | 52444 | LC/MS Neg | 100008975 | 824 | 323.02859 | 0.9017 | 0.981 | 1.114 | 0.9398 | 1.4963 | 0.88 | 1.453 | 0.9085 | 1.3712 | 2.0318 | 1.0969 | 0.8543 | 1.0443 | 1.4902 | 1.169 | 0.8323 | 1.2394 | 1.6554 | 0.7346 | 0.747 | 0.7419 | 0.5004 | 1 | 0.5004 | 0.5004 | 1.3549 | 0.9333 | 0.5821 | 0.96 | 0.528 | 0.5004 | 2.5831 | 1.0071 | 4.0707 | 1.0063 | 0.8751 | |||||
uridine 3'-monophosphate (3'-UMP) | Nucleotide | Pyrimidine Metabolism, Uracil containing | 39764 | LC/MS Neg | 106 | 750 | 323.02899 | 35170-0-7;35170-03-7 | 101543 | 91753 | C01368 | 1.1521 | 0.8001 | 0.725 | 1.3806 | 1.2368 | 0.6198 | 2.0819 | 1.3267 | 0.9207 | 1.1691 | 0.7977 | 0.6195 | 1.4859 | 0.8819 | 1.0724 | 1.2598 | 0.6588 | 0.8117 | 0.7219 | 0.6557 | 1.1703 | 0.5807 | 0.7813 | 1.9146 | 3.8414 | 1.7071 | 0.4649 | 1.1418 | 0.9971 | 0.8658 | 2.0023 | 0.902 | 1.0136 | 0.8692 | 1.2299 | 1.0029 | |
uridine 5'-diphosphate (UDP) | Nucleotide | Pyrimidine Metabolism, Uracil containing | 5345 | LC/MS Neg | 870 | 599.5 | 402.99492 | 21931-53-3 | 6031 | 5809 | C00015 | HMDB00295 | 1.6557 | 0.6957 | 0.9218 | 0.2436 | 1.1781 | 0.2436 | 1.7359 | 0.2436 | 1.6344 | 1.3211 | 1.2338 | 0.4263 | 1.2353 | 1.4285 | 0.2436 | 0.9647 | 0.8135 | 0.5285 | 0.9188 | 0.2436 | 1 | 0.3626 | 0.2501 | 0.2436 | 1.3555 | 2.1971 | 1.2751 | 0.2436 | 0.2436 | 0.8 | 0.8374 | 1.3365 | 0.6436 | 2.9507 | 1.0278 | 0.5773 |
uridine 5'-monophosphate (UMP) | Nucleotide | Pyrimidine Metabolism, Uracil containing | 2856 | LC/MS Polar | 869 | 4150 | 323.02859 | 3387-36-8 | 6030 | 1399139 | C00105 | HMDB00288 | 0.4772 | 0.7623 | 0.7764 | 2.1729 | 1.5327 | 0.9291 | 0.8559 | 1.1038 | 0.6817 | 1.0117 | 2.4444 | 0.4772 | 1.5616 | 0.548 | 1.7422 | 0.9675 | 0.8439 | 2.8216 | 0.5147 | 1.5696 | 2.0403 | 0.8346 | 2.0518 | 2.0813 | 1.0351 | 1 | 0.4869 | 0.5862 | 1.0058 | 1.9935 | 2.0944 | 0.618 | 1.2657 | 0.7382 | 0.6795 | 0.9671 |
valine | Amino Acid | Leucine, Isoleucine and Valine Metabolism | 1649 | LC/MS Pos Early | 566 | 2479 | 118.08626 | 72-18-4 | 6287 | 6050 | C00183 | HMDB00883 | 0.7638 | 0.99 | 0.907 | 1.1637 | 1.2689 | 0.8598 | 1.4757 | 1.1958 | 0.9263 | 1.5132 | 1.129 | 0.8377 | 1.1989 | 0.9435 | 0.8898 | 0.8887 | 1.0117 | 1.2895 | 0.4181 | 0.7742 | 1.1727 | 0.8087 | 0.9551 | 0.9827 | 1.5445 | 1.521 | 1.1636 | 1.1253 | 0.8407 | 0.7737 | 1.01 | 1.2111 | 1.0852 | 0.8712 | 1.0451 | 0.915 |
valylglutamine | Peptide | Dipeptide | 42079 | LC/MS Neg | 100003640 | 1484 | 244.13028 | 42854-54-6 | 5253209 | 4419671 | HMDB29125 | 0.5419 | 0.5512 | 0.7783 | 0.9823 | 2.2938 | 1.2754 | 3.907 | 1.3194 | 0.5014 | 2.4168 | 1.9203 | 0.5545 | 2.6915 | 0.9812 | 1.1753 | 1.4692 | 0.5008 | 0.8354 | 0.2981 | 1.0177 | 2.5603 | 0.3194 | 0.5895 | 1.2135 | 5.4638 | 1.9978 | 0.2981 | 0.2981 | 1.0527 | 0.7591 | 0.5711 | 0.2981 | 0.6642 | 0.2981 | 1.3183 | 0.8095 | |
valylglycine | Peptide | Dipeptide | 40475 | LC/MS Pos Early | 100003641 | 2444 | 175.10772 | 686-43-1 | 136487 | 120256 | HMDB29127 | 0.4927 | 0.6726 | 0.7638 | 1.3509 | 1.9975 | 1.1919 | 3.0639 | 1.0498 | 0.6348 | 2.4954 | 1.792 | 1.0565 | 2.6246 | 1.048 | 1.0972 | 1 | 0.4412 | 0.7038 | 0.2761 | 0.9339 | 1.8957 | 0.4568 | 0.43 | 0.8574 | 3.1621 | 1.7176 | 0.4612 | 1.0766 | 1.26 | 0.7411 | 0.5788 | 0.2761 | 0.4624 | 0.4476 | 1.1891 | 0.8426 | |
xanthine | Nucleotide | Purine Metabolism, (Hypo)Xanthine/Inosine containing | 3147 | LC/MS Polar | 1004 | 2023 | 151.02615 | 69-89-6 | 1188 | 1151 | C00385 | HMDB00292 | 1.057 | 1.0434 | 1.0317 | 1.0005 | 0.9866 | 0.7717 | 0.9633 | 0.8671 | 1.079 | 1.0969 | 1.0397 | 0.9837 | 0.8808 | 0.9995 | 0.8248 | 1.0513 | 1.0675 | 0.8575 | 0.7636 | 0.7704 | 0.84 | 0.6696 | 0.722 | 1.0041 | 1.2778 | 1.3797 | 1.3106 | 0.9322 | 0.8528 | 0.8123 | 0.8555 | 1.1884 | 1.212 | 1.3891 | 1.3167 | 1.0666 |
xanthosine | Nucleotide | Purine Metabolism, (Hypo)Xanthine/Inosine containing | 15136 | LC/MS Neg | 100000299 | 1075 | 283.0684 | 146-80-5 | 64959 | 58484 | C01762 | HMDB00299 | 1.0263 | 0.9405 | 1.2584 | 0.4797 | 0.7589 | 0.9736 | 0.9099 | 0.532 | 0.9492 | 0.918 | 0.7522 | 1.0329 | 1.1518 | 0.8548 | 0.8215 | 0.7659 | 1.2207 | 1.4164 | 0.6674 | 0.8479 | 1.7511 | 0.4797 | 0.9183 | 1.2468 | 2.6816 | 2.0475 | 1.4431 | 0.6545 | 1.0006 | 1.0873 | 0.7394 | 1 | 1.941 | 1.3165 | 2.3481 | 1.4145 |
ximenoylcarnitine (C26:1)* | Lipid | Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated) | 57517 | LC/MS Pos Late | 100015836 | 1607 | 538.48299 | 1.1278 | 0.7732 | 1.1404 | 1.4134 | 1.4843 | 0.8548 | 1.6387 | 0.9404 | 1.0413 | 2.0773 | 1.5755 | 1.1013 | 2.5195 | 1 | 0.8734 | 1.1703 | 0.9925 | 0.9349 | 0.899 | 0.8758 | 1.0963 | 0.9043 | 1.0008 | 1.0206 | 1.7201 | 1.8099 | 1.1886 | 0.7732 | 0.8444 | 0.9888 | 0.9175 | 0.8979 | 0.8833 | 0.925 | 0.897 | 0.8331 |
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Variable (vertical) | Explanation | ||||||||
BIOCHEMICAL | Biochemical | ||||||||
SUPER PATHWAY | Superpathway | ||||||||
SUB PATHWAY | Sub-pathway | ||||||||
COMP ID | Internal composition ID | ||||||||
PLATFORM | Analytical platform | ||||||||
CHEMICAL ID | Internal chemical ID | ||||||||
RI | Retention Time Index | ||||||||
MASS | Molecule mass | ||||||||
CAS | CAS number | ||||||||
PUBCHEM | PUBCHEM number | ||||||||
CHEMSPIDER | CHEMSPIDER ID | ||||||||
KEGG | Kyoto Encyclopedia of Genes and Genomes (KEGG) ID | ||||||||
HMDB ID | Human Metabolome Database (HMDB) ID | ||||||||
Variable (horizontal from column M) | Explanation | ||||||||
Fish ID | Individual Fish ID | ||||||||
GROUP DESCRIPTION | Exposure regime: Control, low/medium/high dose chlorpyrifos-methyl | ||||||||
Fish NUMBER | Number of fish from 1-36 | ||||||||