Metabolite_name RefMet_name VM10_Adjacent_Kidney VM13_Adjacent_Kidney VM17_Adjacent_Kidney VM23_Adjacent_Kidney VM25_Adjacent_Kidney VM26_Adjacent_Kidney VM32_Adjacent_Kidney VM35_Adjacent_Kidney VM36_Adjacent_Kidney VM38_Adjacent_Kidney VM39_Adjacent_Kidney VM40_Adjacent_Kidney VM41_Adjacent_Kidney VM47_Adjacent_Kidney VM49_Adjacent_Kidney VM50_Adjacent_Kidney VM53_Adjacent_Kidney VM54_Adjacent_Kidney VM58_Adjacent_Kidney VM59_Adjacent_Kidney VM60_Adjacent_Kidney VM63_Adjacent_Kidney VM65_Adjacent_Kidney VM66_Adjacent_Kidney VM67_Adjacent_Kidney VM09_Primary_Tumour_CCRCC VM10_Primary_Tumour_CCRCC VM13_Primary_Tumour_CCRCC VM17_Primary_Tumour_CCRCC VM21_Primary_Tumour_CCRCC VM23_Primary_Tumour_CCRCC VM25_Primary_Tumour_CCRCC VM26_Primary_Tumour_CCRCC VM32_Primary_Tumour_CCRCC VM34_Primary_Tumour_CCRCC VM35_Primary_Tumour_CCRCC VM36_Primary_Tumour_CCRCC VM38_Primary_Tumour_CCRCC VM39_Primary_Tumour_CCRCC VM40_Primary_Tumour_CCRCC VM41_Primary_Tumour_CCRCC VM46_Primary_Tumour_CCRCC VM47_Primary_Tumour_CCRCC VM49_Primary_Tumour_CCRCC VM50_Primary_Tumour_CCRCC VM53_Primary_Tumour_CCRCC VM58_Primary_Tumour_CCRCC VM60_Primary_Tumour_CCRCC VM66_Primary_Tumour_CCRCC VM67_Primary_Tumour_CCRCC VM30_Primary_Tumour_CHROMOPHOBE VM11_Primary_Tumour_ONCOCYTOMA VM31_Primary_Tumour_ONCOCYTOMA VM59_Primary_Tumour_ONCOCYTOMA VM12_Primary_Tumour_PAPILLARY VM14_Primary_Tumour_PAPILLARY VM44_Primary_Tumour_PAPILLARY VM63_Primary_Tumour_PAPILLARY VM65_Primary_Tumour_PAPILLARY Factors - Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Adjacent_Kidney | Diagnosis:- Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CCRCC Sample source:Primary_Tumour | Diagnosis:CHROMOPHOBE Sample source:Primary_Tumour | Diagnosis:ONCOCYTOMA Sample source:Primary_Tumour | Diagnosis:ONCOCYTOMA Sample source:Primary_Tumour | Diagnosis:ONCOCYTOMA Sample source:Primary_Tumour | Diagnosis:PAPILLARY Sample source:Primary_Tumour | Diagnosis:PAPILLARY Sample source:Primary_Tumour | Diagnosis:PAPILLARY Sample source:Primary_Tumour | Diagnosis:PAPILLARY Sample source:Primary_Tumour | Diagnosis:PAPILLARY 10-hydroxy-2-decenoic acid 3.4433 3.2447 3.2463 3.3481 3.3147 3.1977 3.6317 3.1634 3.4008 2.9299 3.5372 3.3445 3.8321 3.3760 3.7619 3.3759 3.9849 3.2386 3.6677 3.6727 3.0968 3.2468 3.2728 2.9273 3.3766 3.2084 2.8611 2.9308 2.9101 3.1877 2.9080 2.6531 3.0514 3.5783 2.8654 2.6212 2.9987 2.7515 3.2993 4.0610 3.0482 3.0854 2.6933 3.0445 2.9352 3.2556 3.5659 3.6394 3.1827 2.9951 2.8262 3.2720 2.9828 3.0952 2.9267 3.1016 3.2341 3.0130 3.2162 10-Hydroxydecanoate 10-Hydroxydecanoic acid 3.6144 3.6430 3.2602 3.8595 3.4650 3.5552 3.6212 3.5371 3.3845 3.0710 3.7660 3.6999 3.5836 3.6250 3.5222 3.7455 4.7540 3.4977 3.6861 3.5350 3.4915 3.5760 3.6201 3.2623 3.6885 4.0889 3.1489 3.4739 3.4434 3.3871 3.3094 3.0306 3.4476 3.9009 3.6306 3.3715 3.4411 3.5853 3.5160 4.6506 3.1741 3.7218 2.9242 3.3780 3.4483 3.4406 3.5779 4.0810 3.5521 3.7213 3.5426 3.8288 3.5686 3.4352 2.7263 3.4104 3.9188 3.7187 3.6839 10-undecanoate 3.6431 3.3399 3.0627 3.4571 2.8633 3.2496 3.6959 2.9672 2.9876 3.0909 3.1493 3.3178 3.1733 3.1616 4.1580 3.2657 3.9557 3.2035 3.4613 3.4311 3.7021 3.6395 3.1129 3.5225 2.9034 3.7308 3.3476 2.9830 3.2043 3.4714 2.8023 3.0628 3.6825 4.0736 3.0422 2.7737 3.0872 2.5315 3.2120 4.1648 3.2790 3.2977 2.8879 3.7450 3.2574 3.5062 3.2598 3.6843 3.4962 3.3308 3.1671 3.3846 3.1894 3.1931 3.1155 3.3382 3.2827 3.4255 3.4099 1-Aminocyclopropanecarboxylate 1-Aminocyclopropanecarboxylic acid 3.6872 3.9826 3.7265 3.7241 3.7060 3.5358 3.8308 3.6907 3.8433 3.6847 3.6267 3.8183 3.7775 3.5608 3.8891 3.7481 3.9740 3.6853 3.9339 3.7064 3.7922 3.6656 3.6733 3.9133 3.7621 3.6524 3.8151 3.6701 3.8005 3.7262 3.5689 3.9741 3.7544 3.7313 3.8778 3.8040 3.7370 4.0101 3.8206 4.0379 3.6681 3.8251 3.7947 3.9359 3.7049 3.7660 3.7540 3.9753 3.7806 3.8027 3.7177 3.7624 3.6660 3.7611 3.8371 4.0276 3.8608 3.7901 3.6670 1-Methylhistidine 1-Methylhistidine 4.3541 4.3280 4.2411 4.8505 4.5894 4.4772 4.3533 4.9474 4.5590 4.3118 4.3742 4.2409 4.0805 4.5677 4.3225 4.3717 4.4192 4.6659 4.3105 4.1473 4.2815 4.1685 4.6910 4.4245 4.2186 4.2398 4.3689 4.1562 3.7976 4.1260 4.5027 4.1073 4.0189 4.0311 4.5243 4.0925 4.2172 4.2462 3.9410 4.6333 4.0418 4.0818 4.4539 3.9058 4.3936 3.8088 4.3345 4.7917 4.2853 3.7108 3.9616 4.6159 4.3603 3.8160 4.2044 4.0811 4.6833 4.3624 4.3511 2_3-Dihydroxybenzoate 2-Pyrocatechuic acid 3.2874 3.4541 3.2891 3.5287 3.2356 3.1656 4.4449 3.1695 3.4841 3.7853 3.1823 3.1318 3.2312 3.2746 3.1913 3.2990 3.9716 3.1790 3.8520 3.2491 3.2678 2.7782 3.3556 2.8559 3.3842 3.0422 2.7880 3.3421 2.8828 3.2398 3.1027 2.9136 2.9589 3.9339 3.4613 3.5009 3.5728 3.1954 2.9776 3.9194 3.0930 3.1374 2.6228 2.4835 2.8815 2.8311 3.6756 3.8371 3.0436 2.8881 3.3477 3.3325 3.1228 2.9562 3.2518 2.4397 3.0481 3.0886 3.4585 2^_4^-Dihydroxyacetophenone 2',4'-Dihydroxyacetophenone 3.2999 3.5257 3.1202 3.6559 3.3544 3.4451 3.5650 4.1731 3.3048 3.3507 3.2273 3.1325 3.4939 3.0903 3.7705 3.3018 4.0488 3.1101 3.9294 3.1744 2.9675 3.0428 3.4471 2.9792 3.7065 3.4260 2.6637 3.0090 3.1957 3.3615 3.0156 3.0266 3.0615 3.4455 3.2785 3.3845 3.3114 3.0174 2.8005 4.0113 3.0692 3.2436 2.5084 2.7838 3.0474 2.8694 3.4293 3.8693 3.1827 3.4167 3.1830 3.6812 3.4119 2.8862 3.1166 2.7114 3.3454 3.2024 3.4967 2_4-Dihydroxypteridine Lumazine 3.1743 3.4855 2.9765 3.4053 3.2168 3.1865 3.1370 3.1966 3.4031 4.8063 3.2810 3.3262 2.9425 3.0162 3.1954 3.2616 3.7971 3.2965 5.0138 2.9950 4.0390 3.2811 3.3401 3.1778 3.2046 3.3327 3.0610 3.0234 2.9732 2.8736 2.7762 3.4983 3.1576 3.3531 3.2332 2.8190 3.0771 3.0663 2.9901 4.0368 2.6792 2.9834 2.7391 2.9380 3.0837 2.9656 5.0432 3.8075 3.1575 3.1899 3.0228 3.6005 3.3004 2.8583 4.6048 3.0020 3.4991 3.1435 3.3559 2_5-Dihydroxybenzoate Gentisic acid 3.0513 3.3120 3.4892 3.2069 3.5025 3.3862 4.5617 3.7459 3.4886 3.7471 3.6479 3.8593 3.2294 3.7189 3.2580 3.1400 3.8559 3.1572 3.8120 3.1149 3.4468 2.6579 3.2721 2.6052 3.5136 2.8964 2.7341 3.0956 2.6411 2.8973 3.1301 2.7443 2.8801 3.4539 3.3324 3.3023 3.5877 3.0939 2.8114 3.7897 2.9888 3.0389 2.5851 2.6829 2.5882 2.6259 3.5308 3.6482 2.9343 2.8852 2.9613 3.1805 3.2148 2.6017 3.0881 2.3218 2.8513 3.0719 3.4463 2-Aminooctanoate 2-Aminocaprylic acid 3.1726 2.3585 3.5991 3.4827 3.4195 3.8240 3.4618 3.4422 3.0412 3.4569 3.4441 2.8688 3.6613 3.9051 3.5110 3.5881 3.2680 2.5720 3.0988 3.3180 2.4384 3.1278 3.5452 2.4480 3.4885 3.0069 1.8861 2.6461 2.4894 3.0436 3.3388 2.6773 3.0824 2.9228 3.3537 3.0057 3.0200 2.5239 3.1532 3.8635 2.6378 3.0054 2.3799 2.0829 2.6537 1.7087 2.8466 3.6509 2.3402 2.5197 3.0944 3.2641 3.3780 2.7334 2.4861 1.7068 2.8755 3.4706 3.5330 2-Aminophenol 2-Aminophenol 2.6722 2.9987 2.8397 2.9244 2.9945 2.8673 2.8804 2.5827 2.9515 3.4057 3.0602 2.8562 2.5998 2.6713 2.8481 2.7451 3.2187 2.6909 3.3467 2.4574 2.8858 2.7351 2.4650 2.3929 2.4463 2.7857 2.7492 2.6284 2.3897 2.5673 2.6710 2.7016 2.5915 2.8568 2.6556 2.7525 2.7481 2.5952 2.6906 3.4427 2.5308 2.7603 2.6042 2.6878 2.4918 2.6175 3.2182 3.0820 2.7985 2.7712 2.8441 2.8051 2.9175 2.4819 3.0679 2.4098 2.5127 2.6002 2.8008 2-Ethyl-2-hydroxybutanoate 3.8608 4.0359 4.1846 4.3118 4.0551 4.2095 4.0341 4.2350 4.2376 4.1013 4.4419 4.5204 4.5458 4.3280 4.3038 4.2573 4.7753 4.2193 4.5515 4.6193 4.1407 3.9007 4.2610 3.8855 4.2443 3.7632 3.1793 4.4500 2.9486 4.2049 4.1775 3.3078 3.7636 3.4911 3.9364 3.9585 3.8859 4.3166 3.9037 4.6174 4.2425 4.0549 3.3096 3.3441 3.6291 3.2203 4.0461 4.4473 3.3532 3.4056 3.9517 3.8962 3.8889 3.7453 3.7534 2.9285 3.7360 4.1032 4.3856 2-Hydroxy-4-(methylthio)butanoate 2-Hydroxy-4-(methylthio)butanoic acid 3.3322 3.6323 3.1773 4.0135 3.4527 3.4899 3.7565 3.7366 3.5922 4.5976 3.4789 3.9254 3.4820 3.3126 3.7271 3.6790 4.0526 3.6914 4.4578 3.5917 4.2562 3.5999 3.2985 3.5186 3.3885 3.4139 2.9043 4.0489 3.3947 3.4200 3.4184 3.5540 3.3315 3.3583 3.8693 3.6590 3.6163 3.0731 3.7740 4.9055 2.9468 3.5062 2.5728 3.4681 3.2231 3.5039 3.7985 4.0386 3.9782 3.7090 3.4728 3.7683 3.1541 3.2541 3.5858 2.9618 3.4236 3.4378 3.5816 2-Hydroxybutyrate 2-Hydroxybutyric acid 5.7128 5.5270 5.6503 6.3729 5.2302 5.7785 5.3123 5.5877 5.7823 6.0510 5.6945 5.7399 5.3454 5.4793 5.4090 5.6961 6.2347 5.5233 6.3311 5.8482 6.1670 5.9978 5.6412 5.3590 5.1476 6.3481 5.9713 5.7714 6.0151 5.2231 5.7359 6.1319 6.0722 6.1885 5.9873 5.8363 5.5946 5.3141 5.9734 6.9289 5.3389 5.7821 5.5373 5.4374 5.8662 6.2655 6.6618 6.1462 6.1958 5.4986 5.8779 6.1461 5.6565 5.6721 6.3079 5.8043 5.7283 6.1053 6.3509 2-Hydroxyglutarate 2-Hydroxyglutaric acid 5.0915 5.3517 4.7101 5.8507 4.7278 4.6774 4.6169 4.9434 4.7993 4.4915 4.8866 4.9237 4.9712 4.6248 5.3058 4.8995 5.1478 5.2875 5.0522 4.8699 5.1217 4.8521 4.6059 5.2279 4.6477 5.7670 5.1442 5.4510 5.2577 5.6057 5.2875 5.2631 5.4479 5.4002 5.6314 5.7349 5.1846 5.3000 5.2558 5.8424 5.5746 5.5431 5.4420 5.3069 5.5209 5.1984 5.6985 5.9959 5.4593 5.5470 5.0969 5.1973 4.8503 5.6474 4.5951 5.7194 5.2810 5.1592 5.5885 2-Hydroxyhexadecanoate 2-Hydroxypalmitic acid 3.6919 3.6697 3.4452 3.9022 3.4587 3.6932 3.7599 3.5284 3.8633 3.1646 3.4941 3.7127 3.2547 3.4495 3.9907 3.5367 4.4076 3.3361 3.6403 3.7072 3.7626 3.8546 3.6398 3.9705 3.4609 4.5679 4.2578 3.4113 3.6886 3.4052 3.2143 3.4914 4.5780 4.4583 3.6466 3.3829 3.5117 3.4916 4.2043 4.9270 3.3160 3.7978 3.9957 4.3809 3.6766 4.0013 3.4010 4.1579 4.2937 3.7340 3.5249 4.2099 3.5921 3.5635 2.8578 4.1230 4.0170 3.6887 3.7681 2-Hydroxypyridine 2-Hydroxypyridine 3.5560 3.8851 3.2249 3.8275 3.5190 3.6083 3.4546 3.5270 3.6981 3.9313 3.5746 3.4643 3.2255 3.3017 3.2160 3.4282 4.1559 3.5409 3.6132 3.3261 3.3864 3.3021 3.7244 3.4186 3.5996 3.7880 3.2975 3.3139 3.5138 3.3617 3.4529 3.4901 3.5821 4.4183 3.4660 3.1183 3.5104 3.3830 3.7088 4.3327 3.2920 3.5026 4.3316 3.3766 3.3047 3.4742 3.4878 4.1452 3.4195 3.5944 3.4677 3.7087 3.5196 3.3244 3.3741 3.4526 3.7123 3.5129 3.6096 2-Hydroxytetradecanoate 3.0926 3.1583 2.8027 3.2071 2.9057 3.0768 2.8328 2.9089 3.0462 2.6069 2.8907 2.8347 2.6856 2.7812 3.1957 2.9796 3.9732 2.9269 3.2825 2.7997 2.1470 3.1017 3.0345 3.1146 2.9499 3.7140 3.4395 3.0741 3.0489 2.7719 2.5754 2.6478 3.7652 3.9260 3.0252 2.7690 2.8693 2.7968 3.3958 3.8279 2.7388 3.0254 3.4165 3.3252 3.0456 3.6389 2.4898 3.5279 3.6751 3.1787 2.9701 3.4347 2.9964 2.8319 2.4845 3.5250 3.4282 2.7925 3.4018 2-Isopropylmalate 2-Isopropylmalic acid 4.7712 5.0603 3.9867 3.5681 3.7865 4.3757 4.1557 4.0168 3.3462 3.7833 3.5878 4.2685 4.1009 4.1272 4.1347 4.5303 4.1375 4.9559 6.6504 4.2355 3.7320 4.3347 3.6086 3.7549 3.8654 4.0599 5.0367 3.2694 3.4129 2.9487 3.2574 3.1166 3.6727 3.9834 3.3516 3.2249 3.0387 2.9747 3.4097 4.7606 2.9337 3.6911 3.2282 3.2812 3.4538 3.5749 6.6681 4.1243 3.5142 3.5296 3.3728 3.5937 4.3133 3.0935 3.3032 3.1162 3.6764 3.2565 3.4001 2-Ketohexanoic 3.8424 4.2332 3.7912 4.1907 3.9235 3.8613 3.8331 3.9101 4.0559 4.0661 3.7454 3.9752 3.7802 3.7130 3.9799 3.9326 4.5258 3.9802 4.0304 4.0172 3.5500 3.8865 3.9392 3.4924 3.9168 3.9826 3.3813 3.7246 3.4110 3.7785 3.5616 4.0288 3.5882 3.7880 3.9070 3.7652 3.7537 3.4809 3.5909 4.6087 3.6934 3.6038 3.3666 3.4930 3.6203 3.5006 3.7049 4.5076 3.5172 3.9153 3.8285 4.2907 3.9250 3.5479 3.5115 2.9578 4.2002 3.8901 4.2664 2-Octenoylcarnitine CAR 8:1(2) 5.2647 5.9131 5.3431 4.8482 5.8777 4.8480 4.9049 4.7018 4.6712 5.7936 5.2266 4.8380 5.4403 5.2499 5.1790 5.1007 4.5827 5.1563 4.2420 4.9552 4.4642 4.9990 4.7985 4.1586 5.3318 4.1830 3.3827 6.0290 5.1489 7.1790 4.6910 6.1924 3.9584 4.7376 4.5079 5.7622 6.1115 6.3185 4.4407 5.3619 5.6599 5.9869 3.9422 5.4228 5.8131 4.3866 4.0676 4.8570 4.3713 4.2294 6.0947 5.2323 5.2763 5.5607 5.3220 4.7168 4.1510 6.1133 5.8605 2-Propenoate Acrylic acid 2.3585 3.0602 2.9126 2.8193 2.5163 2.6750 2.4289 2.5419 2.6558 3.1801 2.6325 2.5954 2.4615 2.4945 2.4472 2.5090 3.3939 2.5795 3.5619 2.4431 2.8245 2.6277 2.6192 2.4574 2.5420 2.6773 2.4864 2.4495 2.5434 2.3940 2.4895 2.4362 2.7263 2.8266 2.4727 2.3552 2.6349 2.5165 2.4067 2.9355 2.3847 2.2080 2.2981 2.4989 2.5647 2.6001 3.0796 2.9920 2.7049 2.4817 2.0016 2.5881 2.6861 2.6682 2.8677 2.6241 2.6656 2.1304 2.3518 2-Quinolinecarboxylate Quinaldic acid 2.9391 3.6343 2.8178 3.1467 2.6202 3.2098 2.8442 3.2141 3.0012 3.0570 3.0001 3.0288 2.6286 2.7134 3.9912 3.0425 3.0701 3.1120 2.8023 2.8714 2.9830 2.7136 3.0316 2.5350 2.7807 2.4768 1.6658 2.4664 2.4032 2.5737 2.5382 2.4093 2.5662 2.6161 2.7543 2.4910 2.4379 2.4016 2.7589 3.5508 2.6125 2.3090 1.9854 1.7978 2.3480 1.9297 2.4845 3.3260 2.2146 2.3776 2.3796 2.3416 3.2072 1.9236 2.2839 1.6810 2.5483 2.6390 3.1453 3-(2-Hydroxyphenyl)propanoate 3-(2-Hydroxyphenyl)propanoic acid 3.6634 4.5767 4.2088 5.4063 4.7352 4.3903 4.1334 4.0254 4.0279 3.7270 4.1124 4.6614 4.1754 4.2775 3.8984 4.2522 4.8338 4.1312 4.0180 4.4716 4.6475 4.1852 4.0321 3.7803 4.5050 3.7207 3.2478 4.8181 4.2515 4.2459 4.5621 4.2779 3.5198 4.2317 5.2101 4.3371 4.4780 3.8133 3.4927 6.2937 4.0028 4.0314 3.2661 3.4167 3.7503 4.2585 4.0162 5.3530 4.3747 4.1573 3.9062 4.2375 4.2936 4.2952 3.7220 3.7231 3.7253 4.1008 4.4816 3-(3_4_5-Trimethoxyphenyl)propionate 3.7455 3.6695 3.2491 3.8488 3.3951 3.6198 3.5001 3.6192 3.5273 3.7628 3.7722 3.7227 3.5394 3.7554 4.1546 3.4162 4.3831 3.9701 4.4564 3.7428 3.7813 3.6620 3.6593 3.3206 3.6407 3.6669 3.3482 3.2756 3.4627 3.2280 3.2900 3.3009 3.5350 3.9413 3.4295 3.1900 3.2815 3.3741 3.5550 4.3190 3.2346 3.4196 3.1463 3.4249 3.5015 3.8070 4.1492 4.0787 3.6663 3.4366 3.3528 4.0038 3.4336 3.3740 3.5864 3.2766 3.4959 3.6033 3.7499 3_3-Dimethylglutarate 4.6966 4.9725 4.3486 4.4863 4.7041 4.6639 4.5348 4.6968 4.2681 4.2049 4.5013 4.6038 4.5061 4.6993 4.8686 4.7348 5.1959 4.8918 4.2655 4.5234 4.7618 4.4933 4.3905 4.0392 4.6014 4.2351 3.4072 4.7245 3.5482 4.0627 4.1150 3.3448 4.0248 4.0053 4.1861 3.9898 4.0842 3.9257 3.8784 5.0615 4.0642 3.9697 3.4514 3.5453 3.7534 3.5192 3.8942 4.6720 3.6727 3.7744 4.0061 4.3266 4.5200 3.7221 3.5258 2.9604 4.2404 4.2196 4.4471 3_4_5-Trimethoxycinnamate 3,4,5-Trimethoxycinnamic acid 3.7442 3.7307 3.4369 3.8235 3.7435 3.5223 3.5614 3.5128 3.9033 4.1881 3.3604 3.5701 3.7329 3.5756 3.4074 3.7176 4.6157 3.3315 4.6462 3.4648 3.5774 3.4293 3.9963 3.3408 3.8728 3.8948 3.4123 3.6121 3.7357 3.5443 3.3973 3.3515 3.6094 3.7423 3.7899 3.5063 3.7370 3.6280 3.4119 4.4655 3.5361 3.5318 3.2152 3.5754 3.7043 3.7809 4.2493 4.4568 3.7150 3.9049 3.4652 4.2118 3.6981 3.4422 3.9600 3.4382 4.0019 3.5446 3.9184 3_4-Dihydroxybenzoate Protocatechuic acid 3.6814 4.8221 3.6527 3.8578 3.5854 3.7736 3.6754 3.9701 3.7369 4.1530 4.0293 3.9694 3.4675 3.3459 3.4835 3.6289 4.3821 4.2723 4.4203 3.7658 3.8724 3.4860 3.6454 3.1193 3.7780 3.5843 3.1717 3.4046 3.3873 3.2868 3.4009 3.6954 3.2897 3.4084 3.6370 3.3343 3.3240 3.1687 3.4390 4.4534 3.3820 3.2592 3.2575 3.2013 3.2532 3.0722 4.1519 3.9322 3.2388 3.6039 3.4454 3.7663 3.6096 2.9019 3.7323 2.8571 3.6600 3.4704 3.7951 3_4-Dihydroxyphenylacetate 3,4-Dihydroxybenzeneacetic acid 3.5471 5.5818 3.5162 3.4913 3.7975 3.6640 3.4562 3.6972 3.5862 4.0307 3.7474 3.7353 3.6602 3.6220 3.3786 3.7689 4.2242 3.8778 4.2945 3.4644 3.6168 3.5306 3.7942 3.0576 3.7802 3.2812 3.2149 3.7119 3.0415 3.4640 3.3450 3.0757 3.1415 3.2575 3.6054 3.0538 3.4865 3.0335 3.1993 4.2024 3.2026 3.3442 2.9854 3.0974 3.1829 3.0683 3.9448 4.0031 3.1261 3.3590 3.0806 3.7585 3.4836 2.8584 3.8058 2.7986 3.6040 3.4300 3.5247 3_4-Dihydroxyphenylglycol 3,4-Dihydroxyphenylglycol 2.9686 3.2119 3.2549 2.9375 2.9036 3.0117 2.8363 3.0597 2.9523 3.7278 3.5732 3.3274 3.2996 2.7131 3.1067 3.1042 3.5924 3.1089 3.8452 3.1473 3.3304 2.7249 2.9189 3.1918 2.7951 3.1954 2.8622 2.4551 2.9032 2.2568 2.6792 2.8802 2.8273 3.1819 3.1320 2.4655 2.7841 2.5219 2.7247 3.7080 2.3544 2.6941 3.1072 2.9640 2.8616 2.8059 3.7105 3.1580 2.9506 3.0078 2.3577 3.0932 3.4320 2.4617 3.7854 2.7082 3.1442 2.4557 3.2854 3-(4-Hydroxyphenyl)pyruvate 4-Hydroxyphenylpyruvic acid 4.1503 4.8027 4.3701 6.0996 4.5489 4.3597 4.4616 4.6725 4.5302 4.5764 4.6299 4.8354 4.5623 4.3446 4.3248 4.2528 5.5773 4.9679 4.7820 4.5775 4.2558 4.4967 4.6261 4.0166 4.6534 4.4785 4.1012 4.0238 4.3658 4.0886 4.5932 4.4303 3.6409 4.5956 5.6991 4.5542 4.7948 4.5148 3.7997 5.9605 4.1004 4.1981 4.6992 4.0446 4.3554 4.5392 4.3891 5.5945 4.6302 4.6355 4.3439 5.0275 4.4055 4.6177 3.9191 4.0667 4.5920 4.5010 4.9465 3-Dehydroshikimate 3-Dehydroshikimate 4.6982 4.6887 4.0584 4.8339 4.2781 4.4513 3.9175 4.1616 4.5394 5.5321 3.9258 4.5750 4.0989 3.7687 3.5874 4.1231 5.0627 3.9795 4.8932 4.1562 4.8720 4.3137 4.5415 3.9352 4.1059 5.0079 4.2987 4.5069 4.1070 3.6895 3.9376 3.7921 4.6497 4.4161 4.4785 3.5802 4.2166 3.8984 4.0552 5.8622 3.7999 4.3451 3.8521 4.7617 3.9550 4.4143 4.8755 5.5043 4.7182 3.8386 4.2877 5.1503 4.0783 3.7045 4.3212 3.7544 4.6232 4.6569 4.6056 3-Hydroxyanthranilate 3-Hydroxyanthranilic acid 3.2788 3.5594 3.0515 3.2205 2.9297 3.1242 3.2559 3.2060 3.0430 3.9567 3.3720 3.3165 3.2773 3.0622 3.1762 3.1514 3.7049 3.9920 4.2483 3.3242 3.1155 3.1542 3.0388 2.8272 3.2715 3.3366 2.8704 3.2914 3.1361 2.8051 3.7133 3.2553 2.7560 3.1825 4.0544 3.2031 4.0153 2.6149 3.2294 4.0172 2.9575 3.0126 2.9212 2.9653 3.0119 2.8930 3.9729 3.3133 2.9600 3.1780 3.0338 3.4960 3.4505 2.8308 3.3576 2.6295 3.2621 2.8973 3.1592 3-Hydroxybenzaldehyde 3-Hydroxybenzaldehyde 3.3274 4.2481 3.6818 3.6144 3.9503 3.7857 3.6813 3.4964 3.6324 5.1739 3.6157 4.2509 3.5780 3.4164 3.3369 3.5714 4.2635 3.9745 4.5070 4.1348 3.9926 3.6033 3.6587 3.1721 3.6828 4.3924 3.3057 3.3841 3.4306 3.2043 3.3301 3.6492 3.4077 3.7100 4.0275 3.1306 3.3235 3.0939 3.3629 4.6534 3.2077 3.3192 3.2180 3.1857 3.1253 3.3194 4.2772 4.0406 3.2811 3.6556 3.2848 3.9719 3.9462 3.2596 3.7428 3.0188 3.7202 3.4126 3.6950 3-Hydroxybenzenemethanol 3-Hydroxybenzyl alcohol 3.0335 3.5230 3.1304 3.6930 3.4233 3.4762 3.0100 3.3503 3.4103 3.5829 3.6026 3.2071 3.0830 3.1361 2.8247 3.3843 4.2144 3.1560 3.1216 2.9444 2.8263 2.8496 3.5512 2.4031 3.5089 3.2700 2.1843 3.2488 2.6372 3.0567 3.2494 2.9901 2.5572 2.7450 3.4062 3.1069 2.9770 2.8949 3.1072 4.0951 3.2640 2.7573 2.3433 2.2179 2.8238 1.6453 2.3483 4.1582 2.0987 3.0392 3.2642 3.7349 3.4174 2.3257 2.4476 1.6243 3.5924 3.5032 3.6462 3-Hydroxydodecanoylcarnitine CAR 12:0;OH 4.6330 4.1437 3.9340 3.9725 3.7406 3.6701 3.6619 4.0916 4.3056 4.8773 4.3829 4.4624 4.1812 3.9584 4.4342 3.9815 3.6155 4.6743 4.5082 4.4093 4.4869 4.0465 3.3085 4.1772 4.2117 3.7433 4.1566 4.1114 4.2577 5.1930 4.3207 5.1044 4.2332 3.4818 4.2484 4.1211 3.8730 5.8616 4.5888 4.6549 4.3726 4.6088 3.7800 5.2457 4.7578 4.0240 4.1849 3.9360 4.6583 3.9722 4.1800 3.9080 4.0250 5.2864 5.0030 4.4774 4.2094 4.8248 4.7498 3-Hydroxyhexadecanoylcarnitine CAR 16:0;3OH 3.6776 3.6494 2.9168 3.1700 2.8229 2.9068 2.8532 2.9096 3.7246 4.0684 3.3364 3.9035 3.1170 3.3429 4.6195 3.2178 3.5065 3.5757 4.3011 4.1175 4.0446 3.9774 2.6768 3.7487 2.9925 3.2716 4.7769 3.0783 3.2264 3.4008 3.3289 4.1491 4.5238 3.5938 2.6042 2.9436 2.8421 4.5499 4.1498 3.8325 3.2979 3.5578 4.3838 5.5974 4.6824 4.1433 5.2256 3.1191 3.9252 3.0172 3.5508 2.9447 3.2570 4.7018 4.7418 5.1783 3.1896 3.1295 4.1879 3-Hydroxymethylglutarate 3-Hydroxymethylglutaric acid 5.1258 5.3736 4.6522 4.5386 4.2816 4.5281 4.4763 4.6238 4.2639 4.8137 4.7756 4.8139 4.4967 4.4629 5.1479 4.7983 4.7626 5.2062 5.1088 4.8552 5.4857 5.1694 4.2071 5.0183 4.3668 4.7671 4.8097 4.9875 4.7587 4.5635 4.5331 5.5626 4.6931 4.8915 4.7287 4.8981 4.6954 4.5355 4.7455 4.9377 4.3630 4.3176 4.2457 4.8040 4.6780 4.3838 5.6019 4.8103 4.9432 4.8460 4.3963 4.3367 4.4861 4.7313 5.2225 4.8142 4.1691 4.4256 5.2351 3-Hydroxyoctanoate 3-Hydroxyoctanoic acid 4.1371 5.2177 4.2667 4.7973 4.1563 4.4547 4.3321 4.9005 4.4375 3.6236 4.7974 5.3763 4.5864 4.3769 4.8181 4.6109 5.2285 4.7273 4.0451 5.7703 4.2831 4.5863 4.3341 4.0714 4.3419 4.3182 3.5502 4.5992 4.2399 4.5139 4.4567 4.2780 4.0782 4.3197 4.4219 4.3178 3.9702 5.0692 4.4653 5.2111 4.5141 4.5282 3.6286 4.4482 4.5697 4.2550 3.9744 4.9429 4.4789 4.3680 4.2982 4.5274 4.1856 5.1998 4.7438 4.1905 4.4498 4.3680 4.7061 3-Hydroxypyruvate Hydroxypyruvic acid 4.1281 4.2061 4.1488 3.9696 3.9773 4.0876 3.9479 4.0757 4.2338 4.3861 3.9944 4.0222 4.0171 3.8367 4.0596 4.0218 4.4625 3.9991 4.5593 3.9566 3.7864 3.8252 4.6179 4.0343 4.0645 4.4953 4.1989 4.1056 4.0461 3.9493 3.8566 3.7771 3.9395 4.2846 4.3071 4.1887 4.3351 4.0930 3.7368 4.3714 4.1703 4.0038 4.0665 4.2324 4.0810 3.8959 4.2657 4.2277 4.2095 4.3336 3.9289 4.2519 4.1107 3.9021 4.0314 3.8284 4.2485 3.7897 4.1748 3-Hydroxysebacate 3-Hydroxysebacic acid 4.8255 5.2632 3.8188 3.7519 4.4082 4.4631 3.7542 4.2316 3.7039 4.1782 4.0843 4.7115 4.0166 4.2332 5.2894 4.3538 4.3698 4.7641 3.7842 4.6530 4.5114 4.2888 3.9502 4.1352 3.8276 4.2365 3.2634 3.4625 2.9878 3.9232 3.4951 2.6797 3.4654 3.4000 3.6246 3.1507 3.5591 3.7945 3.1978 4.4004 3.4600 3.4669 3.0485 3.2505 3.0743 3.2637 3.3445 4.2929 3.4954 2.9701 3.6815 3.5238 3.7937 3.3747 3.0329 2.5823 3.2494 3.7046 3.8673 3-Methoxy-4-hydroxymandelate Vanillylmandelic acid 4.5153 5.7890 3.9817 3.8779 4.2251 4.5396 4.0323 4.7636 3.6413 5.1836 4.5222 4.7915 4.2912 4.2672 5.0400 4.6158 3.9895 5.1176 5.6093 4.5052 4.4817 4.6056 4.0471 4.4251 4.1220 3.7049 4.0954 3.5753 3.4575 3.3502 3.8616 4.4125 3.6300 4.0264 3.3880 3.3106 3.5859 3.4610 3.8129 4.2914 3.5191 3.5710 3.5273 3.5141 3.5509 3.8032 5.4978 4.0052 3.5706 3.5240 3.3937 3.4749 4.6349 3.5058 4.9614 3.4642 3.5190 3.6699 3.7137 3-Methoxytyrosine 3-Methoxytyrosine 3.3382 3.0146 3.1455 5.9436 3.3713 3.2946 3.0324 3.4100 3.5588 5.6816 3.7963 3.7062 3.3718 3.4447 3.1933 3.3542 3.8765 3.9068 3.7151 3.5373 3.7688 3.4444 3.3894 3.3829 3.3523 4.0215 3.8028 3.4361 3.4373 3.5884 5.6122 3.8802 3.5158 3.6940 3.4888 3.3305 3.5808 5.5283 4.0270 4.6656 3.1627 3.4679 3.7844 3.4696 3.6561 3.7040 3.7546 4.6246 3.8178 3.5254 3.5228 3.8252 3.2649 3.5158 3.3776 3.4569 3.5889 3.6404 3.6973 3-Methyl-2-oxovalerate 3-Methyl-2-oxovaleric acid 3.8831 3.9954 4.0686 6.0932 3.9409 4.0380 3.5767 4.2148 4.1351 3.8361 3.9609 3.9186 3.8634 3.7024 3.8332 3.7141 5.0534 3.9587 4.3708 3.8971 3.5727 4.2114 4.0301 3.4943 3.6142 4.9083 4.0571 3.6111 4.3727 3.9328 4.0185 4.0952 4.5561 4.3818 5.2531 4.1344 4.1148 3.7421 4.7787 6.6999 4.0909 4.2873 4.5437 3.8334 4.6055 4.9225 4.4149 6.0194 4.4344 4.4229 3.9696 5.0764 4.0845 3.7807 3.9866 3.8269 4.6325 4.8796 5.5335 3-Methyladenine 3-Methyladenine 4.6564 5.5703 4.1973 4.6340 4.2561 4.8045 4.5041 4.8515 4.5196 4.0646 4.6522 4.6727 4.1545 4.0675 4.5322 4.6130 4.8542 4.9206 4.8621 4.2138 4.2422 4.4264 4.8343 4.3004 4.4107 4.2768 4.0206 3.8845 4.0357 4.3634 4.2870 3.9644 4.2296 4.0933 4.3716 3.6781 4.2076 3.6401 4.4387 4.9613 4.0376 4.2561 4.0677 3.7437 3.8518 4.1852 4.8106 5.0448 4.3246 4.0887 3.9774 4.5723 4.8296 3.7923 4.1387 3.8237 4.5026 4.0104 4.1337 3-Methylglutarylcarnitine CAR DC5:0;3Me 3.7459 3.4909 3.6183 3.3829 3.9459 3.5838 3.8521 4.0360 3.1616 3.5455 3.5349 3.3303 3.0637 3.1918 3.7527 3.7196 3.7345 3.1430 4.3100 3.3010 3.2031 3.3980 3.4106 3.3059 3.8151 3.6056 2.9673 3.4202 3.3252 4.0387 2.8864 3.4709 3.1292 3.4985 3.0149 3.6657 3.6164 3.5825 3.5858 3.8527 3.4991 3.5102 3.4565 3.4612 3.4576 2.9768 5.0625 3.7538 3.0860 3.4962 5.0204 4.2572 3.3258 4.0956 3.5573 3.6491 3.6042 4.0737 3.5328 3-Methylhistamine 3-Methylhistamine 3.6603 3.1793 2.7308 3.6075 3.5218 3.2078 3.2521 3.6294 4.6115 3.2067 3.0602 3.5212 3.2919 3.1814 2.7962 3.2577 4.6989 3.3097 3.8573 3.4846 3.0188 2.9195 3.7324 3.1947 3.6540 3.9916 3.5474 2.6968 2.8807 3.2609 3.6629 3.4788 3.5472 3.3449 3.6542 2.8691 3.0277 3.7013 3.6924 3.2707 2.6412 3.5478 4.0947 3.7457 3.9444 3.6503 3.0327 3.4114 3.1222 4.3529 4.0453 3.6232 3.8505 3.4331 3.2614 2.9314 4.4470 4.0642 3.8256 3-Nitrotyrosine Nitrotyrosine 2.8397 3.0382 2.7569 2.9084 2.9894 2.7432 2.4304 2.5578 2.7777 3.7619 2.5556 2.5800 2.6494 2.4560 2.6517 2.8536 3.5236 2.6681 3.9185 2.8319 3.6080 2.7957 2.7720 2.6149 2.6264 2.9530 2.9622 2.9106 2.7018 2.6250 2.4905 2.8423 2.4491 2.7502 2.6536 2.5557 2.8785 2.6474 2.5234 3.4165 2.6010 2.6115 2.6174 2.6545 2.6121 2.6747 3.4362 3.5484 2.7658 3.0763 2.5198 3.1157 2.8117 2.3392 3.1584 2.3171 2.9860 2.6300 2.9991 3-Sulfinoalanine 3-Sulfino-alanine 4.2939 4.1702 4.1400 4.7358 4.0910 3.9919 3.9774 4.4580 4.7954 4.7732 4.3497 4.4017 4.1385 3.9444 4.2008 4.1981 4.8030 4.2220 4.7583 4.1022 3.8140 4.4504 4.1270 4.6855 4.2177 4.8996 4.6751 4.2798 4.7513 4.2644 4.1939 4.5435 4.0465 4.7253 5.3019 4.3428 4.6007 4.6017 4.1467 5.0840 4.3279 4.2723 4.4639 5.0335 4.4967 4.8245 4.6707 4.6805 5.3748 4.6960 4.2657 4.5733 4.1391 4.1771 4.0636 4.5418 4.6225 4.1756 4.5555 4-Acetamidobutanoate 4-Acetamidobutanoic acid 4.5130 4.9989 4.1133 4.4314 4.1822 4.6177 4.1372 4.5958 3.8941 3.9924 4.3793 4.5709 3.9467 4.1485 4.4209 4.6323 4.4770 5.0733 3.9059 4.4229 4.4547 4.3548 4.1586 4.0084 4.2547 3.9017 4.1777 3.8786 3.6475 3.5324 4.0949 3.4379 3.7452 4.0712 3.7171 3.4773 3.8230 3.7912 3.7979 4.8839 3.3035 3.8482 3.6536 3.9501 3.8992 3.9378 4.1608 4.5319 3.8848 3.9042 3.5784 3.9666 4.4781 3.7046 3.1949 3.8673 4.1847 3.7580 4.0703 4-Acetylbutyrate 5-Ketocaproic acid 3.7394 4.2860 3.6414 3.9391 3.7229 3.9893 3.7296 3.9172 3.7140 3.7965 3.7035 3.9451 3.7170 3.7192 3.8965 3.7910 4.4113 3.9827 3.8961 3.9631 3.2558 3.8214 3.7771 3.4550 3.6760 3.8617 3.3546 3.4482 3.3163 3.6110 3.3324 3.7232 3.4904 3.7205 3.5758 3.6441 3.4177 3.3631 3.4170 4.4799 3.5098 3.5293 3.3955 3.4122 3.3998 3.6953 3.5761 4.1729 3.4021 3.6679 3.6465 3.9548 4.1450 3.5178 3.3022 3.1016 3.9475 3.6555 3.8477 4-Coumarate cis-p-Coumaric acid 3.1483 3.4640 3.2318 4.4908 3.5966 3.4466 3.4706 3.3640 3.2920 3.8414 3.4002 3.5006 3.3919 3.5207 3.2687 3.5251 3.9875 3.4242 4.5518 3.4015 3.4789 3.1098 3.3842 2.8735 3.2195 3.2210 3.0586 3.2385 3.1718 2.9990 3.5892 3.2202 2.8956 3.2575 4.5252 3.1811 3.6986 3.0073 2.7061 4.3683 2.9750 3.0493 2.9289 2.8758 3.0401 3.1291 4.1480 3.7824 3.0722 3.2357 3.0736 3.3989 3.1980 3.0462 3.9046 2.8397 3.2686 3.2850 3.5672 4-Guanidinobutanoate 4-Guanidinobutanoic acid 3.7053 3.6416 3.7844 3.5410 3.4759 3.7877 3.6398 3.6370 3.6469 4.5075 3.9033 3.7865 3.5743 3.7111 3.2491 3.7528 3.9043 3.7761 3.8945 3.9346 3.8844 3.6153 3.8459 3.4483 3.8639 3.6348 3.9884 3.3388 3.9956 4.0848 3.0744 4.1144 4.0155 3.5077 3.4527 3.9259 3.8164 3.6495 4.0816 3.9676 3.6015 3.7917 3.5615 3.4668 4.0212 3.7370 4.4386 4.9347 3.3078 3.6285 4.2646 3.5082 3.7859 3.2780 3.8362 4.2104 4.1231 4.1762 4.0339 4-Hydroxybenzaldehyde 4-Hydroxybenzaldehyde 4.1223 4.7699 4.3455 6.0984 4.5359 4.3194 4.3188 4.6584 4.5078 4.5542 4.6195 4.8231 4.5430 4.3298 4.3003 4.2229 5.5666 4.9472 4.7576 4.5667 4.2269 4.4892 4.6016 3.9983 4.6354 4.4601 4.0932 3.9932 4.3550 4.0696 4.5803 4.4132 3.6106 4.5646 5.6975 4.5453 4.7868 4.4965 3.7847 5.9556 4.0794 4.1837 4.6936 4.0315 4.3477 4.5275 4.3625 5.5890 4.6213 4.6172 4.3275 5.0210 4.3917 4.6009 3.8879 4.0572 4.5694 4.4817 4.9369 4-Hydroxybenzoate 4-Hydroxybenzoic acid 3.9712 4.4410 3.9700 4.6667 4.2845 4.3638 4.6433 4.3195 4.2403 4.4066 4.2838 4.4076 4.2256 4.0854 4.2244 4.1958 4.8984 4.4071 4.3259 4.0544 3.8583 3.8858 4.3438 3.8595 4.2892 3.8844 3.3131 4.0173 3.5545 3.8710 4.3441 3.7366 3.7504 4.0665 4.9731 4.0251 4.2042 3.7523 3.6920 4.8132 3.9412 3.6874 3.7540 3.4691 3.5593 3.3371 3.9629 4.6418 3.4791 3.8875 3.7728 4.2161 4.1518 3.4199 3.6869 3.0521 4.1234 4.1045 4.3883 4-Hydroxyphenyl-2-propionate 3.6362 4.5726 4.2060 5.4062 4.7344 4.3900 4.1257 4.0216 4.0317 3.6746 4.1149 4.6615 4.1754 4.2774 3.8842 4.2536 4.8132 4.1329 4.0520 4.4704 4.6468 4.1839 4.0314 3.7796 4.5039 3.7225 3.2368 4.8179 4.2467 4.2456 4.5616 4.2771 3.5114 4.2262 5.2098 4.3370 4.4772 3.8117 3.4863 6.2936 4.0007 4.0228 3.2806 3.4024 3.7452 4.2557 3.9802 5.3501 4.3748 4.1358 3.9077 4.2343 4.2949 4.2951 3.7085 3.7239 3.7166 4.0998 4.4809 4-Hydroxyphenylglycine 4-Hydroxyphenylglycine 4.0177 4.2157 4.0582 3.2410 3.6652 3.8684 4.0444 3.4624 4.2060 3.7860 3.5805 3.6843 4.2690 4.0477 5.0077 4.1311 3.7653 3.9110 4.1789 3.9474 3.6924 3.6127 3.9129 4.6787 3.6257 3.8384 4.2145 4.7305 3.9804 4.1976 4.4637 4.0163 4.1110 3.9955 4.2383 4.5941 5.1267 4.6213 3.7947 3.9111 4.4899 4.1847 4.1579 4.3176 4.0373 3.8306 4.1482 3.8441 3.9944 4.3643 4.0169 3.7191 3.6645 4.6555 3.6351 4.1139 3.8307 3.6344 3.6236 4-Imidazoleacetate Imidazoleacetic acid 3.3119 3.1524 2.8158 3.1498 3.4126 3.4756 3.1547 3.4837 3.1627 3.1428 3.2864 3.2865 3.4227 3.5851 3.4896 3.3285 3.5206 3.3300 2.9556 3.5468 2.9825 3.0688 3.2553 3.4040 2.8294 3.3425 3.7786 2.8423 2.9955 2.9558 2.6854 3.1335 3.4931 3.0118 2.9609 2.7913 3.0151 2.7733 3.4958 3.4204 3.0155 3.1066 3.7284 2.8001 2.8570 2.7566 3.1791 3.3415 3.0590 3.2678 3.2594 3.2299 3.2494 2.8983 3.2269 3.0407 3.4828 3.0812 3.0852 4-Methoxybenzeneacetate 3.0066 3.0847 3.0044 3.2281 3.0864 3.1216 3.0739 2.8067 3.1794 3.8303 3.0883 3.0185 3.1827 3.1241 2.7637 3.0365 3.8801 2.8999 4.2436 3.1974 3.3355 2.9948 3.1652 2.8314 3.0225 3.1880 2.9268 2.8401 2.9765 2.8496 2.7680 3.4408 2.9135 3.5361 3.0758 2.8660 2.9042 2.7148 2.8418 4.0004 3.1531 2.9313 2.8881 2.6803 2.7168 2.9074 4.0449 3.6884 3.0386 3.0529 2.8976 3.7537 2.8464 2.9117 3.5491 2.6333 3.1573 2.9462 3.2582 4-Methylcatechol 4-Methylcatechol 2.8917 3.5101 2.5940 3.2627 2.9634 2.7338 2.5052 2.7314 2.8808 4.0816 3.1064 2.8630 2.6774 2.6382 2.8919 2.6567 3.7038 3.2553 4.8148 2.7083 3.6769 2.6711 2.8573 2.5121 2.7862 2.9867 2.7148 2.5248 2.5579 2.3713 2.7154 3.3302 2.6479 3.0345 3.1576 2.4998 2.8202 2.4636 2.4853 3.4770 2.4265 2.8172 2.7762 2.5910 2.7388 2.6673 4.5633 3.1920 2.6659 2.7391 2.4847 3.0182 2.7748 2.4946 4.1554 2.5948 2.7475 2.7547 2.9397 4-Pyridoxate 4-Pyridoxic acid 5.2067 6.1733 5.0056 4.7700 5.2460 5.7958 5.3250 5.6534 4.5572 4.6490 5.5026 5.2982 5.0838 4.8844 4.9533 5.6922 4.4594 6.1613 4.5091 5.0542 4.6969 5.9557 4.6239 4.8877 4.8848 4.3433 4.6163 4.1013 4.1549 3.9802 4.8327 3.8221 5.0078 4.8499 4.2582 4.0097 4.0448 4.3613 4.5415 5.1023 4.1732 4.3997 3.9972 3.6829 4.5241 4.1855 4.9302 4.5266 4.2113 4.1099 3.7493 4.3065 5.5212 3.9286 3.9494 3.7288 4.4026 4.8044 4.1997 5-Aminolevulinate 5-Amino-levulinic acid 3.7500 3.9620 4.0517 3.9369 3.6766 3.8654 3.9504 3.8075 3.8723 5.0010 3.8446 3.8280 3.7868 3.5895 3.7480 3.8431 4.3947 3.6681 5.2274 3.9084 4.0674 3.8075 4.0849 3.8090 3.8769 4.0881 3.9724 3.7152 3.9887 3.5942 3.9587 3.6943 3.6788 4.0959 4.1652 3.8140 3.9485 3.6060 3.7432 4.6402 3.7429 3.5750 3.7057 3.9431 3.7332 3.8065 5.3329 4.5753 4.0549 4.1137 3.8702 4.2755 3.9182 3.7564 4.1608 3.8943 4.0500 3.6876 4.0865 5-Aminopentanoate 5-Aminopentanoic acid 6.1563 6.0885 6.1553 6.1125 5.9121 5.9932 5.8936 6.0585 6.1131 7.3177 6.3463 6.1899 6.1077 5.9678 6.0200 6.0973 6.1190 6.4563 6.1014 6.0057 6.8629 6.0960 5.9716 6.3025 6.1157 6.1520 6.1812 5.4479 6.6893 6.4394 5.9157 6.1517 6.0856 6.1646 6.1646 6.4985 6.2611 6.4843 6.3942 6.5442 6.2658 6.0757 6.2412 6.0816 6.2354 6.1588 6.1866 6.2371 6.0977 5.8454 6.0197 6.1704 6.1186 6.1836 6.1617 6.3711 6.4974 6.1368 6.2778 5-Deoxyadenosine 3.3720 3.2923 2.9171 3.3875 3.0864 3.0766 3.2200 3.3189 3.2158 3.3034 3.4302 3.1718 3.1729 3.0011 3.0065 3.1853 3.5819 3.3573 3.1659 3.3147 3.1487 3.5156 3.2270 3.1074 3.1795 3.8636 3.6262 2.8404 3.3069 3.0956 3.1163 3.2313 3.7329 3.8912 3.1236 2.8903 3.0397 3.4258 3.5007 3.6164 3.0335 3.4880 3.2238 3.7430 3.4037 3.8847 3.5553 3.5725 3.7628 3.4539 3.1591 3.3818 3.2655 3.5306 3.4943 3.8919 3.3123 2.9360 3.2270 5-Hydroxylysine 5-Hydroxylysine 3.3670 3.7494 3.0648 3.0397 3.3214 3.2662 3.1321 3.2115 3.0417 3.5327 3.0151 3.2165 3.3645 3.0302 3.8441 3.3442 3.4946 3.0816 3.7188 3.1240 3.0150 3.2505 3.3886 3.2458 3.5212 2.9117 3.2220 3.2390 2.9771 3.0218 3.3108 2.8666 2.9025 3.1012 2.8519 2.8027 3.0971 3.2012 2.7460 3.6690 2.7462 2.9521 3.0456 3.1009 2.9454 3.0737 3.2468 3.3827 2.9484 3.1869 2.8782 3.1258 3.0835 2.9109 3.2029 2.8916 3.2833 2.9559 2.8750 5-Hydroxytryptophan 5-Hydroxy-tryptophan 4.1425 4.6860 3.7365 4.4597 4.1856 4.2273 4.1550 4.5868 4.2230 3.8016 4.4653 4.5116 4.3152 4.1790 4.4640 4.3972 4.9048 4.8216 3.9095 4.4627 3.9360 4.3094 4.1405 4.4442 4.1013 4.3716 4.6181 4.4345 4.1367 4.3874 4.5862 4.1177 4.2446 4.3324 4.4687 4.4649 5.8796 4.6207 4.2372 5.1103 4.2646 4.1127 4.5031 4.1338 4.2066 4.5196 3.8497 4.4515 4.2011 4.3914 4.4605 4.7661 4.1266 4.4992 3.5842 4.5790 4.5125 4.5132 4.6485 5-Methoxytryptophan 5-Methoxytryptophan 3.6537 3.4025 3.0133 3.0228 2.9957 2.9585 2.9141 3.0831 2.9927 3.5194 2.8573 2.9870 2.7142 2.8468 2.8260 2.9102 3.5510 2.8939 3.8194 3.4800 3.5761 3.2705 3.0746 3.4007 2.9584 4.3880 4.4633 2.7127 2.9805 2.7632 2.7959 3.2523 3.6313 3.7840 3.0204 2.7592 2.7585 3.3441 3.2629 3.7281 2.6163 3.3200 3.3741 4.1703 3.7067 3.7689 3.5752 3.1966 4.3337 3.2170 2.7345 3.0006 2.7871 3.2348 3.1567 4.1553 2.8596 2.8048 2.7210 5-Methylcytosine 5-Methylcytosine 4.0291 4.9750 3.2071 3.9057 3.9744 4.0252 4.0892 4.0609 3.7827 3.9779 4.2091 4.0338 3.5139 3.7868 3.6843 4.0981 4.2203 4.1891 4.5907 3.9338 3.6130 3.9466 3.9767 3.5551 3.6565 3.9133 3.5736 3.4295 3.5275 4.2468 3.3940 3.1939 4.0448 3.6912 3.5899 2.7700 3.2279 3.0967 3.8048 4.6144 3.0416 3.3697 3.0161 3.3004 3.1554 3.7153 4.3918 4.0221 3.4483 3.6474 3.6856 3.6026 4.6086 3.2762 3.5058 3.4484 3.7156 3.5250 3.6526 5-Valerolactone 5-Valerolactone 2.6872 2.5247 2.7374 3.1525 2.7417 2.7796 2.6809 2.7110 2.9675 3.0779 2.6547 2.5056 2.7136 2.5492 2.5122 2.4117 4.0144 2.4487 3.8135 2.6643 2.9330 2.6157 3.0644 2.6145 2.8967 2.9896 2.9384 2.7526 2.5243 2.5038 2.5714 2.6025 2.5548 2.8278 2.9650 2.5136 2.8864 2.6175 2.6622 3.6372 2.4198 2.4284 2.8625 2.7040 2.4136 2.6204 3.6053 3.5517 2.5560 2.6647 2.5431 3.0593 2.8955 2.3786 3.4502 2.4349 3.1541 2.9567 3.0090 6-Carboxyhexanoate Pimelic acid 4.6962 4.9729 4.3538 4.4852 4.7041 4.6619 4.5363 4.6971 4.2683 4.2114 4.5098 4.6046 4.5127 4.6991 4.8689 4.7381 5.1947 4.8962 4.2820 4.5216 4.7615 4.4923 4.3870 4.0446 4.6016 4.2399 3.4188 4.7242 3.5556 4.0602 4.1219 3.3501 4.0269 4.0120 4.2060 3.9917 4.0959 3.9268 3.8958 5.0611 4.0669 3.9711 3.4597 3.5483 3.7450 3.5290 3.9305 4.6685 3.7020 3.7856 4.0318 4.3384 4.5247 3.7294 3.5592 2.9722 4.2209 4.2204 4.4539 6-Hydroxydopamine 6-Hydroxydopamine 3.4159 3.9314 2.9953 3.4120 3.1898 3.2770 3.0879 3.6153 3.3182 3.8024 3.1494 3.4718 3.1201 2.9672 3.0555 3.5131 3.7684 3.7261 3.3409 3.0944 3.4510 3.1187 3.2757 3.2994 3.2256 3.8712 3.3408 3.0371 3.0588 3.2516 3.2327 3.2462 3.0833 3.9788 2.9340 3.1697 3.1697 3.1055 3.5028 3.8059 3.0515 3.0424 3.1016 3.0231 3.1035 2.9263 3.2968 3.4964 3.1136 3.0951 3.1480 3.4227 3.6139 3.1131 3.1180 3.2412 3.2856 2.9765 3.2892 6-Hydroxynicotinate 6-Hydroxynicotinic acid 3.5193 3.5758 2.9735 3.4311 3.0717 3.1710 3.1273 3.5833 3.3146 3.3792 3.5766 3.1974 3.1603 2.9830 2.8596 3.4477 3.4094 3.8576 2.9846 3.1856 3.2652 3.1264 2.9782 2.9175 3.2409 2.9733 3.0291 3.1910 2.9516 3.4925 3.1959 3.1751 3.0984 3.0813 2.9943 3.2065 3.3493 3.1630 3.4333 3.6256 3.1762 3.0107 3.3610 3.0916 3.2110 2.7833 3.1355 3.4886 3.0343 3.2006 3.1151 3.0731 3.1745 2.9980 2.9640 2.7202 3.1113 2.9911 2.9906 6-Phosphogluconate 6-Phosphogluconic acid 4.3410 4.0923 4.1529 4.4355 4.6954 4.2683 4.0993 4.5022 4.6902 5.0076 4.3201 4.2617 4.2666 4.1714 3.6332 4.2079 4.7794 4.4026 5.5423 3.8787 4.1614 4.0962 4.4554 3.8479 4.5658 4.8682 5.6732 5.3921 5.2944 5.4072 4.7395 4.5096 4.7293 4.2927 4.7425 6.1048 6.7886 5.8758 3.9942 4.4160 5.1794 4.7699 4.4208 5.1394 5.0369 4.4982 5.2340 5.8124 4.3790 5.1505 5.3983 5.4015 4.8114 5.4464 5.1113 5.2790 5.3733 5.0334 4.8131 6-Phosphonogluconolactone 3.7788 3.6513 3.4929 4.2291 4.0367 3.7553 3.5550 3.9228 4.1600 4.3016 3.7823 3.6995 3.6566 3.5580 3.0260 3.6489 4.5640 3.7498 4.9864 3.4119 4.1232 3.5991 3.9500 3.4594 3.9512 4.3351 4.9000 4.7028 4.5989 4.6878 4.1355 3.9737 4.0654 3.9229 4.1888 5.3357 6.0200 5.1090 3.5540 4.3239 4.4774 4.2497 3.6912 4.5064 4.4369 3.8722 4.7162 5.2950 3.9071 4.5425 4.7400 4.8451 4.2303 4.7245 4.8206 4.5518 4.7785 4.4964 4.3571 7alpha-Hydroxy-3-oxo-4-cholestenoate 7alpha-Hydroxy-3-oxo-4-cholestenoic acid 3.0681 2.6944 2.2134 4.5090 2.2974 2.3493 2.8575 2.9284 3.4858 2.9620 2.4681 3.4050 2.2142 2.3297 3.1584 2.6556 4.5808 2.4845 3.3750 3.2109 2.7938 3.6730 2.4523 3.7547 2.2479 4.7294 4.7239 2.3274 3.3905 1.9358 3.5316 3.2472 4.5459 4.2540 3.3317 2.8287 3.8495 3.3642 4.1400 6.2470 2.2540 3.4562 4.9929 4.4259 3.9488 4.8147 3.4948 3.6160 5.9501 3.5300 3.0219 3.6057 2.4114 2.9129 2.4605 4.9182 4.5222 2.8530 3.3803 7-Hydroxyoctanoate 7-Hydroxyoctanoic acid 3.4635 3.9355 3.4137 4.0599 3.4814 3.4407 3.4692 3.4539 3.9750 5.0705 3.5300 3.5095 3.7220 3.5203 3.4933 3.3484 4.3665 3.6277 4.0486 3.6079 3.5137 3.4530 3.7666 3.2794 3.9027 3.4932 3.2459 4.5867 3.5956 4.5173 3.6373 3.6058 3.4664 3.6244 3.7144 4.2417 3.9913 4.9322 3.6716 4.4000 3.6748 4.0209 3.6132 3.7864 3.9126 3.3136 3.6147 4.1917 3.8292 3.8393 4.0418 4.1283 3.3548 4.2448 3.7056 3.7177 3.6818 4.2478 4.1400 9-Decenoylcarnitine CAR 10:1(9) 4.7201 4.5623 4.3955 5.1858 4.4963 3.4262 4.3736 4.6072 4.3509 5.3391 4.6481 4.0813 4.3278 4.5104 4.4689 4.2480 4.7199 4.9302 4.8885 4.1272 4.5624 4.1299 4.0756 3.9408 4.8160 4.3642 3.9815 4.4802 4.3684 5.9323 5.0012 5.3106 4.4121 4.3857 4.5678 4.4113 4.5664 5.1755 4.6971 5.5383 4.5054 4.9672 3.6870 4.8241 4.7875 4.5977 4.2494 5.0382 4.9300 3.9082 4.4385 4.7393 4.6530 4.4555 4.5471 4.0859 4.3161 5.0150 5.0053 Acetoacetate Acetoacetic acid 4.3016 4.3255 4.3140 4.6473 4.5240 4.4244 4.3987 4.2253 4.6407 4.3442 4.1705 4.2610 4.0921 4.0972 3.9298 4.3430 5.0734 4.0173 4.2489 4.0662 4.6447 4.0892 4.5958 3.9757 4.3580 4.6481 4.3502 4.3046 4.4149 4.3159 4.0767 4.4144 4.3585 4.6035 4.5555 4.3548 4.3128 4.3911 4.1899 5.0195 4.1452 4.3371 3.9875 4.4546 4.2925 4.2864 4.1731 5.0737 4.5991 4.6272 4.3022 4.9987 4.5353 4.2196 3.9800 4.4841 4.7572 4.3594 4.6402 Acetoin Acetoin 3.8864 3.7097 3.8271 4.1697 3.7669 3.8012 3.7398 3.9842 4.0708 3.7131 3.8630 3.9592 4.0465 3.9749 3.6628 3.9897 4.6238 3.8638 4.0899 4.0125 4.3010 3.9801 3.8509 3.5873 3.7952 4.4820 4.1452 4.4321 4.4899 4.2937 3.5558 4.2674 4.1383 4.1747 4.1283 4.2389 3.9442 4.3376 4.0372 4.9466 4.1731 3.6962 3.9248 4.1130 4.2695 4.4426 4.1705 4.3319 4.0080 4.3800 4.0144 3.9288 3.7845 3.8621 3.7378 4.0746 4.0763 3.8162 4.2832 Acetylcarnitine CAR 2:0 7.0633 6.7284 6.8091 7.0102 6.8158 6.8556 6.7806 6.8752 7.0501 7.2641 6.9580 6.8244 6.6562 6.7524 6.5106 6.7429 6.6816 6.7865 6.9818 6.8144 7.0057 6.7725 6.7912 6.3352 6.9439 7.3247 7.0171 7.1931 7.1418 7.1039 6.9400 7.2272 7.1402 6.8895 6.9503 7.1563 6.7967 7.4749 7.1960 6.9671 6.9570 7.2172 6.8582 7.2182 7.1959 6.8036 6.9744 6.9001 7.0949 7.0593 7.0964 6.9613 6.8196 7.0405 6.9757 7.2537 7.1007 7.2110 7.2895 Adenine Adenine 5.5977 5.3830 5.7697 5.4569 5.7459 5.7796 5.8475 5.5815 5.6249 5.6453 5.7383 5.7976 5.7061 5.8357 4.8719 5.8600 5.2729 5.7266 5.6933 5.5917 5.7444 5.7209 5.7594 4.6476 5.8468 5.8061 5.5143 5.6849 5.6218 5.5996 5.7049 5.5120 5.1715 5.4252 5.4414 5.5667 5.9132 5.6329 5.4068 5.3304 5.5954 5.6440 5.5297 5.5533 5.6121 5.7008 5.3601 5.6547 5.5239 5.8241 5.9088 5.5703 5.6716 5.6848 5.6076 5.4676 5.5851 5.9456 5.7351 Adenosine Adenosine 6.1391 5.3470 6.4784 6.6798 6.3411 6.6416 6.3206 6.2886 6.1393 6.5501 6.6355 5.9598 6.3854 6.5908 7.4422 6.5088 6.6797 6.5354 6.2911 6.6942 5.5006 6.5825 6.3456 6.9966 6.4751 6.7551 6.3286 4.7867 6.5967 6.8273 5.1954 6.7834 6.0294 5.4940 7.0398 5.0165 4.8079 6.2242 7.4847 5.5666 6.3537 5.6225 6.4419 6.7030 6.6977 7.0295 5.6643 7.0167 7.0174 6.4676 6.5999 6.7049 6.6202 6.1375 6.0581 5.9370 6.3761 6.5459 6.7869 Adenosine monophosphate AMP 6.6316 6.6638 6.6669 6.6623 6.8758 6.8353 6.7534 6.7105 6.6888 6.8725 7.0023 7.1907 6.8204 6.8949 5.5501 6.8397 6.0095 6.9951 6.8925 6.8299 6.6016 7.0449 6.7715 5.6161 6.9459 7.2087 7.1603 6.6282 6.6386 6.8390 6.7877 6.6936 6.3572 6.6105 6.4626 6.9653 6.5341 6.9748 6.5929 6.4073 6.8065 6.9404 7.1694 6.9814 6.7919 7.0218 6.7009 6.6497 6.8836 7.0324 7.3573 6.7100 6.8951 6.8170 6.7156 6.8231 6.9278 7.1693 6.9290 Adipate Adipic acid 5.1004 5.0328 4.8134 4.7719 5.1730 4.9199 4.8769 4.9643 4.5866 4.5584 4.7149 5.0780 5.0628 5.0563 5.3191 5.0892 5.4768 5.1211 4.6026 4.9974 5.1827 5.0182 4.7358 4.4027 5.0114 4.6155 3.9547 5.6140 4.1705 4.8217 4.3559 4.2029 4.1883 4.5220 4.5382 4.4254 4.4794 4.1378 4.1631 5.3663 4.4724 4.3567 4.2104 4.2574 4.3292 4.2203 4.3434 5.0816 3.8057 4.4399 4.4375 4.7066 4.7592 4.1722 3.7444 3.6088 4.7488 4.4790 4.7418 ADP-glucose ADP-glucose 3.6365 3.7289 3.3373 3.4389 4.1106 3.8025 3.7390 4.0305 3.4638 3.9638 3.9048 4.1112 3.7951 3.6564 3.2367 3.9162 3.8408 3.9410 4.2327 3.6292 3.5570 2.8384 3.6193 2.7152 2.7347 3.6327 3.4200 3.0341 3.2281 3.2243 3.4613 3.8500 3.4964 3.3960 3.3233 2.9683 3.3817 3.2751 3.2391 3.8984 3.3272 3.4390 4.5576 3.1243 3.3037 3.5454 4.0290 3.7004 2.7737 3.4363 2.6986 3.6235 4.0686 3.4483 4.7767 3.2038 3.4727 2.7520 3.8338 Agmatine sulfate Agmatine 2.3959 2.6724 2.2895 2.7117 2.6756 2.7954 2.6191 2.5931 2.7277 2.7143 2.3226 2.2236 2.2966 2.3008 3.3833 2.5665 3.3172 2.5413 2.2140 2.4100 2.0574 2.2392 2.9831 3.0042 2.6214 2.3905 2.7363 2.5086 2.5644 2.5619 2.4492 2.6047 2.5866 2.3558 2.5563 2.3053 2.5124 2.7903 2.4096 2.9947 2.7386 2.4859 2.6497 2.6352 2.5740 2.3817 2.3170 2.9108 2.3833 2.5086 2.5741 2.5332 2.4459 2.4795 2.4235 2.4735 2.9713 2.5133 2.2386 Aicar AICAR 4.2002 4.3727 4.1970 4.9069 3.9300 4.2155 4.2077 4.3662 4.3658 4.5087 4.4409 4.3444 4.0694 4.2077 4.3200 4.3680 4.4037 4.3584 4.1135 4.2762 4.5753 4.2784 4.2306 4.3390 4.0558 4.3756 3.8497 3.9423 4.1474 3.7195 4.1773 4.1721 4.5183 4.6370 4.3649 4.7729 3.9894 3.9153 4.5651 5.2458 3.7230 4.2508 3.8957 4.1594 4.1048 4.3584 4.0887 5.0293 4.5422 4.1993 4.1419 4.2582 4.1971 3.9472 3.8222 4.2714 4.0893 4.2742 4.7795 Alanine Alanine 4.9809 4.9638 4.8693 4.6323 4.9827 4.7207 4.9293 4.8772 5.2412 4.8178 4.8237 4.8190 4.8826 4.6282 5.4747 4.7913 5.3682 4.7306 4.7923 4.9151 4.4824 4.7362 5.0893 5.2898 4.8695 4.9820 5.5088 5.0766 4.9454 4.8459 4.7163 4.6004 4.6089 5.0410 4.7714 4.5652 5.1434 5.0357 4.8976 5.0217 4.5463 4.8838 5.3213 5.0551 4.9445 4.8849 4.3030 5.1562 4.7319 5.1350 5.0009 5.4169 4.8909 4.8278 4.7196 4.8432 5.4435 4.8965 4.9329 Allantoin Allantoin 3.2017 3.6989 3.0285 4.0991 3.2787 3.1980 3.2400 3.6580 3.7877 3.7779 3.5540 3.6055 3.1682 3.0506 2.9683 3.4307 5.3081 3.4581 4.1711 3.4486 3.2846 3.7141 3.6034 3.3713 3.4356 4.0773 3.6616 3.1032 3.2914 2.6570 3.2953 2.9030 3.7922 4.1068 3.4058 3.0724 3.3832 2.8401 3.5454 5.5845 2.7444 3.1732 3.7503 3.6453 3.5704 3.9815 3.9345 4.3048 3.6583 3.9534 2.9801 5.1739 3.4700 3.0577 3.8774 3.5423 4.4054 3.1962 3.6649 alpha-Ketoisovalerate Ketoisovaleric acid 4.4790 4.3915 4.0684 5.6419 4.2095 4.1964 4.0329 4.2663 4.3862 4.4635 4.1488 4.2240 4.1033 3.9508 4.0515 4.1566 4.9732 4.1961 4.8463 4.0545 4.3755 4.2766 4.3417 3.7157 4.2106 5.2597 4.6029 4.5147 4.4199 3.8507 4.2554 3.8932 4.6256 4.9282 4.9009 4.0319 4.3009 3.8977 4.8430 6.4061 3.7936 4.4508 4.8334 4.3829 4.6428 5.1941 5.2483 5.5012 4.6728 4.6714 4.1405 4.8162 4.1132 3.9736 4.3570 4.2305 4.6759 4.4356 4.9463 Aminoadipate Aminoadipic acid 4.7932 4.5189 4.7068 4.3583 4.4453 4.6221 4.6511 4.8015 5.4857 5.0463 4.6886 4.8673 4.9681 4.5817 4.4125 4.6025 5.0800 4.8261 4.4540 4.8635 4.7078 4.8846 4.8431 4.9093 4.8914 5.1131 5.6829 4.6615 5.9569 5.0739 4.6458 5.9147 5.3000 5.1256 4.6147 4.7619 4.7344 5.6563 5.6195 4.7690 5.2637 4.6103 5.5813 6.0324 5.7420 5.4387 4.0364 5.1247 4.8534 5.2230 5.5899 4.5878 5.3038 5.0198 4.4602 4.7611 5.0704 5.1175 5.6491 Anserine Anserine 3.6656 3.3373 3.9877 3.1591 4.7057 3.8716 4.1443 3.6220 3.7201 3.2282 3.8962 4.4141 3.7158 4.1128 3.0836 3.7454 3.7506 3.6229 3.4603 3.8827 3.1790 3.9304 4.6931 3.5932 3.5861 2.7729 3.1561 2.6198 3.0478 3.9334 3.1685 3.6345 3.3118 2.9961 4.2496 2.8017 3.0308 3.0692 3.1362 3.4882 2.5283 2.9785 3.1395 2.9640 3.1172 3.2864 3.2770 3.4469 2.9388 2.8920 3.2167 3.6413 3.8635 3.1170 3.0950 3.0970 3.7301 3.1634 3.2775 Arabitol Arabitol 3.8345 3.7151 3.6907 3.6273 3.7205 3.5645 3.6206 3.8121 3.4369 3.9499 3.6105 3.7149 3.5954 3.5611 3.5264 3.6335 3.8636 3.8776 4.4479 3.4447 3.9287 3.4026 3.5407 3.5437 3.8545 3.4954 3.4376 3.4650 3.4303 3.4374 3.4739 3.3973 3.2289 3.4440 3.7062 3.5648 3.7250 3.1612 3.0109 3.8527 3.6255 3.3997 3.4004 3.2093 3.1911 3.2675 3.7264 3.7526 3.3282 3.5489 3.1951 3.6149 3.5653 3.3637 3.5084 3.2206 3.4487 3.1627 3.3126 Arginine Arginine 5.2350 5.3798 5.2242 5.3513 5.7112 5.6313 5.4032 5.5963 5.5174 4.6288 4.9827 5.0818 5.1888 5.0335 6.4447 5.1829 6.1211 5.1584 5.1245 5.1030 4.7978 4.9687 5.9569 6.0351 5.3575 5.0838 5.6847 5.2342 5.2996 5.5231 5.3001 5.2694 5.4730 4.9539 5.4119 5.0014 5.2591 5.4947 5.2396 5.5831 5.8014 5.3170 5.7212 5.5166 5.5216 5.2738 5.1169 5.4670 5.2136 5.3696 5.4689 5.4835 5.3583 5.2224 5.3514 5.2254 5.9655 5.2490 5.1604 Argininosuccinate Argininosuccinic acid 2.9988 2.8010 2.6812 2.9884 2.6614 2.6556 2.6686 2.8557 3.6246 2.9228 2.6564 2.7352 2.5058 2.5470 3.1715 2.6541 4.1103 2.6887 2.5049 2.5547 2.4719 2.5637 3.2984 3.3811 2.7848 2.9260 3.3117 2.5720 2.4310 3.1735 2.3988 3.2476 2.9418 3.1747 2.3784 2.5193 2.7713 3.2213 2.6988 3.0889 2.9219 2.9576 3.3519 2.8061 3.0981 2.6301 2.4134 3.3930 2.4086 2.6739 3.5031 3.0390 2.5491 3.3716 2.9920 2.6241 3.0141 3.1990 2.9831 Ascorbate Vitamin C 3.9305 4.3085 4.0420 3.8860 3.8147 3.9719 3.5085 3.9806 3.8278 5.6436 4.2824 4.0820 4.1229 3.6576 3.7274 4.0118 4.1414 4.3713 5.2110 4.0725 4.0614 3.8603 3.5926 3.9391 3.7092 3.9123 3.7962 3.9648 3.8235 3.8143 3.6896 3.7974 3.3677 3.7890 3.9833 3.9202 3.7201 3.4384 3.7129 4.7556 3.5921 3.5687 3.3560 3.7611 3.8485 3.5513 5.0597 4.1358 3.7712 3.8211 3.5885 3.8180 4.1324 3.7665 4.0800 3.4899 3.6697 3.7341 4.1280 Asparagine Asparagine 4.1576 4.5346 4.5449 4.8989 4.8122 4.5407 4.5478 4.5539 4.7692 5.0072 4.3870 4.4150 4.5753 4.2928 5.4564 4.6293 5.4877 4.2928 5.2587 4.5025 4.4182 4.4617 5.0102 5.1827 4.6557 4.6748 4.6819 4.4778 4.7144 4.4612 4.7698 4.1179 4.6083 4.8393 4.6442 4.4250 4.6092 4.6392 4.3175 5.0655 4.5901 4.4583 4.7683 4.5825 4.5578 4.7024 4.9529 5.1898 4.7668 4.8122 4.6796 5.1508 4.6687 4.5906 4.7158 4.6084 5.1224 4.4578 4.7296 Aspartate Aspartic acid 5.7852 5.7522 5.6156 5.0838 5.7488 5.4198 5.6859 5.5986 6.0719 5.3475 5.5767 5.5028 5.5989 5.4407 6.2700 5.5302 5.7711 5.4277 5.2378 5.6351 5.3258 5.4252 5.6986 6.0470 5.6293 5.6671 6.2680 5.8708 5.6984 5.5051 5.4422 5.4656 5.1032 5.6769 5.5909 5.2433 5.9259 5.8876 5.5615 5.4936 5.0603 5.5969 6.0081 5.8481 5.7059 5.5934 4.6323 5.5702 5.4798 5.8507 5.7852 6.1746 5.5570 5.4812 4.9686 5.6185 6.2372 5.5261 5.4915 Azelate Azelaic acid 5.1562 4.8045 4.8050 5.2135 4.6703 4.8812 5.2153 5.2892 4.8078 4.7337 5.1040 4.8417 4.9685 4.7761 5.1492 4.8268 5.7541 4.8829 4.2298 4.7416 4.8673 4.6497 5.0271 5.1160 4.8448 4.6554 3.4729 4.5718 4.7781 5.0022 4.5585 4.5467 4.3350 5.1364 4.9852 4.7140 4.9234 4.6979 4.1193 5.7897 4.8265 5.0613 3.4710 4.1564 4.3543 4.3142 3.8821 5.4181 4.7454 4.7610 4.7662 5.0153 5.0132 4.5566 4.4893 3.8333 4.4604 4.7924 4.9945 Benzaldehyde Benzaldehyde 2.7878 2.9625 1.9457 2.8423 2.4424 2.5729 2.1923 2.4647 3.0792 3.1005 2.4766 2.8147 2.0662 2.1065 2.6306 2.5758 2.9127 2.5435 3.7666 2.5828 2.4658 2.5473 2.3129 2.5155 2.2709 3.2413 2.8160 2.7020 2.4021 2.6150 2.1153 2.5790 2.9977 3.2169 2.5283 2.6624 2.3578 2.3143 2.9026 3.3413 2.0798 2.4173 2.6958 2.5911 2.5424 2.5825 3.7763 3.1722 2.9314 2.9961 2.7490 2.7778 2.5126 2.1103 3.0490 2.5111 3.2212 2.2145 2.7501 Benzoate Benzoic acid 4.4736 4.7289 4.3997 4.3429 4.2887 5.6980 4.1733 4.5267 4.3162 4.2520 4.4299 4.3945 4.1546 4.1534 4.2439 4.4043 6.0204 4.5647 4.3430 4.3390 3.9608 4.2595 5.6654 4.0431 4.3661 4.6054 3.8805 4.0482 4.2048 4.4880 3.9953 3.7665 4.4744 4.4645 4.4029 4.3010 4.1214 4.1591 4.2094 5.0466 4.1699 4.3403 4.0065 3.9676 4.0530 4.6525 3.7730 4.6724 4.2522 4.5099 4.8787 4.9153 4.4117 3.9379 3.6515 3.4986 4.6198 4.1730 4.5140 Benzylamine Benzylamine 3.8861 3.8495 3.6651 4.2644 3.9240 3.9981 3.8859 3.9476 4.1403 3.9281 3.9337 3.9260 3.6658 3.6178 3.5488 4.0516 4.6037 3.7348 4.0313 3.7783 3.8529 3.8601 4.1538 3.7212 3.9757 4.2128 3.7446 3.9105 4.0232 3.9013 3.7538 3.8497 4.0517 3.7774 3.9600 3.6851 3.8454 3.8064 3.9993 4.8219 3.7561 3.8581 3.7322 3.6924 3.7574 3.8980 3.7854 4.7249 4.0227 4.1588 3.9490 4.2887 3.9837 3.7609 3.8445 3.8568 4.2733 4.0868 4.2168 Betaine Betaine 6.7043 6.6869 6.7300 6.6718 6.6434 6.5348 6.4663 6.7422 6.8743 7.9251 6.8345 6.7748 6.7155 6.4639 6.2694 6.6954 6.7027 6.9388 6.7332 6.5805 7.3067 6.6093 6.7646 6.7989 6.9085 6.9072 6.9200 6.0773 7.2128 7.0892 6.4297 6.7462 6.4879 6.8340 6.6321 7.1259 6.9456 7.2412 6.8640 6.9302 6.7437 6.6597 6.8637 6.7362 6.8316 6.6768 6.6740 6.7704 6.5018 6.4366 6.6600 6.8439 6.7662 6.8938 6.7065 6.9506 7.1628 6.8030 6.9715 Betaine aldehyde Betaine aldehyde 4.3345 4.2524 4.5910 4.3345 4.5307 4.2425 4.2678 4.3995 4.1234 4.3566 4.1670 4.2108 4.3735 4.4274 4.3280 4.3932 4.5864 4.2684 4.0865 4.3298 3.7171 4.4896 4.4277 4.3025 4.5442 3.9334 4.4113 4.7282 4.7053 4.7456 4.2617 4.7606 4.2147 4.3349 4.1975 4.7520 4.9016 4.6719 4.1667 4.5179 4.3414 4.6756 4.5457 4.1589 4.5410 4.2835 4.3265 4.2690 4.2369 4.4646 4.5787 4.5227 4.1878 4.4925 4.2630 4.7441 4.6576 4.5481 4.3893 Biliverdin Biliverdin 3.5587 3.0717 2.9262 3.0574 2.5412 2.9499 2.7129 3.2730 3.0091 3.7282 2.8627 2.7330 2.7437 3.1343 3.5259 3.1397 4.1670 3.0110 4.3297 3.0280 3.4195 3.2298 3.4265 4.1765 2.7401 4.5773 4.8336 3.3037 4.1052 2.7663 2.6824 3.1106 4.4949 4.3149 2.9156 2.6615 2.7454 3.0161 5.0987 4.0563 2.7741 3.5832 4.4949 4.3689 4.1860 4.6719 4.0811 3.4743 4.5657 4.0615 2.8867 3.1016 2.8555 3.2547 3.5793 4.9276 4.0044 3.3227 3.5159 Biotin Biotin 3.2251 3.6469 3.1023 3.5295 3.2309 3.3191 3.1431 2.7963 3.3443 2.5892 3.7338 3.4548 3.1789 3.1878 3.6381 3.3692 3.1515 3.6618 3.8863 3.3736 3.7544 3.2302 2.5488 3.9538 3.1772 3.7238 2.6619 3.4462 3.2502 3.2448 3.0397 2.1903 3.5051 3.4958 3.2187 3.2663 2.3573 3.2215 3.2249 4.2624 3.1788 2.8100 2.5432 2.6919 3.1341 3.3203 3.3330 3.6010 3.6207 3.4162 3.3368 3.6033 3.3456 2.4109 4.2520 2.7545 3.6140 1.8354 3.6087 Bis(2-ethylhexyl)phthalate Bis(2-ethylhexyl)phthalate 3.9344 3.9826 3.7735 3.2391 4.2675 4.3389 3.9880 4.1280 4.1102 4.3884 4.0319 4.0033 3.8495 3.8051 3.8099 4.0118 4.8282 3.9179 4.1939 3.8664 4.0183 3.9029 4.5572 3.9092 4.4087 4.0427 3.7827 3.8785 3.9498 3.8469 4.1946 3.5960 4.1212 3.3151 4.2594 3.7897 3.8116 4.0953 3.8078 4.6957 3.7865 3.9869 3.8464 4.0435 4.0567 3.8680 4.3923 4.6803 3.9610 4.0846 3.9789 4.3993 4.0631 4.1800 4.1187 3.8399 4.4746 4.1378 4.2924 Butanoate Butyric acid 4.6156 4.9639 4.6230 4.4580 4.9591 4.6206 4.3785 4.6950 4.1979 4.1868 4.2806 4.7351 4.6321 4.4856 4.9479 4.7015 4.6497 4.7755 4.7809 4.7301 4.7334 4.7554 4.4203 4.5509 4.4861 4.3936 4.2581 4.2939 3.8410 4.3695 4.1901 4.6085 4.4064 4.1747 4.2471 4.2352 3.9275 4.2126 4.2589 5.1360 4.1815 4.1480 3.7911 4.4415 4.4280 4.1860 4.7895 4.6098 4.4473 4.0347 4.3306 4.3340 4.3859 3.9331 4.0634 3.8272 4.1522 3.9827 4.4505 Caffeate Caffeic acid 3.7670 4.2478 3.9598 3.8067 4.2626 4.2432 3.7635 3.8610 3.7903 5.5372 4.5219 4.0576 3.2254 3.9488 3.9902 3.8563 3.0644 4.2407 5.2491 3.9829 4.6694 3.8703 3.1433 4.1041 3.5551 3.6131 2.2083 3.4291 3.1337 3.2353 3.2034 3.3684 3.3504 3.6205 3.7082 3.2533 2.5443 3.0783 3.5151 4.3092 3.3598 2.3164 2.2617 2.0541 2.7647 2.2806 4.6914 4.0495 3.4463 3.5267 3.0938 3.5692 4.1204 1.8801 4.4752 1.8147 3.3296 2.6200 3.8048 Caffeine Caffeine 4.1784 3.8539 3.3080 5.6987 5.7401 5.2300 4.6391 4.2566 5.2791 4.1887 5.5174 5.4319 3.2596 5.2333 4.2330 5.4035 5.2144 4.6335 3.4611 4.8811 5.4571 4.7968 4.6736 2.2231 4.8228 2.8535 3.5417 3.7385 3.1921 5.2214 5.0716 5.9011 4.9154 4.2036 5.1474 3.8890 4.8763 3.2495 5.6215 6.7368 3.3466 3.7410 4.8666 3.7693 5.1667 3.8208 2.9972 6.3785 2.1620 4.5658 4.4914 4.4503 3.9738 4.0141 3.3948 3.4979 4.7958 5.3683 5.2193 Carnitine Carnitine 6.7848 6.4445 6.9747 6.8120 7.0162 6.5706 6.7917 6.8294 6.4341 7.0458 6.6520 6.6741 6.8318 6.8495 6.7808 6.7546 6.9781 6.7180 6.5336 6.6561 6.3172 6.7723 6.8572 6.6743 7.0071 6.4810 6.9187 7.2883 7.1757 7.2020 6.7535 7.2205 6.6790 7.0280 6.6518 7.2510 7.4492 7.1883 6.7942 6.9254 6.7955 7.1831 7.0052 6.7058 6.9972 6.7718 6.7817 6.6168 6.6847 7.0068 7.1165 6.9832 6.5552 6.9863 6.9051 7.2279 7.0894 7.0933 6.8216 Carnitine (12:0) CAR 12:0 5.4284 5.2702 4.2786 4.4286 4.1233 4.0993 4.3351 4.5981 5.1394 5.5986 4.8966 4.3383 4.4374 4.6656 5.4710 4.5601 4.4072 5.2298 5.3688 5.1173 5.9254 5.0804 3.7342 4.4895 4.3953 4.2544 4.8659 4.3669 4.7946 6.1213 4.8681 5.3875 5.0897 4.8407 4.8666 4.6214 4.0279 5.6115 5.1672 5.3951 4.5761 5.0027 4.2118 5.8720 5.4874 5.1737 5.5813 4.7361 5.3877 4.3870 4.6534 4.4800 4.6417 5.4192 5.5343 4.6781 4.5725 5.2794 5.2341 Carnitine (14:0) CAR 14:0 4.5158 4.6926 3.8081 3.7759 3.5481 3.7806 3.9241 3.4670 4.7989 4.8151 4.3332 4.8100 3.8536 4.1928 5.4092 4.1937 4.2863 4.5037 5.0166 4.7911 5.3479 5.0567 3.1997 4.4175 3.7992 4.2113 5.4911 3.7922 4.4442 4.7426 4.2708 4.6017 5.5861 4.9662 4.0441 3.9550 3.6123 5.0360 5.5388 4.2853 4.0518 4.3820 5.0434 6.1043 5.7628 5.5539 6.1711 4.0212 5.2748 4.1277 4.6326 3.9474 4.1527 5.2446 5.1033 5.5316 4.2493 4.1219 5.0668 Carnitine (16:0) CAR 16:0 4.3450 4.7022 4.2261 5.0925 3.5092 4.2516 4.3919 3.9863 5.0091 5.8665 4.3747 5.8410 4.2247 4.3054 5.2946 4.2023 4.9829 4.7950 5.7426 5.4791 5.3420 5.4795 3.8433 4.9338 4.2486 4.8701 6.0742 4.4352 4.9856 3.9092 5.0352 5.5118 6.1583 5.5256 4.1171 4.4716 4.0180 5.2147 5.7703 4.6337 4.5039 4.0958 5.7616 6.7491 6.4233 6.3165 7.0629 4.2654 6.1136 5.1215 5.6617 4.4590 4.2837 6.0453 5.8523 6.4845 4.6110 4.6750 5.6299 Carnitine (18:1) CAR 18:1 5.2078 4.9313 4.6354 4.7389 3.8987 4.0399 4.5647 3.9330 6.0527 5.8627 5.0063 5.4166 4.3804 4.7721 6.5556 4.6467 5.2392 5.3927 5.5946 5.3618 6.5008 6.2612 3.8151 5.6797 4.1265 5.9184 6.7099 4.2169 5.8361 4.0582 5.1327 6.0647 7.1494 6.3682 4.6104 4.3142 4.1826 5.3955 6.8433 5.0233 4.8445 5.5739 6.2863 7.4875 6.9191 6.9123 7.3594 4.6062 6.6384 5.3401 5.7910 4.9231 4.4141 6.2262 5.9291 7.0425 5.0177 4.7900 6.0582 Carnitine (3:0) CAR 3:0 6.1454 5.6929 5.9167 5.1795 6.1118 5.6221 5.9254 6.1358 4.8921 6.8806 5.9101 5.4963 5.9434 6.1111 5.6610 5.6948 5.3628 5.7144 5.6524 5.7689 6.5338 5.6379 5.8336 5.0906 6.1274 5.1916 5.6861 5.9065 5.5518 6.0040 5.6236 5.8118 5.3305 4.9195 5.9457 6.2984 5.8155 5.9153 5.1999 5.4003 5.8532 5.8946 5.5555 5.5653 5.7454 5.5489 6.2781 4.9448 5.0072 5.1402 5.5718 4.9100 5.6808 6.1639 6.4686 6.7430 5.7330 6.2540 5.4034 Carnitine (4:0) CAR 4:0 6.5827 6.7751 6.7074 6.4420 6.5692 6.6028 6.6071 6.4652 6.7560 6.9937 6.8027 6.7099 6.6518 6.5938 6.1998 6.6297 5.7050 6.7941 6.6494 6.6586 6.6935 6.8378 6.6787 5.8679 6.7331 6.4490 6.3761 6.7065 5.9672 6.8196 6.6771 6.6019 6.1432 6.2210 6.5203 6.7587 6.5033 6.7581 6.5130 6.3026 6.5788 6.5358 6.1414 6.4985 6.5350 5.8864 6.5198 6.0950 6.3218 6.3614 6.6936 6.2771 6.5969 6.2837 6.3547 5.7910 6.5506 6.8216 6.8751 Carnitine (6:0) CAR 6:0 5.4778 5.6667 5.8409 5.7065 5.6728 5.6539 5.4720 5.4836 5.7275 6.5915 5.8004 5.6166 5.8391 5.6475 5.4471 5.4127 4.8828 5.9324 5.5215 5.7268 5.7900 5.0655 5.3947 4.6825 6.0191 4.4343 4.0515 6.0303 4.5649 6.2902 6.0380 5.7609 4.3805 4.5582 5.7015 6.0461 5.7369 5.8215 5.2533 5.0483 5.7182 5.1794 3.8989 4.8138 4.7991 4.4262 4.7476 5.4877 4.7872 4.3464 5.0501 4.7174 5.5594 5.6425 5.4359 4.0461 4.5862 6.1640 5.8803 Carnitine (8:0) CAR 8:0 4.9102 5.2931 4.4743 5.3248 4.4187 4.4763 4.3459 4.9085 5.1366 5.9233 5.1304 4.5843 4.4337 4.2954 4.2706 4.6172 4.4250 5.3749 5.0663 5.1798 5.1491 4.1709 4.2164 4.0658 4.7874 4.3229 3.7532 5.6726 4.4641 5.8931 5.0758 5.2286 4.1306 4.4018 5.0426 5.5791 5.3217 4.9450 5.0166 5.1725 4.6861 4.5131 3.3193 4.7511 4.6172 4.4492 4.2315 4.9987 4.8985 4.1525 4.4627 4.7024 4.5535 5.2882 4.9984 3.7635 4.2880 5.3157 5.2099 Carnitine (glutaryl) 5.1104 6.0476 5.3101 4.8251 5.1379 5.2190 5.1401 5.2552 4.5582 4.2432 5.1842 5.4539 5.2653 5.6382 5.1680 5.5728 5.2867 5.3899 4.7707 5.2232 5.2728 5.7333 5.3067 4.2986 5.1983 4.3093 4.5551 4.2039 4.8405 5.4370 4.1989 5.5910 4.8679 4.5279 4.0434 4.5325 4.2276 4.0269 4.3932 5.0026 4.4485 4.5033 4.6074 4.4565 4.8147 4.5782 4.9980 4.9391 4.1869 4.6135 5.0122 4.3277 5.5560 4.3971 4.7389 4.4053 4.1287 4.9307 4.8585 Carnosine Carnosine 3.8330 3.7202 4.0329 3.7485 4.2181 4.0074 3.8180 4.0686 4.5748 3.4890 3.8769 3.9985 3.8345 3.8158 4.9486 3.7792 3.8857 3.1788 3.4927 3.9993 3.1588 3.6922 4.7483 5.4789 4.1650 3.0798 3.3324 3.3368 3.2533 3.4694 3.6441 2.8824 3.5162 3.4169 3.9139 3.1516 3.6000 3.5081 2.8902 3.9593 3.0420 3.5584 3.3815 3.3115 3.1694 3.8389 3.5089 3.9294 3.6290 3.1487 3.5129 4.1574 4.0681 3.0891 3.2827 3.2340 3.6423 3.1325 3.2405 CDP-ethanolamine CDP-Ethanolamine 5.6997 6.0835 5.7721 4.9476 5.7426 5.7119 5.5512 5.6597 5.8728 4.3007 5.3414 5.4798 5.7227 5.7139 5.1558 5.4870 5.6245 5.7427 4.6407 5.3842 5.4207 5.4279 6.0377 5.9669 5.6944 5.2949 5.7393 6.3357 5.7204 5.8230 5.9186 5.5738 5.2166 5.3920 5.9501 5.9498 5.8749 5.8521 5.1100 4.5916 5.7436 5.8006 5.8014 5.9255 5.6653 5.4947 4.5704 5.5421 5.4777 5.9169 5.8350 5.4201 5.6871 5.7856 4.4573 6.3523 5.3625 5.6352 5.2724 Cholate Cholic acid 2.4321 2.3953 3.2517 3.7565 2.3688 3.5922 3.0531 3.3945 4.5077 3.1168 2.9096 2.9686 2.5998 3.7994 2.8284 2.9755 4.4722 3.1011 2.9628 3.3062 4.7341 3.5521 3.2512 3.4295 2.6467 3.2371 1.9868 1.4420 3.6434 2.5541 2.5116 2.0357 4.2023 3.7659 4.2589 2.4501 4.0952 2.8699 3.3315 5.6285 1.9956 2.4821 3.0260 2.6110 3.0094 4.3583 2.9421 4.9570 3.5354 2.5127 2.9490 3.4839 2.6325 2.3252 2.4677 2.5416 3.3001 3.4464 3.6342 cis-4-Hydroxyproline cis-4-Hydroxyproline 3.6207 3.7861 3.9419 3.9258 3.6307 3.7819 3.8320 3.6931 3.8326 4.1188 3.7120 3.6932 3.6753 3.4632 3.6103 3.6922 4.4292 3.4680 4.1161 3.7920 3.7545 3.6715 4.0152 3.7797 3.8119 3.9622 3.8645 3.5723 3.8757 3.5015 3.8381 3.0075 3.5838 3.9822 4.0686 3.6181 3.7308 3.4602 3.5923 4.5537 3.5990 3.4339 3.6465 3.7700 3.6137 3.6936 3.7372 4.4767 3.9237 4.0133 3.7368 4.2034 3.8098 3.5951 3.5767 3.8390 3.9727 3.6834 4.0085 cis-Aconitate cis-Aconitic acid 4.7894 5.2244 4.4475 4.5382 4.0726 4.4769 4.2804 4.4434 4.4627 4.8442 4.7064 4.6657 4.3374 4.3306 4.5370 4.4535 4.2904 5.4476 5.3791 4.5247 5.0600 4.6696 4.1100 4.5227 4.2102 5.0845 5.1305 4.4531 5.0838 4.9109 4.4109 6.0009 4.9072 5.1734 4.9024 4.7598 4.3433 4.8683 4.9638 5.0276 4.5053 4.8421 4.5516 4.5505 4.8860 4.8917 5.7615 4.8276 4.8031 5.0622 4.5671 4.7368 4.5737 4.8423 4.7807 4.8602 4.5668 4.7298 4.9060 Citicoline CDP-choline 4.2464 4.4219 4.0958 4.2720 4.5434 4.1123 4.0053 4.4851 4.5332 4.5463 3.9630 3.9619 4.1285 4.0221 3.9580 4.1228 4.3397 4.2661 4.2543 3.9152 4.0203 3.7230 4.6180 4.8339 4.2664 3.5786 4.4091 4.9686 4.5863 4.0401 4.7513 3.8220 4.4046 4.0637 4.5160 4.7701 4.7391 4.6294 4.1174 4.0096 4.5608 4.6033 4.3096 4.2541 4.3277 4.0819 4.7731 4.2118 4.5907 4.3693 4.5332 4.5235 4.4024 4.4910 4.1746 4.4187 4.2102 4.4703 4.0870 Citramalate Citramalic acid 5.0808 6.2629 5.3668 4.5369 5.0626 5.1527 5.4297 5.1975 4.4348 4.5309 5.1242 5.4878 5.1690 4.8658 5.3138 5.6912 4.7857 5.4244 5.8550 5.1622 4.8791 5.5876 4.5116 5.2414 4.9173 4.5155 4.6944 4.5643 4.5371 4.1509 4.3780 3.8510 4.4528 5.0685 4.3622 4.2601 4.5515 4.3335 4.3187 5.2688 4.0773 4.2820 4.2972 4.4495 4.5401 4.5298 6.0213 5.2697 5.0133 4.4893 4.1657 4.4476 5.4816 4.1071 4.1251 4.2979 4.3405 4.2843 4.2859 Citrate Citric acid 7.1244 7.0698 6.3791 7.2447 6.4847 6.4145 5.9684 6.9377 7.0291 7.0924 6.9041 6.8183 6.6818 6.3353 7.0111 6.4315 6.9801 7.2009 7.9696 6.7237 7.0318 6.7633 6.1758 6.9164 6.5207 7.3553 7.5063 6.7858 7.1664 7.1858 6.8957 7.5291 7.2175 7.3196 7.3031 7.2010 6.9372 7.3515 7.3199 7.8534 6.7289 7.2506 7.3751 7.2525 7.3307 7.4333 7.9960 7.3547 7.1719 7.4560 7.0407 7.0292 6.5306 7.2427 7.3729 7.2497 7.0471 7.0897 7.2648 Citrulline Citrulline 3.7153 3.5135 3.7823 4.1336 3.5561 4.1494 3.6267 3.7295 4.3410 3.9977 3.1715 3.3910 3.4752 3.3668 3.3271 3.6446 4.7237 3.5219 4.2617 3.3943 3.4084 3.6092 4.1510 3.6152 3.4175 4.1735 4.6046 3.5786 4.0685 4.1932 3.6464 4.1866 4.3125 3.8324 4.4145 3.9723 3.9215 4.3088 3.9667 4.8550 4.1053 4.2217 4.2349 4.0813 4.0938 4.2243 4.1438 4.6031 4.0659 4.2074 4.3252 4.3433 3.8721 3.7522 4.1739 4.0203 4.4588 4.0841 4.2462 Cortexolone 11-Deoxycortisol 3.5694 3.3164 2.6707 3.0486 2.8249 3.1781 2.9348 3.1633 3.0150 4.2975 3.2690 3.1280 2.8953 2.8365 2.8279 3.3858 4.2432 3.0514 3.2373 3.4846 3.0355 3.3029 2.9545 3.3307 2.9175 3.2774 2.4624 3.4397 2.7514 2.6181 3.0456 2.7939 3.5235 3.2582 2.6284 2.7519 3.0088 3.2659 3.3695 3.8960 2.8358 2.8603 2.0622 2.6517 3.3902 3.4146 3.2464 3.1640 3.2590 3.0545 2.8404 3.3988 2.8650 3.0041 3.0111 2.7668 2.6360 3.1357 3.6215 Cortisone Cortisone 3.4199 3.7698 4.0079 2.7671 3.2214 3.3536 3.4145 3.5529 2.9919 3.4729 3.5850 4.0799 3.5426 3.6119 3.4965 3.6149 3.6457 3.7100 3.9083 3.5503 3.0579 3.5378 3.4615 3.2650 3.6625 2.9679 2.8991 2.6513 3.5459 3.1653 2.6824 2.9129 2.9670 2.9134 2.5225 2.8783 2.4639 2.9632 2.9752 3.5055 2.7556 3.0113 2.4854 3.0782 3.1029 2.9148 3.5612 3.4631 3.0558 3.0643 3.1461 2.8262 3.0777 3.0913 3.1698 2.8953 3.0168 3.0895 3.1069 Creatine Creatine 6.8107 6.9155 6.7598 6.9507 6.6899 6.8644 6.8187 6.9186 7.0079 6.8575 6.9135 6.8163 6.8890 6.9549 6.8091 6.7565 7.2006 7.0404 6.8270 6.8525 6.6850 6.6942 6.7775 6.7631 6.6141 7.3103 6.7175 6.9198 7.2807 6.6890 6.9850 6.8881 7.2491 6.7060 7.4060 7.1497 7.2877 6.6207 6.8323 6.8757 6.8928 7.0912 6.6854 7.2431 6.8700 6.8961 7.1398 7.7145 7.5938 6.7303 6.8646 7.0387 6.7337 7.0037 6.3456 6.9257 6.7515 6.5431 6.7841 Creatinine Creatinine 7.0169 7.2225 6.3571 6.6154 6.4852 6.8466 6.4204 7.0521 6.5414 6.2798 6.6365 6.6290 6.3291 6.4660 6.5304 6.7364 7.0212 6.9339 6.8505 6.4169 6.4001 6.4755 6.5917 6.5193 6.4425 6.4783 6.4575 6.4801 6.4366 6.1313 6.5001 6.0904 6.5668 6.3362 6.6882 6.4911 6.8381 6.0383 6.3404 6.9458 6.2392 6.4659 6.0567 6.5639 6.1842 6.2060 6.8535 7.1075 6.9335 6.1515 6.2576 6.4106 6.9373 6.2827 6.2403 6.1494 6.1448 6.0876 6.2315 Cyclic ADP-ribose Cyclic ADP-ribose 6.5518 6.4933 6.4506 5.7039 6.3751 6.2680 6.4496 6.5370 5.9437 5.2514 6.5482 6.5216 6.6463 6.4807 5.8951 6.7983 5.4225 6.5761 5.0831 6.4808 5.8339 6.4968 6.2384 6.5065 6.4988 5.5346 6.3583 6.0973 6.8633 6.2951 5.9011 6.0228 5.1926 5.8166 5.4910 6.4925 6.2033 6.0748 6.5397 5.5138 6.5525 6.1461 6.2830 6.1102 6.3012 6.3481 5.2448 5.9930 6.4743 6.5037 6.7448 5.7532 6.5544 6.5497 5.4008 6.2781 6.2791 6.3286 5.8187 Cyclic AMP 3',5' cyclic AMP 3.8358 4.3267 4.1837 4.6676 4.5339 4.6497 4.3782 4.6339 4.4725 4.0886 4.5769 4.5610 4.7789 4.3501 3.6579 4.3162 4.3394 4.9017 4.5169 4.2626 4.0139 4.6893 4.3299 3.2987 4.7176 5.1877 4.8194 4.4399 4.5957 4.4064 4.6528 4.9836 3.9517 4.5321 5.3458 4.8807 5.1179 4.9744 4.4628 4.6432 4.4238 4.2428 4.4201 4.9049 4.7052 4.8065 4.2905 4.1996 5.0055 4.4308 4.4802 4.8457 4.3671 4.4039 3.9217 4.5100 4.4935 4.4067 4.3940 Cystathionine Cystathionine 4.8221 4.0592 3.9263 5.4403 4.5724 4.4063 4.5205 4.2157 5.1650 3.7293 3.9678 5.0703 4.4252 4.2963 4.5688 4.7803 5.8965 4.3330 4.0198 3.7526 3.8169 4.6672 5.4747 3.5906 4.9193 5.9500 5.3926 3.4903 4.9309 4.6934 4.0422 4.8143 5.6066 5.8137 3.7456 4.4759 4.7399 4.2168 5.7271 4.5434 4.9581 5.8115 5.1736 5.3638 5.7824 5.5331 4.2421 5.0655 4.5381 5.5938 5.0822 5.8970 4.8932 4.7054 4.3306 4.5124 5.6562 5.1299 5.9171 Cysteine Cysteine 2.7094 3.6435 3.6212 2.9465 3.3980 3.5916 3.7706 3.7496 2.8671 3.8613 3.4456 3.7871 3.8749 3.6396 4.0514 3.7344 3.6563 3.2514 4.1808 3.6349 3.2897 3.6671 3.3707 3.8338 2.9853 2.7760 3.0198 3.1481 2.1248 3.6949 2.8353 3.1219 3.5406 2.6912 3.2377 3.1334 2.7835 3.0474 3.4462 4.1367 3.5884 2.7672 3.0888 3.6469 3.1384 2.6522 3.7828 3.1495 3.0733 3.1529 2.9793 3.0365 3.4285 2.8862 3.6825 2.8032 2.9089 3.0780 3.3011 Cystine Cystine 3.7974 4.6092 4.6402 4.2698 4.4508 4.6344 4.8665 4.9255 3.5658 4.3651 4.3927 4.8862 5.0086 4.8032 5.2396 4.8292 4.6960 4.1929 4.4133 4.6736 3.5695 4.7879 4.4035 5.0443 4.1047 3.7498 3.7516 3.8566 2.9771 4.6667 3.6132 3.4970 4.5264 3.6316 4.1026 4.2218 3.2301 3.8030 4.4652 5.0702 4.5234 3.5425 3.9196 4.7016 3.8449 3.3156 3.9472 4.4034 4.0432 3.5722 3.8463 4.0318 4.2660 3.6408 4.0472 3.3481 4.0218 4.0160 4.1918 Cytidine Cytidine 5.4503 6.3183 6.0910 5.2478 6.0337 6.0086 5.9193 5.9743 5.9738 6.9189 5.9061 5.8708 5.9849 5.8646 5.5331 6.0102 6.0812 5.9052 5.3041 5.6461 7.0417 5.9937 6.0370 5.7313 6.0924 6.1067 6.1343 6.5790 6.6749 6.2088 5.5698 5.9162 6.0847 5.5715 6.3382 6.1209 5.7851 6.1918 5.6245 5.6501 6.4428 5.9066 6.2782 6.1816 6.1011 6.0866 5.6606 5.6629 6.1796 6.3382 6.5345 6.3251 5.9888 6.6771 4.7772 6.3155 6.9069 6.2869 5.9841 Cytidine cyclic phosphate 4.0593 3.9373 3.8402 4.7288 3.9957 3.8313 3.9217 3.8180 4.3908 5.1873 3.6566 3.8384 3.7986 3.7540 3.7821 3.8730 4.3547 3.9586 4.9899 3.8918 4.1873 3.8510 3.8451 3.6030 3.7835 4.1502 3.9957 4.1434 4.1175 3.6591 3.9685 4.1406 3.9188 4.3870 4.3565 4.0465 3.9713 3.8355 3.7771 4.6840 3.7313 3.8752 3.7645 3.8155 3.7787 3.8110 5.2838 4.6809 4.6952 4.0399 3.9089 4.1089 4.2288 3.8010 5.4816 3.8917 3.9860 3.9250 4.0031 Cytidine diphosphate CDP 4.3163 3.6601 4.3051 3.8558 4.0132 4.0040 3.9167 3.8563 3.7350 4.0459 3.5378 3.9730 3.8969 4.2393 4.0390 4.0428 3.7328 4.0978 4.3336 4.0141 3.4659 4.1696 3.8375 4.9062 3.5358 3.7243 3.7085 3.2848 3.2256 3.6682 3.1852 3.2183 3.3072 3.5117 3.9155 3.4579 3.5598 3.1344 3.4394 4.0420 2.9553 3.2396 4.2792 3.7156 3.2347 3.7407 3.8061 4.1661 3.2676 3.5616 3.1340 3.6012 3.6305 3.2174 3.6604 3.3249 3.8793 3.3018 3.4937 Cytidine monophosphate CMP 5.7075 5.2513 5.4196 5.9731 5.5795 5.4135 5.5011 5.6316 5.7266 4.6372 5.6162 5.6391 5.6503 5.4523 5.1938 5.5065 5.5941 5.4837 4.7141 5.3179 5.5734 5.4566 5.5935 5.5216 5.6604 6.0330 6.0133 5.6417 6.2358 5.6084 5.7883 5.8263 5.9885 5.7330 5.6667 5.8904 5.7850 5.4176 6.0224 5.5128 5.5150 5.7716 6.1279 6.0676 5.7278 6.0229 5.5031 5.8956 6.1179 5.7323 6.0296 5.8014 5.4939 5.8204 5.2564 5.9503 5.8400 5.9740 5.7596 Cytosine Cytosine 4.8872 5.2042 4.6866 4.5611 4.8599 4.9028 4.7350 4.7465 5.1104 4.1393 4.4811 4.4737 4.6136 4.7123 4.4597 4.7593 4.6727 4.7652 4.8813 4.4968 4.5139 4.5143 5.0948 4.8531 4.6759 4.3044 4.7906 5.1363 4.9460 4.6931 5.0071 4.4226 4.6473 4.6619 4.9837 4.9181 4.8794 5.0081 4.4809 4.2904 4.9894 5.1693 4.5593 4.6477 4.7181 4.4813 4.8319 4.8465 4.9393 4.9299 4.9987 4.7688 4.8701 4.7067 4.4767 4.9397 4.8630 4.9318 4.8359 Decadienoylcarnitine CAR 10:2 3.7801 4.0849 3.6191 3.9776 3.6938 3.3579 3.6312 3.7972 3.5828 4.5222 3.8223 3.3279 3.5822 3.4728 3.5798 3.4279 3.6779 4.0834 3.7247 3.3046 3.6502 3.3213 3.4142 2.9204 3.4494 3.2657 2.8945 3.6005 3.4443 4.9396 3.5019 4.6081 3.3022 3.4307 3.4783 3.3652 3.5446 4.3113 3.3261 4.3614 3.5661 3.9795 2.5977 3.9911 4.0757 3.2649 3.0979 4.0862 3.3633 3.0232 3.9201 3.8913 3.6024 3.5666 3.7129 3.2002 3.1768 4.0547 4.2449 Decanoylcarnitine CAR 10:0 5.1160 4.9438 4.4005 5.1605 4.4174 4.6015 4.9393 4.9537 4.9818 5.8201 5.1839 4.8158 4.7094 4.5511 4.8518 4.4532 4.6986 5.4040 5.6720 4.9281 5.5193 4.7864 4.1943 4.2116 5.0523 4.4721 4.4303 5.0966 4.7537 6.1525 5.3842 5.3239 4.7010 4.6227 5.1258 5.2420 4.8496 5.4204 5.1906 5.8609 4.6101 4.9492 4.1564 5.1434 5.1395 5.2744 5.0224 5.3917 5.6479 4.6024 4.7032 5.0090 4.7051 5.3574 5.3592 4.4687 4.6178 5.5746 5.2328 Deoxyadenosine Deoxyadenosine 3.1274 2.9108 2.6125 3.4373 2.9488 3.0028 2.7267 2.8820 2.9811 3.9256 3.0883 2.8390 2.6050 2.5914 3.2002 3.0047 3.7251 2.8039 2.8191 2.9144 2.8558 2.6864 3.0046 3.2550 2.7493 3.5985 2.8965 2.5588 3.1987 3.1394 2.8345 3.4871 3.2460 3.6292 3.3365 2.8832 2.8081 2.8501 3.6683 3.6078 2.7996 2.6688 3.0785 2.8976 3.1817 3.3345 2.8143 3.6201 4.2983 3.0561 2.7756 3.3339 2.8884 2.8394 2.7573 2.8019 3.0497 2.8671 3.1227 Deoxyadenosine monophosphate dAMP 3.3099 3.5352 3.3157 4.0276 3.2639 3.2792 3.4374 3.5343 3.7138 4.1146 3.4352 3.6064 3.4516 3.4259 2.7680 3.5181 3.8106 3.3697 4.2945 3.3538 3.4287 3.3243 3.5144 3.2453 3.3296 3.6947 3.6533 3.6786 3.6611 3.5882 3.8756 3.1007 3.3040 3.6345 4.0953 3.7198 3.8898 3.6482 3.3837 4.4352 3.6965 3.5857 4.2188 4.0173 3.6269 3.5606 3.9881 3.8417 4.3370 4.2433 3.9148 3.9020 3.3096 3.4731 3.7409 3.7736 3.6602 3.8001 4.0248 Deoxycarnitine 3-Dehydroxycarnitine 5.5922 5.9364 5.6970 6.0104 5.9165 5.6254 5.5502 5.7692 6.1288 6.5973 5.8760 5.6949 5.7174 5.8512 5.7029 5.5611 5.9521 5.7759 6.0101 5.6437 6.4931 5.8908 5.8552 5.6456 5.5784 6.1761 5.9605 6.2072 6.0711 5.9616 5.9482 6.1878 5.9042 5.7842 6.1348 6.2259 6.2778 6.2171 5.7727 5.7837 5.8525 5.9649 6.0855 5.9249 6.0797 6.3338 6.0247 5.9640 5.7776 6.0501 6.2832 5.9821 5.9832 5.5741 6.0644 6.2564 6.0910 6.5276 6.0659 Deoxycholate Deoxycholic acid 2.9193 3.7229 2.5501 4.0509 2.7875 2.9663 2.7815 2.3023 3.1225 2.8460 2.7382 3.4800 2.5398 3.3172 3.4345 3.3534 2.9316 3.3496 2.8415 3.5575 4.0329 3.3074 2.7406 3.5220 2.7694 4.1772 3.4686 2.6847 3.3579 2.6879 2.7091 3.0236 4.6809 4.1340 3.6047 1.9567 2.7194 3.6767 3.7701 5.0858 1.9610 3.1647 4.2066 3.7113 4.1353 2.6377 3.0342 4.0228 3.7993 3.6536 2.5298 3.2396 2.7923 2.9941 2.4141 4.9129 2.5753 3.1489 3.6256 Deoxycytidine Deoxycytidine 3.0086 3.4152 3.3619 3.2531 2.9951 3.3871 3.3054 3.1211 3.2469 3.0161 2.9841 2.9844 3.1543 3.0218 3.0272 3.3870 3.4677 2.7149 3.4800 3.0584 3.2820 3.0828 3.5028 3.3344 3.4712 2.8843 3.1156 3.6335 3.3547 2.8748 3.2819 2.3092 3.2691 3.2309 3.1500 3.4011 3.1884 3.3395 2.5453 4.0956 3.0948 3.1489 3.0051 2.6449 3.3449 3.0094 3.0937 3.9691 3.2388 3.0558 3.0677 3.3730 3.3138 3.1782 3.0087 3.0870 3.4862 3.0639 3.4306 Deoxycytidine monophosphate dCMP 3.9326 4.0164 3.7516 4.5921 3.8490 3.9340 3.9412 3.1731 4.3279 4.0829 3.9991 3.7358 3.6669 3.6364 4.6715 3.9072 3.7159 3.6975 4.3743 3.9720 5.8780 4.0666 3.3358 3.4515 3.6757 4.2142 3.4969 4.3437 4.1287 3.6640 4.5349 5.1426 4.2665 4.3105 4.4577 3.6957 5.0832 4.3422 4.1657 5.1573 3.6128 3.5577 3.8420 3.4424 3.9387 3.8520 5.3679 4.4374 4.5829 4.2110 3.8589 4.3586 3.8702 4.2786 6.7222 3.7923 4.2557 3.4520 4.0768 Deoxyguanosine Deoxyguanosine 3.3797 3.1057 3.3418 4.1901 3.2088 3.3536 3.5616 3.2902 3.8124 3.5182 3.5258 3.3632 3.3944 2.9943 3.5704 3.2408 3.7753 3.3941 3.8733 3.1120 3.2629 3.1956 3.5015 3.4528 3.0722 3.7013 3.0559 3.2394 3.8344 3.3664 3.6940 2.8081 3.3604 3.5392 4.1456 3.1805 3.7621 3.1697 3.5701 4.4106 3.2216 3.4177 2.9898 3.6199 3.1761 3.3417 3.6697 3.5386 4.4957 3.3540 3.3253 3.5233 3.2222 3.2206 3.3529 2.8072 3.2760 3.2717 3.2122 Deoxyguanosine monophosphate dGMP 6.9202 6.8068 7.2613 6.9216 7.3550 7.3394 6.9923 6.9555 7.0237 7.8333 7.1008 7.0156 6.7504 6.9505 5.9970 7.0615 6.8561 7.0436 7.7138 7.2837 7.4888 7.2406 7.1245 6.1723 6.9576 7.3971 7.1479 7.2181 6.8484 6.8969 6.7342 7.6583 6.6014 7.1298 6.8642 6.9547 7.1926 7.0299 6.8392 7.1127 6.7231 7.3125 7.1016 7.1223 6.9579 7.3960 7.3137 7.1654 7.2231 7.2953 7.0886 7.2526 7.1285 6.9122 7.3212 7.0184 7.2849 7.3319 7.3753 Deoxyinosine Deoxyinosine 3.2119 2.6734 3.6877 4.1256 3.0515 3.8413 4.1081 3.2236 3.6436 3.0920 3.2810 3.2511 3.4298 3.0120 2.7962 3.5111 3.4392 3.0356 3.2503 3.1416 3.1069 3.2737 4.0455 2.5840 3.3865 3.4058 2.7555 3.5125 3.5127 3.6454 3.8635 3.1796 3.2236 3.4501 3.8890 3.3024 3.6451 3.1192 3.6091 4.1988 3.8474 3.6497 2.9334 3.0790 3.1864 2.7356 3.7991 3.3574 3.2366 3.0537 3.2706 2.8320 3.3809 3.1066 3.0334 2.6555 3.1971 3.3116 2.9762 Deoxyribose Deoxyribose 2.9111 2.6535 2.6673 2.7185 2.7935 2.7864 2.8012 2.7627 2.9357 3.2350 2.6658 2.7829 2.6932 2.4619 2.7117 2.6791 3.4162 2.6035 2.8477 2.4800 2.8514 2.4660 3.0618 2.8133 2.9649 2.9459 2.7409 2.6420 2.6695 2.6344 2.8241 2.6846 2.7786 3.1449 2.8987 2.6535 2.9651 2.7786 3.0038 3.0690 2.8782 2.7620 2.7023 2.6685 2.6068 2.6222 2.6526 3.3603 2.6721 2.8522 2.8546 2.8927 2.7751 2.6520 2.7880 2.8084 2.9637 2.5529 2.8493 Deoxyuridine Deoxyuridine 4.3195 4.5900 4.4684 4.5357 4.6324 4.3730 4.3351 4.4288 3.9628 3.9691 4.9805 4.5152 4.3191 4.3031 3.9937 4.4852 5.0415 4.6433 4.5466 4.3080 3.9020 3.8903 4.3930 4.0770 3.5576 3.9553 3.8376 3.4794 3.7365 4.0224 3.5640 3.7649 4.1673 4.0711 3.9529 3.5542 3.5413 3.5450 4.4641 4.9474 3.5872 3.6381 3.4268 3.9493 4.1020 3.9469 4.4696 4.5225 3.7907 3.6384 3.3739 4.2147 4.4421 3.3589 3.7180 3.3455 3.9638 3.4424 4.1594 Deoxyuridine monophosphate dUMP 3.2751 3.2057 3.2354 3.4731 3.2865 3.1706 3.1925 3.3525 3.3824 4.5295 3.2596 3.3024 3.3015 3.0843 3.1197 3.3136 3.7128 3.2200 4.2942 3.2494 3.0547 3.2164 3.3001 2.9277 3.5146 3.3533 2.8313 3.2129 3.1491 2.9355 3.1996 2.9817 3.4080 3.3413 3.2242 2.9153 3.0623 3.0951 3.0895 3.9475 2.9547 3.2126 3.2959 3.0287 3.1348 3.3473 3.9496 3.7562 3.2300 3.1876 2.9665 3.6105 3.3053 2.5806 3.6046 2.8614 3.4990 2.6242 3.5188 Diacetyl Diacetyl 3.3279 4.0730 3.2015 3.5845 3.2320 3.3718 3.1133 3.2922 3.5333 3.6979 3.1127 3.1868 3.1095 3.0837 3.1464 3.3388 4.3326 3.1658 3.8325 2.9730 3.3937 3.2317 3.6298 3.0857 3.3737 3.6711 3.2563 3.3373 3.3612 3.1442 3.1309 3.1935 3.0882 3.4208 3.3856 3.2653 3.0353 3.1325 3.4351 4.2443 3.2610 3.1899 3.2461 3.3318 3.2684 3.2334 3.6105 4.2210 3.0979 3.5446 3.3312 3.9199 3.4741 2.9028 3.2173 2.9950 3.7729 3.2882 3.7573 Diaminopimelate 2,6-Diaminopimelic acid 4.3250 4.2548 4.4352 4.1742 3.9242 4.2781 4.1950 4.0732 3.9371 3.8630 4.2158 4.1965 4.3198 4.0774 5.5264 4.1659 4.1008 4.2753 3.7352 4.2254 4.1976 4.1692 4.1468 5.7784 4.2779 4.1113 4.1752 4.4502 3.8151 4.5115 4.2639 3.7690 4.9685 4.6187 4.2410 4.0568 4.1273 4.2207 4.5474 4.4270 4.3423 4.1040 3.8857 4.4526 4.3581 5.0877 3.3861 4.0527 5.4525 4.0023 3.7963 3.7888 3.9264 3.9523 3.6645 4.3561 3.8705 3.8522 3.8405 Diethanolamine Diethanolamine 2.6876 2.4814 2.3208 2.8909 2.7017 2.5857 2.4307 2.4115 2.8446 3.0095 2.5449 2.3126 2.2423 2.0626 1.9336 2.6043 3.5665 2.4475 2.7737 2.2022 2.3505 2.1981 3.1261 2.4740 2.6455 2.9185 2.2537 2.7477 2.1523 2.3549 3.1980 2.2157 2.3336 2.8658 2.6646 1.9643 2.6119 2.5172 2.7431 3.5403 2.1302 2.4586 2.0755 2.7680 2.2951 2.4390 2.1131 3.5062 2.6104 2.7269 1.8495 2.9966 2.3716 2.0422 2.2587 2.2501 2.9746 2.8725 2.7520 Dihydrouracil Dihydrouracil 3.6519 3.3978 3.4189 4.0414 3.2130 3.6712 3.2940 3.4724 4.1478 3.8445 3.1992 3.2501 3.1926 3.0732 3.2482 3.5492 4.1356 3.6916 4.1773 3.0380 4.1279 3.1329 3.5973 3.1778 3.5003 3.4046 2.9152 4.2414 3.5050 3.1015 4.1110 3.4403 3.7320 3.9197 4.2235 3.3042 4.2144 3.5829 3.3657 4.6640 3.2487 3.6773 3.2860 2.9348 3.2975 3.2778 3.6124 4.6308 3.7428 3.6412 3.3210 4.2573 3.4371 3.2519 3.2523 3.6559 3.9024 3.4181 3.5659 Dimethylglycine Dimethylglycine 4.2068 4.0209 4.1933 4.1171 4.0706 4.2576 4.2532 4.0325 4.1190 4.4205 4.1356 3.7679 4.2760 4.0777 3.9615 4.2651 4.5132 3.9624 3.9444 3.9703 3.9377 4.0445 4.4437 4.2209 4.2434 4.1848 3.8747 3.6785 3.8285 4.2966 3.9178 3.8890 4.3773 4.1143 3.9725 3.6744 3.9983 4.0204 4.2449 4.7109 3.9214 4.1283 3.9390 4.0390 4.1239 4.2458 3.8975 4.8601 4.1029 4.0611 4.2520 4.2785 4.0663 4.0055 3.9117 3.8894 4.3967 4.2575 4.0949 Docosahexaenoate Docosahexaenoic acid 3.5460 3.0916 3.1781 2.9718 2.1093 2.2183 3.9451 3.3287 3.1578 2.8630 2.4805 3.6619 2.5750 3.3450 4.6059 3.3990 3.3021 2.8317 3.4864 3.8630 2.3472 4.8977 2.5036 5.0377 2.3772 4.4809 3.9135 2.1342 3.1969 2.2032 2.6420 2.7927 4.7232 4.6556 2.2402 2.4353 2.5074 3.5032 4.2083 4.2339 2.3302 3.6298 4.7121 4.2993 4.0848 4.0731 3.3918 2.9256 4.6607 3.3227 3.0302 3.9451 2.6350 2.9905 2.6433 4.8736 3.6047 2.2824 3.1480 Dopamine Dopamine 3.4883 4.2152 3.2808 3.2459 2.7426 3.3234 3.2976 3.6660 3.1481 3.4604 3.6812 3.7084 3.6364 3.5147 3.8398 3.5723 3.1392 4.0682 3.2893 3.9101 3.4327 3.7198 3.1405 3.7280 3.0051 3.6079 4.0437 3.7640 3.7257 3.8935 3.6356 3.8224 3.7310 3.6586 3.5536 4.0377 3.6219 3.5042 4.2025 3.6047 3.8476 4.1742 3.8140 3.7655 3.9539 4.1223 3.6303 3.4118 3.5294 3.9292 3.7562 3.0810 3.4775 4.1644 3.4239 4.1237 2.9076 3.6103 3.6430 Eicosapentaenoate Eicosapentaenoic acid 2.5304 2.2265 2.3847 2.0504 1.6269 1.2949 3.0278 2.3283 2.4866 2.5947 2.0181 2.7743 1.8887 2.4909 3.7323 2.4695 2.6922 1.9409 3.3911 2.8113 1.7284 3.8359 2.1735 4.0831 1.4928 3.5663 3.1938 1.0085 2.0090 1.6535 1.8210 2.3196 4.1177 3.7136 1.7920 1.7506 1.9128 2.7432 3.4124 3.2161 1.5420 2.9655 4.0452 3.8028 3.4402 3.4845 2.8453 2.2798 3.1000 2.9612 2.7107 2.8565 1.7935 2.4916 2.3801 3.7958 2.6204 1.7260 2.6149 Erythrose 4-phosphate Erythrose 4-phosphate 3.6572 3.4902 3.4791 3.5588 3.7007 3.4967 3.6220 3.8329 3.9368 4.4545 3.4152 3.5007 3.6975 3.4580 3.0514 3.6081 4.4302 3.4066 4.8035 3.4313 3.8318 3.4468 3.9567 3.3395 4.0619 3.4725 3.8500 3.9644 3.8522 3.5916 3.5177 3.7919 3.3829 3.4291 3.8347 4.1188 4.1441 4.1439 3.4437 3.9710 3.5291 3.7373 3.5319 3.7464 3.5940 3.4553 4.6021 3.9268 3.6445 3.6868 3.5400 3.7665 3.4987 3.8226 4.3228 3.5739 3.9180 3.6436 3.8477 Ethylmalonate Ethylmalonic acid 4.2373 4.2260 3.7200 3.5364 4.0722 3.7952 3.5531 3.8501 3.5245 4.2566 3.6218 3.6815 3.9060 3.6481 4.2381 3.7596 3.9092 4.0469 4.3390 3.9850 3.7965 3.8777 3.5947 4.0954 3.5887 4.0537 3.8034 3.1887 3.2633 3.6203 3.2640 3.6819 4.1273 4.2181 3.4313 3.3847 3.1640 3.6620 3.8658 4.2295 3.4496 3.8348 3.0393 4.0393 4.1820 3.7774 3.9805 3.7248 4.4120 3.4482 3.5446 3.7025 3.6278 3.5888 3.4561 3.5496 3.5087 3.3734 3.5613 FA (16:0) Palmitic acid 3.1240 3.0360 3.0680 3.4878 3.0540 3.0752 2.8819 3.1520 3.4123 2.6272 2.9830 3.1960 2.9473 2.8840 3.2864 3.0675 4.2691 3.0055 3.2149 3.0662 2.2156 3.4697 3.3871 4.1396 3.1755 3.7758 4.1559 3.0208 3.2094 2.7857 2.8726 3.1151 4.6126 3.7486 3.1510 2.9370 3.0996 3.2754 4.0294 3.8304 2.8208 3.0703 3.6330 4.2845 3.7194 3.6354 2.8960 3.7703 4.1693 3.3637 3.3574 3.5679 3.2296 3.0582 2.3335 3.9817 3.3223 3.0520 3.3151 FA (18:1) Octadecenoic acid 2.9903 2.5150 2.4675 3.2252 2.4006 2.4336 2.9387 3.0294 4.2031 2.3701 2.3618 3.0564 2.5717 2.6787 3.8736 2.6234 4.3757 2.4928 3.0221 2.9796 2.2475 4.3355 3.0332 4.7216 2.6186 4.6487 4.9152 2.7226 3.4459 2.4326 2.6403 2.6209 5.2534 4.3335 2.6731 2.4568 2.8072 3.3868 4.4836 3.9951 2.2338 3.5263 4.5146 5.2837 4.4942 4.5716 3.1284 3.3569 4.7642 3.4385 3.5517 3.4931 2.4988 3.4356 2.6236 4.6945 3.2169 2.6309 3.5343 FAD FAD 5.5941 5.6824 6.4603 4.9703 6.0012 6.2143 6.0552 6.3772 5.0148 4.3908 6.3817 6.5392 6.6697 6.3047 4.4961 6.3632 4.9403 6.5393 5.0312 6.3513 4.1089 6.1715 6.1568 4.8297 5.9494 4.7385 5.2200 5.4391 5.0052 5.3709 5.2648 4.4567 4.3695 4.8278 5.1864 6.1226 5.6090 4.7760 5.2817 5.1686 5.5806 5.0898 3.7100 4.9376 4.9815 4.9303 4.5845 5.0878 4.9930 5.0039 5.2939 4.7032 5.8021 5.1481 4.6555 4.4193 4.9974 5.4464 5.0924 Ferulate trans-Ferulic acid 3.0713 3.4625 3.2691 3.6787 3.4481 3.6096 3.3056 3.3632 3.5435 3.6676 3.4066 3.1472 3.2640 3.2242 2.9223 3.2990 4.0106 3.2045 4.1461 3.0042 3.2292 2.9513 3.4536 2.8472 3.5399 3.0482 2.8699 2.9861 3.0998 2.8988 3.2457 2.9303 2.8397 3.0202 3.3004 3.0656 3.3787 3.1624 2.8750 3.8867 2.9217 3.1211 2.6364 2.8837 2.9577 2.7532 3.7857 3.8716 3.0547 3.1582 3.1575 3.4159 3.3305 2.9036 3.3327 2.7057 3.0081 3.2606 3.5712 Folate Folic acid 3.4965 3.3633 3.0638 3.1423 2.9684 3.1441 3.3800 3.0787 3.1975 3.8295 3.2570 3.2068 3.2924 3.0223 3.7113 3.0530 3.6582 3.1929 4.1377 3.1162 3.1849 2.9119 3.6369 3.1100 3.0535 3.2851 2.8079 2.7323 2.8498 3.1182 2.9927 3.2559 3.0334 3.6065 3.1170 2.8178 2.9098 3.0701 3.4292 3.6349 3.3713 2.9053 2.9093 3.0136 3.1972 3.0687 4.1065 3.0453 3.1634 2.9537 3.1286 3.4464 3.2724 2.9695 4.5233 3.3055 3.1334 2.9842 3.1447 Fructose 1_6-bisphophate 5.4580 5.5193 5.4317 5.4307 5.5234 5.3504 5.3430 5.4123 5.8652 5.2395 5.6450 5.8152 5.5383 5.4589 5.1726 5.5896 5.5866 5.7844 5.5916 5.4164 5.2824 5.4947 5.4560 5.6956 5.4612 6.0676 6.6986 6.8281 6.6387 6.3540 6.0803 5.5848 6.0742 5.8780 5.9414 6.7777 6.3708 6.7222 5.8799 5.3590 5.9450 6.3062 5.5639 6.5761 6.5737 6.2376 5.4464 5.8338 6.1272 6.7444 6.7924 6.2925 5.8167 6.4911 5.0316 6.7360 6.5151 6.1128 6.0596 Fructose 6-phosphate Fructose 6-phosphate 4.8395 4.7283 4.7398 4.4610 4.8114 4.7633 4.7466 4.7112 4.9305 4.4400 4.7831 4.9774 4.8597 4.6863 5.2884 4.8373 5.0030 4.8781 5.0723 4.5603 4.5584 4.6665 4.9939 5.0511 4.7404 5.0236 5.2011 5.6686 5.6597 5.1840 5.1395 5.2848 4.9448 5.1330 4.6690 5.7390 5.6143 5.5262 4.8765 4.6986 5.6137 5.2654 4.9652 5.0868 5.2124 5.2920 4.9272 5.1162 5.2836 5.1719 5.5161 5.1777 4.9066 5.3395 4.4193 5.1914 5.1103 4.6879 5.1096 Fumarate Fumaric acid 5.1168 5.2413 5.0738 4.5987 5.1011 4.9297 5.0761 5.3693 4.6049 4.5742 5.2627 5.3895 4.7759 4.9382 4.9060 5.0607 4.9979 4.7656 4.6475 5.3189 4.3555 5.3280 5.0402 5.0500 4.9297 4.5231 5.0413 3.8351 4.7265 4.2801 3.9847 4.2357 4.9082 4.7471 4.7149 3.8968 4.2048 4.6902 5.4042 4.7652 3.8898 4.9183 4.9748 5.2053 5.1350 4.6482 4.4119 5.0526 4.6235 4.4354 4.3095 4.6214 4.9460 4.2137 4.7055 4.5406 5.1774 4.7175 4.9100 Gamma-linoleonate 1.8878 1.6497 1.3245 1.7721 1.5642 1.6890 2.0348 1.3647 2.4805 2.0103 1.5594 1.8806 1.4776 1.4100 2.8879 1.7769 2.7558 1.4951 2.6244 2.1673 2.0004 3.1210 1.6478 3.1311 1.3854 3.4680 3.2589 1.6812 2.3076 1.7935 1.4019 2.0725 4.0318 3.3416 1.6131 0.6789 1.4056 2.1617 3.1560 2.9349 1.2622 2.0010 3.3557 3.8501 3.0791 3.0940 2.7632 2.0272 3.2280 2.3829 2.0216 2.2646 1.5793 2.1883 2.1477 3.2793 2.4678 1.4791 2.3238 Gluconate Gluconic acid 7.7963 7.4952 7.4286 7.5369 7.6300 7.3811 7.3115 7.7581 7.1763 7.8825 7.5414 7.5725 7.2636 7.5308 7.4428 7.4344 7.4011 7.7593 7.3160 7.3275 7.8031 7.2412 7.0191 7.5150 7.5527 7.3186 7.4505 7.0088 7.1023 6.8972 7.3580 7.4601 7.0597 7.1982 6.1216 7.2869 7.3549 7.0173 6.9438 7.5505 6.6553 7.2712 7.2686 6.9967 6.9005 7.0060 7.5491 7.4252 7.2747 7.1321 6.9677 7.3932 7.3156 7.0865 7.3986 6.5203 6.8845 6.9373 6.8692 Gluconolactone Gluconolactone 4.1555 4.3542 3.8502 4.0373 3.9975 3.9896 3.7449 4.1530 3.8265 4.6913 4.0205 4.0191 3.5051 3.9485 3.6747 3.9957 4.4146 4.1961 3.8105 3.7177 3.7747 3.5877 3.8209 3.7776 3.9697 4.0014 3.7331 3.6106 3.6862 3.5046 3.6420 3.4539 3.5385 3.8151 3.4685 3.6021 3.7751 3.3002 3.4208 4.3721 3.5005 3.5967 3.6887 3.6685 3.6338 3.4414 3.6197 4.2541 3.8678 3.8329 3.3580 4.1387 3.9841 3.3829 3.0950 3.3055 3.7058 3.4218 3.4813 Glucosamine 6-phosphate Glucosamine 6-phosphate 4.0180 4.2910 4.3768 4.2934 4.0998 4.2876 4.3921 3.9043 4.3024 5.0266 3.9353 4.1536 4.1829 4.0590 4.0810 4.3488 4.0547 4.0832 5.5947 4.1631 5.0473 4.1128 3.9781 4.1408 4.1643 4.3748 4.2848 4.6198 4.3361 4.4964 3.9245 4.6283 4.0887 4.1719 4.9126 4.2816 4.1206 4.5132 4.3343 4.6085 4.0688 4.0966 3.7678 4.2629 4.1456 4.0945 5.4897 4.6370 4.6183 4.4421 4.4013 4.5116 4.2573 3.7317 5.8346 4.0765 4.2985 3.6542 4.7348 Glucosamine 6-sulfate Glucosamine 6-sulfate 3.5827 3.6362 4.0099 3.7545 3.5298 3.8470 3.8471 3.5365 3.9688 4.8544 3.4708 3.5892 3.4876 3.4332 3.6183 3.7562 3.4911 3.5098 6.0398 3.7928 4.2519 3.6432 3.2921 3.7816 3.5187 4.2298 3.8857 4.2593 3.8130 3.6371 3.2470 3.9732 3.6794 3.7815 4.1420 3.7069 3.4031 4.0460 3.6553 4.4417 3.9406 3.6332 3.3304 3.6223 3.5400 3.4944 5.8301 4.2979 3.7327 3.9873 3.8795 4.2615 3.5777 3.3270 5.8321 3.5989 3.9447 3.0904 4.1724 Glucuronate Glucuronic acid 5.5939 5.8255 4.9456 5.0334 5.0402 4.7439 5.0640 5.2263 4.7802 4.1464 5.3221 5.3110 4.9044 4.9525 5.6203 4.9109 5.0885 5.2429 4.2940 4.7675 4.4141 4.7371 4.4048 5.2268 4.9883 4.3346 5.0275 4.3896 4.0004 4.7065 4.6137 4.0127 4.2264 4.5684 4.1467 4.7454 4.8128 4.2876 4.3385 4.7179 4.1371 4.3561 3.9441 4.5036 4.1031 4.0136 3.9219 4.7310 4.3797 4.4076 4.2186 4.2739 5.3514 4.2747 3.7593 4.0191 4.4164 4.1357 3.9854 Glucuronolactone Glucuronolactone 2.6106 3.0171 2.4184 3.3180 3.1816 3.1619 2.5401 2.5634 3.1960 2.9643 2.7469 2.5553 2.5338 2.5912 2.5107 2.9118 3.1172 3.1914 2.6166 2.6531 2.8605 2.5229 3.0059 2.4172 2.8296 3.5118 3.4177 3.2503 2.9365 4.1789 3.1578 3.1986 2.7483 3.1565 3.2198 3.5100 3.1372 3.2957 2.6376 2.5481 4.1228 2.9281 3.5513 3.0447 3.3031 2.7908 3.0125 3.5719 3.4118 3.2258 3.4893 3.1117 3.4311 3.3401 2.9421 3.3005 3.4948 3.4158 3.5040 Glutamate Glutamic acid 6.7178 6.7122 6.8487 6.5161 6.7904 6.6221 6.8525 6.6163 6.7867 6.9073 6.6662 6.7938 6.8899 6.7297 6.9044 6.8148 6.4360 6.4958 7.3009 6.8437 6.5644 6.8658 6.7927 6.7954 6.8560 6.7766 6.9369 7.0110 7.0359 6.8764 6.7823 6.8684 6.8308 6.7975 6.8958 6.8271 6.7898 7.0218 6.8759 7.1152 6.8930 6.8789 7.0556 7.0292 6.9501 6.8490 6.8871 6.7542 6.7674 7.1394 6.9975 7.0213 6.7144 6.9588 7.0564 6.9529 7.1084 6.9806 6.8885 Glutamine Glutamine 5.2415 4.9117 5.1263 5.8499 4.8631 5.1392 5.0421 5.1709 5.7940 6.2705 4.9294 5.0683 4.9204 4.8113 6.0901 4.9645 6.3263 5.1459 5.9922 5.1209 5.9199 5.1153 5.4412 5.9451 5.0275 5.9160 6.3855 5.3569 5.5903 5.3590 5.8328 5.6142 5.9312 6.3079 5.5411 4.9935 5.1460 5.5589 5.7747 6.1100 5.1361 5.5310 6.2006 5.7378 5.8888 6.0784 6.0658 6.0841 5.8888 5.9415 5.9187 6.2314 5.3335 5.9166 5.5624 5.8965 6.0919 5.8254 6.0026 Glutarate Glutaric acid 4.4711 4.3229 4.4002 4.3847 4.3281 4.4256 4.3523 4.5851 4.6751 4.3058 4.4666 4.5575 4.7593 4.6233 4.2438 4.5606 5.1879 4.5238 4.4125 4.6185 4.7237 4.6011 4.5071 4.1305 4.4830 5.0188 4.7869 5.0499 5.1440 4.9391 4.3034 4.6417 4.7298 4.7767 4.6956 4.8578 4.6519 4.9353 4.5884 5.0436 4.8085 4.3659 4.4694 4.7677 4.8479 5.1183 4.6382 4.7121 4.5188 5.0084 4.6839 4.5338 4.3876 4.5396 4.0128 4.6248 4.6455 4.5720 4.9263 Glutathione Glutathione 3.4455 3.7814 3.2566 3.7994 4.7760 3.6210 3.2028 3.5499 6.1487 3.5978 3.3880 3.6283 3.5382 3.2569 3.3463 3.4352 4.3437 4.4203 3.7999 3.0127 6.4348 2.9324 3.7455 3.1311 4.3417 4.7236 4.9348 7.0041 3.9082 5.5795 6.6252 6.0877 3.3336 4.3445 5.2144 4.7930 7.1002 6.3988 3.3031 3.9739 5.1376 5.1522 5.5158 4.7066 5.1043 5.1545 4.0192 4.2834 4.6806 6.2639 5.9389 4.5083 5.1826 6.1493 6.3555 5.6098 3.9492 5.1362 4.4725 Glutathione disulfide Oxidized glutathione 4.0916 3.7916 3.4950 7.3043 6.2449 4.3058 4.0826 4.0891 7.3025 7.1202 4.0895 4.0212 4.8398 3.6684 3.8270 3.8874 6.3718 7.4666 7.2293 3.5865 7.3331 3.4779 5.5319 3.7952 6.5178 7.5270 7.6862 7.5853 7.6583 7.5313 7.7533 7.5526 3.9725 7.7878 7.3465 7.7608 7.9166 7.4695 4.8153 4.6576 7.6992 7.6284 7.6236 6.9043 7.5444 7.9972 7.4469 7.2484 6.8933 8.1144 7.7397 7.8672 6.3067 7.8602 7.2975 7.6404 7.3022 7.5917 7.6791 Glyceraldehyde 3-phosphate Glyceraldehyde 3-phosphate 4.5542 4.9056 4.6796 4.5999 4.3051 4.3947 4.3080 4.3537 4.3881 5.0633 4.3570 4.5751 4.2799 4.2536 4.4013 4.3821 4.3971 4.4942 5.5363 4.4634 4.4987 4.6423 3.9996 4.2504 4.2333 4.3521 4.7607 5.0600 5.1793 4.7980 4.5271 5.0058 4.7756 4.5632 4.8314 5.0606 4.9994 4.7690 4.7047 4.9377 4.5091 4.4834 4.4309 4.7004 4.7617 5.3336 5.5141 5.2785 5.0282 4.8895 4.9069 4.8556 4.5835 5.1158 4.9886 4.8049 4.7865 5.0068 4.5694 Glycerate Glyceric acid 4.3375 4.5032 4.6578 4.6533 4.1809 4.3437 4.3841 4.6203 4.4441 4.6542 4.4647 4.5067 4.4361 4.3531 4.4623 4.5088 5.2308 4.3062 4.5097 4.6368 4.6001 4.4074 4.4584 4.9683 4.1717 5.0466 5.1643 4.6915 4.7388 5.1606 4.6086 4.6107 4.9666 4.9744 4.7143 4.7393 4.6826 4.8484 4.8010 5.0539 4.7414 4.5290 4.6590 5.0889 4.6893 4.8343 4.5388 4.8082 5.1693 4.6001 4.4468 4.6521 4.2435 4.8293 4.2503 4.7114 4.9811 4.1704 4.7308 Glycerol 3-phosphate sn-Glycero-3-phosphate 5.9504 5.6715 5.6728 4.5518 5.6534 5.5719 5.7378 5.7404 5.2090 4.5990 5.8825 5.9551 5.8102 5.8020 5.8666 5.7575 4.8634 5.8020 4.6219 5.7123 4.9910 5.8458 5.5226 5.7156 5.7786 4.9939 5.4393 5.2496 5.1972 4.8450 4.9458 5.5415 5.4392 5.0737 4.7577 5.6979 4.6606 5.4438 4.9369 4.9724 5.7715 5.4161 5.0247 5.3406 5.5466 4.8597 4.4857 5.0102 5.2608 5.3748 5.3809 4.7422 5.4544 5.2121 4.9319 5.5072 4.8786 5.4195 5.1544 Glycerophosphocholine sn-Glycero-3-phosphocholine 6.0737 6.7595 6.5186 5.7142 6.7804 6.4397 6.4384 6.4596 6.5146 7.0669 6.4556 6.3306 6.4351 6.5123 6.5029 6.4051 6.2063 6.3380 6.1245 6.1377 7.0921 6.3336 6.2481 6.2216 6.5428 6.4667 6.4151 7.0852 7.0134 6.9980 6.1623 6.7734 6.4402 5.5928 6.5274 6.6751 6.3313 6.8949 6.0302 5.7370 7.2114 6.3687 6.4844 6.5790 6.5153 6.2131 6.1396 5.7546 6.3383 6.6201 7.0960 6.4408 6.5065 7.0689 6.0930 6.6573 7.0780 6.7549 6.4157 Glycine Glycine 3.0235 3.2130 3.0848 3.6031 3.0135 3.0674 3.1740 2.9451 3.3751 3.3799 3.1271 3.1576 3.1581 2.8974 3.4127 3.1331 3.7420 2.8928 3.7998 3.0024 3.4770 3.0557 3.1942 3.0669 3.3718 3.3970 3.1939 3.1938 3.1788 2.8558 3.1166 3.0916 3.4068 3.5157 3.4696 2.9652 3.2453 2.9622 3.1311 3.9496 3.1331 3.2202 3.0663 3.2268 3.1550 3.2585 3.4148 3.6493 3.4042 3.4335 2.9582 3.6632 3.1946 2.9237 3.2026 3.1586 3.4491 2.9553 3.5804 Glycochenodeoxycholate Glycochenodeoxycholic acid 3.2020 4.0355 3.8779 5.4618 2.7481 3.9849 3.8529 4.3321 4.1888 3.2844 4.2557 4.1388 3.2120 3.6507 4.7135 4.0360 6.3459 4.0600 3.4569 4.1858 4.6561 4.0078 4.1061 4.1169 3.0806 5.5696 3.7147 2.9571 4.3261 5.4300 3.9955 3.1778 5.1593 5.4226 4.8069 3.5913 3.9001 3.9038 4.9481 6.6206 3.0232 3.9313 3.9300 5.0662 4.7705 6.3773 4.5895 5.8266 4.7743 4.0182 3.6503 5.0902 3.5450 3.7345 2.6713 4.6550 3.6315 4.0855 5.4282 Glycocholate Glycocholic acid 3.8619 4.5418 4.1867 5.8049 3.4258 5.1569 3.8979 4.3767 4.3706 3.3937 5.5272 4.4491 4.1786 4.7050 4.8632 4.7325 5.9640 4.8196 3.9592 4.5533 4.4971 4.3374 4.7527 4.3880 3.9237 4.9147 3.4585 3.2906 4.2021 5.9329 4.8847 2.8022 5.3942 4.6393 4.7221 3.4425 3.9111 3.2688 5.1994 6.6208 3.4445 3.5995 3.9101 4.6976 4.6204 5.9164 3.8785 5.2604 4.8962 3.4926 3.4950 5.1310 4.1135 3.8822 3.3258 4.0796 3.5090 4.2366 5.0800 Glycodeoxycholate Glycodeoxycholic acid 3.3101 4.4907 3.7468 5.3857 2.9532 3.9544 3.7560 2.6639 3.2403 3.0499 3.9657 3.9817 3.1580 4.4454 4.6866 4.2709 3.9564 4.3718 3.5140 4.0618 3.9715 3.8593 3.8547 4.0957 3.1650 4.8894 3.7501 3.1579 3.9841 4.9607 3.8039 2.9233 5.0089 5.0021 4.7542 2.2051 2.9571 4.1049 4.3908 6.2667 2.6941 3.3718 4.5689 4.7222 4.7922 3.2556 4.3490 5.2995 4.6006 3.7744 3.1537 4.6978 3.0549 3.4581 2.7183 5.3551 2.7181 3.7337 4.8334 Glycolate Glycolic acid 4.0893 4.2781 3.9075 3.9586 3.8245 3.9073 3.8550 4.0157 3.9300 4.3810 3.8573 3.9566 3.8274 3.8309 3.9650 4.0045 4.0801 4.1822 4.3507 3.9322 3.9925 3.9197 3.9123 3.8150 3.7938 4.1632 4.3044 4.0940 4.1347 3.9658 3.7027 4.3926 3.7714 4.0660 4.0905 4.0064 4.0533 3.7887 3.7659 4.2240 3.8265 3.7946 4.1583 4.0555 3.9903 3.7739 4.2799 4.0562 4.0406 4.4094 3.8062 4.1446 3.8818 4.0038 4.0307 4.0681 4.1293 3.6309 4.0970 Glycolithocholate Glycolithocholic acid 2.3669 2.5372 1.8419 3.1934 2.1511 2.1274 2.1706 1.9259 2.7159 3.1042 2.2737 2.5158 2.0010 1.9250 3.1352 2.6535 3.4277 2.2959 3.3541 2.4368 3.1162 2.8127 2.2204 3.0456 2.0172 3.5253 3.0700 1.7125 2.4482 2.0785 2.3001 2.9979 3.8933 3.9356 2.3297 1.7449 2.2918 2.5045 3.5246 4.7770 1.7982 2.5430 3.2463 3.4616 3.6773 3.3878 2.7702 2.9369 4.0069 3.0845 1.8692 3.1715 1.7485 2.0644 2.5643 3.5459 2.6967 2.2164 3.0868 Glycoursodeoxycholate Glycoursodeoxycholic acid 2.8178 3.5267 3.2538 3.3901 2.7048 3.6462 3.0401 4.1398 3.5768 3.1137 3.5367 2.8687 2.9773 3.8354 3.5295 3.1352 5.6805 3.5544 3.3182 3.1017 3.0437 3.2196 3.3472 3.1250 3.3084 3.8547 2.6984 2.6557 3.4471 3.8693 2.4181 2.8340 4.3449 4.0167 3.5664 3.3067 3.3201 3.2857 3.8745 4.4347 2.5503 3.6333 3.4610 3.7196 3.5959 5.4990 3.2329 4.6110 3.3932 3.6391 3.2420 4.7879 2.9108 2.6772 2.8790 4.1884 3.6825 3.3494 4.3654 Glyoxylate Glyoxylic acid 3.5018 3.7113 2.9660 3.3221 3.1410 3.0556 3.1845 3.2734 3.2126 3.4145 3.2887 3.3545 3.0387 3.0244 3.3971 3.1356 3.6120 3.3059 3.9271 2.8904 3.0622 2.8699 3.1267 3.1864 3.1933 3.1384 3.0684 2.9364 2.7558 2.8895 2.8283 3.0425 2.7365 2.9256 2.9626 2.9810 3.2055 3.0354 2.8323 3.5421 2.7063 2.8167 2.6202 2.8769 2.7527 2.8876 3.6367 3.4882 2.9706 2.9367 2.8341 3.0267 3.3132 2.8801 3.4792 2.7566 3.1290 2.9002 2.8048 Guanidinoacetate Guanidoacetic acid 5.0646 4.9200 5.4089 4.0690 5.2675 5.5614 5.7060 5.4264 4.4088 6.2762 5.2143 5.2788 5.4482 5.5618 5.3272 5.5328 4.8818 5.0615 4.3727 5.3978 5.4722 5.2376 5.2992 4.8854 5.4894 4.7895 4.9519 3.9784 5.0076 4.8534 3.9691 5.1451 5.0491 4.6791 4.4932 4.5447 4.5128 5.0251 4.7821 4.8901 4.8831 4.2403 4.6546 4.7659 4.7837 4.5995 4.3497 4.7704 4.3078 4.4668 5.3249 4.7348 4.9459 4.6140 4.7315 4.4912 5.0383 4.6162 4.8238 Guanidinosuccinate Guanidinosuccinic acid 4.0817 5.3530 3.5391 3.6795 4.0016 4.1461 3.7029 4.4109 3.7127 3.8363 3.8551 4.0228 3.8159 3.8504 3.9383 4.1709 3.7138 4.0027 3.9134 3.8118 3.5281 3.6588 3.7646 3.6968 3.7205 3.3206 3.2895 3.6371 2.9948 3.2298 3.3420 3.2237 3.4030 3.1260 3.2882 2.8134 3.0862 3.3126 2.9982 3.7960 3.3828 3.0673 3.0173 3.2063 3.2962 3.0634 3.7309 3.5131 3.1126 3.0102 2.9789 3.3932 4.3411 2.9904 3.2502 2.7999 3.4862 3.1596 3.1633 Guanine Guanine 5.3073 5.5738 5.3935 5.5038 5.7131 5.6832 5.5757 5.5987 5.5262 5.2696 5.7879 5.6432 5.3776 5.6530 4.8297 5.6776 5.4150 5.6960 5.5379 5.4302 5.0878 5.4838 5.6081 4.7401 5.5473 5.9350 5.5445 5.3300 5.3513 5.6680 5.4169 5.3631 5.3547 5.0090 5.6342 5.2050 5.3959 5.4895 5.5195 5.3705 5.5249 5.4467 5.7055 5.7337 5.3806 5.5599 5.2511 5.6078 5.5864 5.6019 5.7894 5.2137 5.6539 5.1613 5.2591 5.4591 5.5392 5.8126 5.5091 Guanosine Guanosine 6.3716 5.0181 5.4251 5.8209 5.1694 5.2867 5.4278 5.3679 6.4507 4.7749 5.5852 5.4886 5.4619 5.4827 6.5028 5.2831 6.3593 5.4470 5.0216 5.5085 5.5808 5.5421 5.2166 6.1411 5.3381 6.3176 5.4071 5.3645 5.8512 5.7237 5.3921 5.6228 6.3087 6.5620 6.4278 5.3129 5.6489 5.3944 6.6162 5.9350 5.2892 6.1686 5.3762 5.6964 5.3906 6.3598 4.3321 5.5968 6.2581 5.2351 5.7625 5.4664 5.5268 5.2313 4.2064 5.2852 5.1630 5.2346 5.6163 Guanosine monophosphate GMP 6.3117 6.6228 6.3754 6.7303 6.7487 6.6203 6.4469 6.4812 6.6132 7.0234 6.7881 6.9997 6.3482 6.8639 5.6773 6.7093 5.7560 6.8570 6.9284 6.3124 6.8640 6.3477 6.6814 5.7923 6.4448 7.0137 6.5862 6.4033 5.9203 6.5623 6.2576 7.2107 6.2162 6.3406 6.9729 6.2806 6.4017 6.5531 6.3898 6.4482 6.2781 6.4837 6.6795 6.7216 6.3497 6.5396 6.3781 6.5592 6.7189 6.5162 6.7426 6.2470 6.6583 6.0917 6.5012 6.4487 6.6356 6.7354 6.4427 Gulonolactone L-Gulonolactone 4.7928 4.6440 4.5152 4.6714 4.6999 4.4903 4.4051 4.8429 4.2521 4.2452 4.5925 4.6943 4.3002 4.5816 4.5059 4.4661 4.8027 4.9331 4.4061 4.4093 4.4021 4.3554 4.2290 4.5201 4.6683 4.5315 4.4127 4.1018 4.2243 4.2514 4.3836 4.3000 4.1596 4.3479 3.6885 4.4550 4.5159 4.1464 4.0343 4.7414 4.2316 4.2660 4.4146 4.2097 4.1141 4.1177 4.0720 4.6122 4.3148 4.3885 4.1327 4.5416 4.5258 4.2800 3.7659 3.9737 4.2889 4.1615 4.0569 Heptadecanoate Margaric acid 2.1112 1.9178 2.0974 2.5869 2.3257 2.0599 2.1198 2.2618 2.5494 2.5920 2.0226 2.4266 2.2529 1.8766 1.9316 2.1458 3.3229 2.0066 2.9833 1.8381 2.2665 2.1358 2.4502 2.4905 2.0959 2.6369 2.5640 2.0745 2.2362 2.1663 2.0656 2.4178 2.9037 2.7270 2.1266 1.9861 2.0220 2.2722 2.2068 3.0649 1.9212 2.1930 2.4619 2.9575 2.4606 2.6455 2.5296 3.0274 2.7524 2.4753 2.4211 2.7741 1.9806 2.0790 2.5437 2.5903 2.6508 2.1354 2.2105 Hexosamines Glucosamine 2.9677 2.5120 2.5901 2.8805 2.9966 2.7476 2.7829 2.8018 3.0908 2.8490 2.4769 2.6797 2.4265 2.2567 2.7122 2.7541 3.9398 2.3570 2.6027 2.2711 2.3742 2.5324 3.1877 2.4694 2.7547 2.9733 2.7465 2.4684 2.7595 2.7865 4.0611 2.5918 2.9529 3.1781 2.3598 2.5445 2.7543 2.6390 2.9524 3.1864 2.9393 2.9784 2.7276 2.7506 2.9466 2.4863 2.6367 3.2581 2.4441 2.8173 2.8209 3.1934 2.7585 2.4428 2.7782 2.5075 3.2108 2.8603 2.7929 Hexose Hexose 4.9592 4.8438 4.7785 4.4804 5.0852 4.7528 4.6352 4.4235 5.2008 4.9225 4.5063 4.6309 4.6127 4.5485 4.4395 4.7834 5.9695 4.7150 3.9878 4.6141 5.1095 4.5824 5.2046 4.7270 4.9489 4.8511 3.9219 4.9941 4.0209 4.2614 4.4839 3.9645 4.1248 4.6170 4.5878 4.7432 4.9350 4.3102 4.5551 4.3932 3.8291 4.4030 3.7087 4.6000 3.9517 4.3006 3.7396 5.4285 4.5427 5.0453 3.8026 5.1399 5.2111 4.1428 3.3461 4.0710 4.8923 4.0676 4.5995 Hippurate Hippuric acid 6.4791 7.4670 7.1659 5.7956 7.0910 6.8684 6.2834 7.2289 5.5039 7.3216 7.1869 7.1202 6.4325 6.9983 6.8926 6.8914 5.7443 7.4104 6.2111 5.5862 7.0990 7.2397 6.3568 7.0191 6.4219 5.0286 4.5910 5.0498 5.6663 5.1294 5.8065 5.6565 5.4817 5.1151 5.6394 5.5149 5.0874 5.6986 6.0091 7.0047 5.9690 5.1723 5.0968 4.6586 5.0209 4.6053 5.8977 6.1646 5.6783 4.8967 4.3795 5.4124 7.4281 3.8894 5.3820 4.2264 4.6414 5.8653 6.0046 Histamine Histamine 5.8304 4.1630 3.7119 4.7326 4.7710 5.2186 4.5192 4.9565 6.2091 5.2497 4.8111 5.0851 5.2859 4.6224 4.2554 4.6461 5.6850 4.6918 6.3412 5.3460 4.7431 4.6239 5.0712 4.7669 5.6866 6.0582 5.1531 4.3008 5.5140 4.4534 5.8457 5.7668 5.5689 5.4077 5.5536 4.8602 4.7378 5.4635 5.7474 4.2202 5.0672 5.9820 5.1942 5.4423 5.8125 5.9207 5.1311 5.2615 5.1008 5.9016 5.9376 5.4370 5.4365 4.9821 5.0801 4.8304 5.7270 5.4879 5.8601 Histidine Histidine 4.5877 4.6715 4.6608 4.5297 4.7692 4.6937 4.6042 4.7322 4.6109 4.3795 4.5220 4.5726 4.5809 4.5918 5.3750 4.6555 4.7362 4.4147 4.5958 4.5151 4.3332 4.5867 4.7371 5.1077 4.7335 4.4829 4.7405 4.4519 4.4800 4.4450 4.4838 4.3565 4.5485 4.3503 4.5876 4.4367 4.3249 4.6448 4.1448 4.9556 4.5096 4.6095 4.4912 4.5145 4.6394 4.3655 4.4669 4.7859 4.4416 4.4771 4.4928 4.7196 4.5989 4.4048 4.6742 4.6681 4.8044 4.5722 4.4271 Homocysteine Homocysteine 3.2843 2.9911 2.8273 3.0986 2.7733 3.0181 2.8006 2.7570 2.8883 3.4001 2.9650 2.7148 2.9000 2.8245 2.8423 2.8836 3.4432 3.0260 2.9014 2.9486 3.0206 2.9084 2.9431 3.1834 2.8157 3.6366 2.7933 3.1025 2.8097 2.9385 2.9445 2.8187 3.1389 3.3624 3.3145 2.7418 3.0224 2.8898 3.3807 3.3643 2.8782 2.9062 2.7608 2.6618 2.9063 2.7566 2.8688 3.2808 3.4371 2.9544 3.2502 3.0750 2.9113 2.6691 2.9388 2.9837 2.8420 3.1904 2.9884 Homogentisate Homogentisic acid 3.9109 5.5604 3.7209 4.0774 4.2995 3.9513 3.6960 4.0809 3.9165 4.4703 3.9087 4.0153 4.1000 4.1365 3.7247 4.0118 4.6439 4.0603 4.5990 3.8216 4.0626 3.7742 3.9667 2.8179 4.0182 3.2687 2.9651 4.6713 3.0730 4.1143 3.5537 3.3695 2.9729 3.2239 3.7747 3.3754 3.6336 3.0841 3.0656 4.6479 3.5412 3.4955 3.2834 2.9476 3.1946 3.2139 4.5632 4.4208 2.8802 3.5129 3.3570 3.9476 3.7267 3.0038 3.4026 2.6802 4.0826 3.6531 3.9981 Homoserine Homoserine 4.2684 4.4705 4.3827 4.7938 4.3329 4.4150 4.4375 4.4504 4.4692 4.3990 4.2139 4.2856 4.2300 4.1594 5.0417 4.4271 5.2765 4.0682 4.3830 4.5211 4.1401 4.3151 4.6544 4.7816 4.3048 4.5683 4.4569 4.0963 4.4144 4.0617 4.3677 4.0779 4.4806 4.7641 4.5014 4.0436 4.1608 3.9436 4.2589 5.2843 4.0811 4.2038 4.3216 4.2528 4.2175 4.5056 4.3284 5.1139 4.5248 4.4558 4.1464 4.7266 4.4250 4.1464 4.2447 4.5781 4.5875 4.3715 4.6488 Hydroquinone Hydroquinone 3.1236 3.6386 3.2652 3.4583 3.4155 3.1637 3.9587 3.2450 3.3929 3.8619 4.9309 3.1454 3.0554 3.1645 3.0585 2.9551 3.7856 3.1826 4.2057 3.1366 3.4769 2.9227 3.2862 2.7118 3.3737 2.9699 3.0522 3.1713 2.9533 2.9622 2.9721 2.9700 2.8518 3.6349 3.3831 3.2755 3.3008 3.0480 4.3907 3.8508 2.8287 2.9027 2.9898 2.7322 2.8224 2.7475 3.8034 3.6482 2.8407 2.8642 3.1929 3.1795 3.1552 2.8707 3.5569 2.7929 3.1253 3.0380 3.2911 Hydroxy-FA (12:0) 3.4668 3.5374 3.3760 3.7084 3.3564 3.3598 3.4802 3.5729 3.4874 3.0082 3.5425 3.5395 3.3598 3.2931 3.6088 3.4267 4.4275 3.3830 3.2942 3.3689 3.7835 3.4516 3.6053 3.4928 3.5081 3.9703 3.4220 3.4704 3.3296 3.2600 3.4494 2.9908 3.7122 4.1119 3.4497 3.5108 3.4562 3.3899 3.6073 4.4380 3.1304 3.5152 3.0723 3.8134 3.4337 3.6424 3.1485 4.0871 3.6516 3.7098 3.3780 3.7902 3.4803 3.4086 2.7752 3.4800 3.7122 3.5868 3.6146 Hydroxy-isocaproate 2-Hydroxyisocaproic acid 4.3837 4.6067 4.5181 5.3436 4.4823 4.5600 4.3448 4.5512 4.7537 4.0571 4.5677 4.6960 4.6284 4.3816 4.3459 4.5480 5.4234 4.4004 4.3091 4.6460 5.1825 4.6632 4.7400 4.3572 4.7083 4.3099 3.7202 4.6455 4.3859 5.0991 4.7832 3.9054 4.3894 4.3988 4.8685 5.0454 4.7580 4.3823 4.5478 5.8608 5.1309 4.7882 3.9440 3.5933 4.1552 4.2110 4.1465 5.7812 4.2054 4.2677 4.8295 4.5173 4.7282 4.6782 4.3587 3.9590 4.1742 5.1301 5.1572 Hydroxykynurenine Hydroxykynurenine 3.0669 3.2735 3.5074 2.9956 3.4444 3.4133 3.3866 3.5964 2.9231 3.2398 3.0224 3.3481 3.5058 3.6201 3.2551 3.3962 3.3287 4.8010 2.9149 3.3108 3.8375 3.3052 3.1992 3.0944 3.4616 2.8170 2.7770 3.7301 2.8061 2.7233 3.9614 2.7615 2.7965 2.9733 3.1599 3.4479 3.3462 3.0072 3.0729 3.2660 2.6196 2.9850 2.7962 2.7100 2.8444 2.5493 2.7830 3.1516 3.3606 2.5317 2.6615 3.1206 3.1321 2.2943 2.1875 2.5517 3.0552 2.9220 3.2014 Hydroxyphenyllactate Hydroxyphenyllactic acid 4.5384 5.1971 4.8865 5.8259 5.9811 5.1632 5.0229 5.4426 4.9341 4.5493 5.1205 5.9549 4.8198 4.9221 4.5756 4.7673 5.3850 5.5510 4.6082 5.4439 5.5199 4.5715 4.7783 4.7757 5.1906 4.4159 4.0695 5.0981 4.6450 4.8234 5.3064 4.5221 4.7975 4.7961 5.6649 5.0827 5.2369 4.3460 4.7121 6.8291 4.6681 4.9139 4.0241 4.0496 4.4080 4.6742 4.6088 5.8478 5.0712 4.8883 4.8073 4.9528 4.8724 4.6956 3.8374 4.3277 4.8409 4.8935 5.2082 Hyocholate Hyocholic acid 1.7923 2.1616 2.1561 3.2535 1.9637 2.3880 2.2183 1.8764 2.2727 2.6525 1.9505 2.1509 1.6126 2.4696 2.1036 2.3234 3.4171 2.4431 3.3583 2.5658 2.8334 2.6634 2.3663 2.4189 2.1200 2.6693 2.1535 1.9640 2.3259 1.6668 1.7191 1.8971 2.9686 2.7583 2.6556 2.0030 2.0856 2.1124 2.7061 3.5970 1.4163 2.3328 2.3330 2.3719 2.4820 3.3853 2.9726 3.4229 2.6783 2.0920 2.0876 2.7233 1.8184 2.0240 2.7142 2.7924 2.1185 2.6016 2.8331 Hypotaurine Hypotaurine 3.5951 3.2733 3.3492 3.0687 3.3205 3.1146 3.1971 3.1633 3.6621 3.8395 3.1657 3.0566 3.2360 2.9552 3.4337 3.1165 3.2692 3.3658 3.6488 3.2826 3.5279 3.2380 2.9724 3.6775 3.4913 3.5572 3.7174 3.7106 4.0073 3.8054 3.6801 4.3438 3.8976 3.4452 3.4713 3.3671 3.8678 4.0464 3.9846 2.8155 3.4840 3.6394 3.0991 4.0961 3.6554 3.9601 3.0708 3.7558 3.6746 4.0008 4.1574 3.3657 3.2621 3.3223 3.6190 3.6851 4.2198 4.3524 3.2406 Hypoxanthine Hypoxanthine 7.0762 7.0078 7.2188 6.4887 7.0927 7.2935 7.3133 7.2643 6.7685 7.1998 7.0651 7.2484 7.3403 7.2105 6.7150 7.3651 7.3114 7.0964 6.8268 7.1558 7.2550 7.2066 7.3322 6.9264 7.3744 6.9188 6.1856 6.9666 6.8510 6.9477 7.0072 6.7167 6.9123 7.0105 6.8307 6.8114 6.5825 6.8290 6.7997 6.7216 7.0997 7.0529 6.7079 6.4366 6.6759 6.4882 6.5955 6.6968 6.7198 6.6441 6.8500 6.5451 7.1072 7.0147 6.8420 6.8571 7.0602 6.8548 6.6172 Indole-3-acetate Indoleacetic acid 2.8044 3.2308 2.8267 2.9447 2.7256 3.1899 2.7767 3.0994 2.9474 3.4098 2.6793 2.8402 3.1179 2.8776 3.1277 3.1879 3.1611 3.0709 3.6979 3.1507 2.8750 2.9231 2.9957 2.7258 2.8094 2.5046 2.6495 2.4125 2.7950 2.6193 2.2834 2.6831 2.5906 3.0120 2.8806 2.2776 2.8025 2.4372 2.5420 3.0672 2.3121 2.6255 2.7945 2.6081 2.6114 3.2763 3.7782 3.1966 2.6368 2.6256 2.6273 2.6357 3.1015 2.5287 2.9939 2.5616 2.6345 2.8792 3.0542 Indole-3-carboxylate Indole-3-carboxylic acid 3.6343 3.8639 3.1246 3.5641 2.8926 3.2345 3.2759 3.1305 3.2983 3.7044 3.1561 3.3123 2.9720 2.7807 3.6490 3.2822 3.8436 3.8097 3.9395 3.2006 3.7276 3.0269 3.0885 3.7920 2.9639 2.6336 2.8073 2.4676 2.7567 2.7467 2.7081 2.6397 2.8525 2.9986 3.0047 2.4938 2.8869 2.6692 2.5398 3.8963 2.6644 2.8075 2.6313 2.5785 2.5577 2.6604 3.8720 3.5287 3.3711 2.6057 2.6569 3.1746 3.8083 2.4808 3.1825 2.4936 2.9715 2.7179 3.0365 Indole-3-ethanol Tryptophanol 2.7437 2.7588 2.3565 2.8626 2.5339 2.5681 2.5161 2.3753 2.6691 3.0778 2.8643 2.5334 2.1876 2.5180 2.3619 2.2392 3.2998 2.7184 3.8376 2.3947 2.6833 2.4470 2.5064 2.4554 2.2328 2.9264 2.7847 2.5734 2.7505 3.7064 2.1765 2.5421 2.7375 2.7529 2.7187 2.3908 2.2043 2.5208 2.4526 3.4823 2.3080 2.3177 2.9454 2.6045 2.3850 2.5632 3.3561 3.0345 2.5802 2.8820 2.4587 2.8208 2.6173 2.3941 2.9421 2.4343 3.2041 2.2131 2.9922 Indoleacetaldehyde Indoleacetaldehyde 2.4010 2.7224 2.7832 2.6065 2.6787 2.3820 2.4979 2.3952 2.6207 3.2833 2.7606 2.3070 2.3639 2.4101 2.6128 2.4802 3.4612 2.9413 3.7438 2.7394 2.9370 2.2958 2.2999 2.3944 2.4996 2.4897 2.4742 2.5561 2.1142 3.1889 2.6210 2.2779 2.4535 2.1960 2.1015 2.2000 2.4289 2.2048 2.2023 3.2779 2.0393 2.1769 2.5439 2.1239 2.3671 2.1977 3.4164 2.8871 2.3677 2.1558 2.0124 2.2781 2.2994 2.1416 3.1418 2.3582 2.2200 2.3357 2.6143 Inosine Inosine 7.6185 6.7182 7.3255 6.9855 7.2177 7.1106 7.3972 7.4364 7.7819 6.6655 7.3093 7.2739 7.4622 7.3415 7.2980 7.2731 7.2980 7.2156 7.4299 7.0756 7.2980 7.2100 7.2438 7.3396 7.4205 7.5711 6.6067 7.3017 7.0526 7.4598 7.1706 6.8967 7.6971 7.8772 7.4477 7.2601 7.1224 7.1793 7.6070 7.3161 7.3873 7.5878 7.2583 7.2004 7.0699 7.1120 6.3148 6.3953 7.2988 6.9234 7.1442 6.9050 7.1724 7.1400 6.7508 6.9670 6.7079 6.8815 7.0990 Isocitrate Isocitric acid 5.6906 5.6917 5.2385 6.0082 4.7744 5.0063 4.5599 5.7559 5.3787 5.0655 5.9217 5.7339 5.5829 5.2266 6.0268 5.0296 5.4142 6.5893 6.5575 5.8551 5.8009 5.8343 4.8181 5.7791 4.8156 6.0588 6.9000 5.7971 6.5479 6.6521 6.2016 7.3218 6.1812 6.3516 6.3478 6.6963 6.1294 6.1143 6.7189 6.6970 6.1901 6.1246 6.0524 6.2407 6.5932 6.5311 7.6165 5.9178 6.0715 6.3944 6.0062 5.4404 4.9720 6.8760 6.5101 6.5820 5.4158 6.1208 5.9240 Isoleucine Isoleucine 6.6496 6.7095 6.6282 6.8828 6.6219 6.6767 6.7354 6.6985 6.4347 6.4644 6.4862 6.6445 6.7150 6.6170 7.2176 6.7366 6.6466 6.4294 6.6834 6.6710 6.7323 6.7346 6.6547 7.1184 6.5550 6.4984 6.5379 6.6014 6.6189 6.4079 6.7380 6.1528 6.9218 6.9678 6.6677 6.5169 6.6702 6.4948 6.7849 7.3132 6.5892 6.6135 6.4239 6.0378 6.4215 6.7096 6.6623 6.9256 6.8247 6.5282 6.4607 6.7298 6.6317 6.3867 6.8204 6.5962 6.5047 6.6491 6.5556 Isovalerylcarnitine CAR 4:0;3Me 5.5245 5.7431 6.4968 5.7375 6.1632 6.0637 5.9853 6.0773 5.4525 6.6135 6.3653 6.0872 6.1869 6.2883 5.9080 6.0956 5.2757 5.7607 5.5383 5.7103 5.1596 6.3050 6.2305 5.5063 6.4168 4.8399 3.9757 5.6309 4.4955 6.0778 5.7998 5.3879 4.6072 4.6840 6.1980 5.9254 5.7925 5.3187 4.8241 5.7922 5.6329 5.2011 4.7453 4.5940 4.9562 4.1915 4.7933 5.4522 4.4243 4.7913 5.1315 4.8650 6.1746 4.7659 5.0238 4.2581 5.0499 5.6025 5.5677 Itaconate Itaconic acid 3.5306 3.9128 3.3209 3.6921 3.3886 3.5898 3.3705 3.5049 3.9322 4.6526 3.4802 3.7338 3.5171 3.3026 3.4960 3.7983 4.4312 3.4471 4.8826 3.5072 3.6284 3.4277 3.9450 3.2269 4.1023 3.8379 3.5645 3.4812 3.4147 3.2892 3.3102 3.5087 3.7370 3.9284 4.0387 3.4322 3.8411 3.2856 3.4784 4.4145 3.3710 3.8301 3.5336 3.4898 3.8760 3.4770 4.5226 4.1749 3.5294 4.3091 3.6931 4.2289 3.5226 3.2240 3.9913 3.2741 4.0094 3.4257 3.9393 Ketoleucine Ketoleucine 4.3527 4.3273 4.1896 6.4540 4.3219 4.4826 3.9378 4.6699 4.4151 4.0010 4.2047 4.2887 4.2030 3.7908 4.2431 4.0337 5.2458 4.1916 4.7736 4.1584 3.7588 4.3400 4.3190 3.9058 3.7720 5.0324 4.3306 3.8624 4.6454 4.3067 4.3864 4.2316 4.9132 4.7275 5.7558 4.5369 4.4972 4.1223 5.0472 7.1115 4.5236 4.5833 5.1143 3.9471 4.7085 5.3349 4.8681 6.2833 4.7341 4.4703 4.2133 5.2718 4.5443 4.2114 4.8005 4.2445 4.7068 5.1842 5.8534 Kynurenine Kynurenine 4.3234 4.5351 3.9293 4.5220 4.2181 4.3117 4.3186 4.7462 4.6646 4.5931 4.6033 4.5593 4.4466 4.4244 4.3979 4.4832 4.8012 4.7748 4.6800 4.7044 4.6784 4.1939 4.3963 4.1453 4.3921 4.7106 4.9690 4.4729 4.5472 5.1640 4.8507 4.7513 4.8310 4.3588 4.9089 4.4818 5.0365 5.3183 5.0239 5.0646 4.5571 4.7980 4.9387 4.5224 4.5966 4.7301 4.8798 4.6422 4.6814 4.4717 4.9761 4.5936 4.4451 4.6825 4.4775 4.5135 4.7025 5.5317 4.9802 Lactate Lactic acid 6.9802 7.3327 7.2413 7.5794 7.0036 7.1907 7.1787 7.2873 7.3988 7.6995 7.2700 7.2687 7.3941 7.2101 7.0933 7.2490 7.5387 7.2454 8.1897 7.3378 7.8059 7.1015 7.2221 7.2463 7.3678 7.0193 6.9948 7.4256 7.4760 7.3133 7.4035 7.1098 7.3939 7.6091 7.3874 7.3775 7.3189 7.2906 7.2651 8.2467 7.4062 7.4680 7.0452 6.9216 7.2307 7.3176 7.9682 8.0084 7.4682 7.2908 7.3047 7.4196 7.2616 7.3199 7.7182 7.3121 7.1750 7.1868 7.2743 Lactose Lactose 2.6479 3.2478 2.7850 3.0090 2.9889 2.9448 2.8535 2.9551 2.9822 3.7131 2.8406 3.2601 3.0048 2.5834 2.8496 2.9593 4.3913 3.0077 3.7968 2.6974 3.7725 2.7330 3.5638 3.2922 3.1588 3.0094 3.3847 3.1292 2.8054 4.4566 2.6702 3.1852 3.0237 2.9226 2.9567 2.7765 3.1409 2.8553 2.7656 3.3753 3.2876 2.8562 3.4327 3.1088 3.3199 3.3765 3.7017 4.0303 3.3066 3.8016 3.1775 4.4837 2.9817 2.9178 3.4051 3.0662 4.1211 2.9453 3.0278 Lactoylglutathione S-Lactoylglutathione 3.2071 3.1615 3.3605 3.2446 3.1666 3.2535 3.4344 3.0887 4.3614 4.5160 3.1454 3.0546 3.0139 2.8957 3.1536 2.9725 3.7878 3.5506 4.0714 3.2191 3.9919 3.2024 3.1821 3.1157 3.3734 4.4707 4.2197 3.7398 5.6127 3.8421 4.1697 4.0042 3.6903 4.6491 3.7561 3.8871 4.7239 4.0231 3.7291 3.6013 3.4594 4.3334 4.1896 3.2491 4.0133 4.7142 3.7765 3.4014 4.0090 4.5174 4.1812 3.5435 4.1704 4.5479 3.4434 4.7261 3.2455 4.0059 3.8352 L-DOPA DOPA 3.9590 4.1719 3.8747 3.8102 3.3676 3.5334 4.0250 3.9015 3.8333 3.5548 4.3206 4.2630 4.3136 4.0813 4.4845 3.9432 3.9647 4.6522 3.5483 4.5629 3.9037 4.3001 3.4394 4.1665 3.7151 4.4735 4.8845 4.5791 4.7448 4.7528 4.3563 4.7710 4.5144 4.5726 4.3029 4.9754 4.4679 3.9969 5.1920 4.0029 4.7283 5.0476 4.6168 4.6350 4.8172 4.9899 3.7017 4.0299 4.3707 4.8214 4.6516 3.8807 3.5121 5.0585 4.0721 5.0023 3.5433 4.4627 4.4618 Leucine Leucine 6.6493 6.7086 6.6281 6.8826 6.6211 6.6767 6.7353 6.6986 6.4347 6.4603 6.4861 6.6445 6.7151 6.6136 7.2148 6.7363 6.6464 6.4294 6.6836 6.6688 6.7325 6.7346 6.6538 7.1156 6.5550 6.4981 6.5326 6.6011 6.6182 6.4069 6.7382 6.1533 6.9214 6.9670 6.6675 6.5168 6.6701 6.4950 6.7845 7.3120 6.5894 6.6134 6.4240 6.0375 6.4217 6.7096 6.6622 6.9230 6.8245 6.5257 6.4594 6.7288 6.6317 6.3865 6.8205 6.5959 6.5040 6.6488 6.5550 Linoleate Linoleic acid 3.0410 2.0793 2.4202 2.8471 2.2898 2.3545 3.4581 2.9415 3.7921 2.7518 2.1816 2.9370 2.3575 2.6100 4.2385 2.6841 3.7592 2.2291 3.1472 3.3785 2.1287 4.5361 2.2627 4.5986 2.2796 4.7311 4.6834 2.3061 3.2087 2.3222 2.3236 2.9512 5.1449 4.5432 2.3893 2.4797 2.4241 3.3868 4.4269 3.7923 2.1495 3.3123 4.5842 4.9998 4.4017 4.2712 3.2751 2.8575 4.4683 3.3379 3.4378 3.6039 2.3072 3.4098 2.5578 4.7070 3.3959 2.0649 3.7193 Lithocholate Lithocholic acid 1.9634 1.8213 1.3771 1.9817 1.7955 1.7570 1.4992 1.9466 2.1314 3.2737 1.7859 1.7132 1.5474 1.6191 2.0974 1.6860 2.6688 1.8342 3.1694 1.8307 2.7173 1.8953 2.0785 2.0012 1.7614 1.9210 2.0937 1.8392 1.4106 1.7709 1.7688 2.2470 2.6069 2.2615 1.8414 1.5642 1.7233 1.6140 2.2793 2.6190 1.2671 1.6224 2.6168 2.5377 1.9712 1.9167 3.0965 2.0057 2.2543 1.9662 1.4774 2.2126 1.2866 1.5256 2.7570 2.4884 2.2754 2.0737 2.0092 Lumichrome Lumichrome 3.6659 3.9899 4.1888 3.2030 4.1602 4.0218 3.9641 3.9760 3.4994 4.0374 4.0969 4.3478 4.2467 4.0195 3.5169 3.9110 4.0859 3.6521 4.5076 3.8945 3.5764 3.8491 4.3727 3.0020 4.3222 3.1681 3.0569 3.5777 2.9538 3.6287 3.2853 3.0001 2.9207 3.0202 3.6460 3.7450 3.5350 3.3580 2.8402 3.8241 3.6659 3.1953 2.8380 3.0174 3.0014 3.0901 3.9181 3.7930 3.0137 3.1602 3.3754 3.5414 3.8431 3.1965 3.6448 2.8485 3.0698 3.5017 3.4409 Lysine Lysine 4.7578 5.1706 4.8603 5.0376 5.2886 4.8498 4.9564 5.0058 4.8441 4.3177 4.7397 4.9017 5.0341 4.7942 6.0990 4.9651 5.5532 4.6900 4.3929 4.9627 4.7538 4.9562 5.1187 5.4194 4.9778 4.8743 5.6728 4.7574 4.9875 5.1487 4.8517 4.6350 5.0512 5.0456 4.7189 4.6379 4.8733 5.1261 4.7223 5.6851 5.0894 4.6974 5.7919 4.9748 5.4966 5.0847 4.3987 5.3518 4.8263 5.0277 4.9873 4.9546 4.9418 4.9492 4.6572 4.9836 5.3898 4.7977 4.9169 Lyso-PC (16:0) LPC 16:0 4.9078 5.0608 5.2037 4.1797 4.7893 5.0731 5.2135 4.3132 5.0992 5.1662 4.8334 5.5154 4.8864 5.2389 6.8903 5.0338 6.6580 5.0019 4.1568 5.7876 4.3949 6.1533 5.1028 6.2649 4.9582 5.4895 6.1522 5.0006 5.6172 3.9959 4.9569 5.4827 7.2177 6.0187 4.7847 4.6387 4.4580 4.9701 5.9142 5.9498 4.9334 4.7489 6.6709 6.5082 6.4423 6.4821 6.7961 5.3342 6.5300 5.3160 5.1910 5.6807 4.7931 5.9857 5.5103 6.7313 5.2936 4.7189 6.0214 Lyso-PC (18:1) LPC 18:1 4.9363 5.2151 5.1035 5.0605 4.0183 4.1336 5.1425 3.7644 5.1576 4.7046 4.8662 4.8528 4.5942 4.8407 5.9754 4.4914 6.1375 5.4071 4.4070 5.5730 5.0254 6.1799 4.4605 6.0164 4.1771 5.5366 6.2075 4.4084 5.3916 4.4143 4.7197 5.4114 6.7790 5.5951 4.6010 4.2416 4.7101 4.6509 5.9083 6.3634 3.9472 5.0861 6.3099 6.1607 6.2967 6.2182 6.2990 4.6895 6.4108 5.2738 4.7114 5.4072 4.1944 5.7634 5.0041 6.7422 5.1470 4.1602 5.7150 Lyso-PE (16:0) LPE 16:0 3.9946 4.0759 3.9896 3.2695 3.5228 4.0668 3.8569 3.0854 3.2883 3.5404 3.8296 4.3012 3.6179 3.9479 5.2598 4.1566 4.4646 3.4517 3.2623 4.5118 2.9388 4.5601 4.0229 5.4277 3.5281 3.7845 3.6056 3.4043 3.3334 3.3064 3.0704 3.5327 4.2230 3.6343 3.1863 2.8460 3.1653 3.2170 3.5728 3.7300 3.1939 3.5181 3.7240 4.0289 3.9766 3.8512 3.9791 3.8679 4.3249 3.2877 3.4382 3.7905 3.6575 3.6129 3.5047 4.0839 3.8211 3.1911 3.9482 Lyso-PE (18:1) LPE 18:1 4.0439 4.0725 4.0663 3.6506 3.3904 3.5452 4.5277 3.2364 3.9827 3.9544 3.8620 4.5376 3.7721 4.4300 4.8385 4.2485 4.6186 3.8814 3.1343 4.3227 3.5375 5.6511 3.4999 5.0825 3.4801 4.4551 4.3940 3.0790 3.7463 2.7682 3.3126 3.5873 4.9049 4.0976 3.5084 3.0611 3.0680 3.5757 3.9775 4.5034 2.8602 3.6238 4.2027 4.5179 4.2273 4.2131 4.6903 3.7999 4.5723 4.0735 3.6933 4.0378 3.7066 3.6733 3.6442 4.4010 4.3470 3.1644 3.9485 Malate Malic acid 6.8027 6.8489 6.8412 6.4742 6.7240 6.7404 6.7466 6.8078 6.4659 6.7462 6.7216 6.8833 6.7699 6.5915 6.9219 6.7641 6.7915 6.7107 7.0320 6.8229 6.4789 6.6438 6.8149 6.8543 6.5543 6.6173 6.9372 6.5538 6.8711 6.7876 6.2852 7.0323 6.8794 6.7581 6.5259 6.5309 6.4658 6.8029 6.9734 6.6304 6.7169 6.8396 6.9299 6.7653 6.9880 6.6288 6.8229 6.9518 6.6910 6.6965 6.6903 6.5767 6.7509 6.7446 6.9856 6.8191 6.7415 6.6325 6.8663 Maleate Maleic acid 3.5006 3.5718 3.5299 3.2644 3.4732 3.3466 3.3812 3.4949 3.3720 3.9634 3.4977 3.5331 3.7581 3.5165 3.4784 3.5907 3.7093 3.6761 4.5604 3.5892 3.7683 3.4350 3.4320 3.3334 3.2850 3.2702 3.5286 3.3043 3.3632 3.7039 3.1144 3.3352 3.3094 3.4654 3.5189 3.5046 3.3212 3.4967 3.4618 3.6861 3.2809 3.3434 3.3094 3.3099 3.5388 3.3356 4.3714 3.6059 3.3436 3.4873 3.3240 3.2893 3.2923 3.5246 3.7378 3.5691 3.5481 3.3421 3.3162 Maleimide Maleimide 4.2410 3.7192 4.0274 3.8996 3.7324 3.9249 3.8389 3.7996 3.7696 4.3333 3.7912 3.9160 3.8321 3.9895 3.8286 4.0699 3.8669 4.0531 3.5156 3.7722 3.5066 3.8990 3.7484 4.0611 3.8352 4.0602 3.1725 3.2369 3.2028 3.2320 3.4732 3.1775 3.5304 4.0863 3.5116 3.1167 3.4319 3.2669 3.9456 4.2986 3.2524 3.4148 3.2965 3.2874 3.3900 3.4161 3.3675 4.2371 3.2808 3.3064 3.2687 3.8320 3.6134 3.1584 3.2792 3.1574 4.3055 3.4005 3.6974 Malonate Malonic acid 3.6331 3.6046 3.5757 3.7358 3.6721 3.5582 3.5063 3.4852 3.7229 3.8540 3.5800 3.5351 3.5044 3.2875 3.5983 3.6459 4.1936 3.5829 4.0317 3.4559 3.4692 3.4338 3.8359 3.4713 3.5371 4.0086 3.8510 3.5865 3.6901 3.4317 3.3960 3.3621 3.5201 3.9749 3.5822 3.6342 3.7739 3.5327 3.4173 4.2273 3.6028 3.5324 3.6321 3.7618 3.4801 3.5635 3.8589 3.9916 3.6781 4.0297 3.4660 3.9199 3.6589 3.5436 3.5753 3.4129 3.7862 3.3199 3.6533 Mannitol Mannitol 3.6250 5.4811 4.4238 5.2324 3.8536 4.5657 3.9806 3.8955 3.8988 4.4928 3.7669 3.8840 4.0531 3.8295 3.5617 3.9401 5.9084 4.1796 3.8974 4.2569 5.3737 3.8896 4.1354 3.8596 4.0761 4.0227 3.9904 4.5351 4.8330 4.8725 4.7410 5.2776 4.5857 3.9736 4.0068 5.0508 4.0104 4.0010 3.5818 4.4624 5.1876 4.1350 4.3464 4.6122 4.2972 5.3204 4.1982 4.6112 3.5397 4.1117 4.7865 4.3178 4.1420 4.6017 4.2653 4.0716 4.3269 4.1698 4.2234 Mesaconate Mesaconic acid 3.5820 3.8771 3.5011 3.7543 3.5675 3.5969 3.2999 3.4764 3.8440 3.7375 3.6258 3.7665 3.6163 3.3542 3.3515 3.8385 4.2738 3.5866 4.1878 3.4392 3.4432 3.4725 3.9303 3.0975 4.1160 3.8310 3.3571 3.5970 3.3590 3.7992 3.3009 3.4982 3.7139 4.0512 4.0129 3.5118 3.8795 3.2742 3.4891 4.4390 3.5754 3.8602 3.3785 3.5166 3.9157 3.5954 3.9093 4.0979 3.3903 4.2986 3.6666 4.2092 3.4365 3.4846 3.5902 3.3859 3.8346 3.4027 3.9476 Methionine Methionine 5.1276 5.4115 5.2428 5.4440 5.0795 5.3226 5.4262 5.3722 5.0048 4.8814 4.9921 5.3443 5.3984 5.2972 6.5771 5.4240 4.9390 5.2182 5.2767 5.4408 5.3324 5.5395 5.2057 6.3465 5.1098 5.2551 5.3639 4.7143 5.1309 4.8043 5.3652 4.8820 5.6171 5.5772 5.2307 4.8449 5.2305 4.9414 5.1515 5.7942 4.6598 5.2804 5.2666 4.9271 5.0643 5.4201 5.4009 5.1646 5.6584 5.1462 4.9702 5.1296 5.0470 5.1537 5.4899 5.3313 5.0997 5.0147 4.9005 Methionine sulfoxide Methionine sulfoxide 2.9443 3.5293 3.9941 4.1719 3.7135 3.7193 3.6582 3.3146 3.7247 3.9510 3.1189 3.4866 3.5257 3.2394 3.7116 3.5170 5.2120 3.0916 4.1681 3.4266 3.3656 3.3352 4.4046 3.3835 3.7917 3.3923 3.6882 3.4747 3.1092 3.2955 3.5794 3.2868 3.1880 3.5451 3.9494 3.2230 3.6388 2.9710 3.0137 4.8578 3.4302 3.0413 3.2103 3.2269 3.1442 3.4522 3.8822 4.7864 3.7091 3.4973 3.1759 3.8134 3.9260 3.2066 3.5251 3.2485 3.5774 3.5718 4.0266 Methyl jasmonate Methyl jasmonate 2.8995 2.7672 2.4996 3.0254 2.5095 2.6152 2.5356 2.7247 2.8413 3.4016 2.8031 2.8594 2.5772 2.6878 3.0747 2.6410 3.6618 2.6721 3.8475 2.9615 2.9241 3.1805 2.5089 2.7992 2.6095 3.1227 2.8411 2.6398 2.4371 2.3782 2.4048 2.5800 3.3808 3.3207 2.5648 2.4442 2.3268 2.3668 2.8105 3.6813 2.3433 2.6557 2.6392 3.0053 2.5264 3.1271 3.0984 3.2139 3.1466 2.8351 2.6831 3.1741 2.5286 2.5861 3.0704 2.8855 2.7993 3.0003 3.1925 Mevalolactone Mevalolactone 2.8644 3.3456 2.5686 3.1180 2.9970 3.0916 2.8082 3.2308 2.8926 2.7478 2.7489 3.1037 2.8591 2.7765 3.2915 2.9934 3.4479 3.3103 3.1177 3.1056 3.0909 2.7890 2.8575 3.2156 2.6537 2.7950 2.8441 2.8246 2.8797 3.0700 2.8724 2.9427 3.0629 3.0884 3.0175 2.8203 4.0276 3.1030 2.6783 3.5385 3.0299 2.7597 2.9823 2.5701 2.8147 2.9733 3.1001 3.1373 2.8573 2.9163 2.8209 3.3171 2.8669 3.0275 2.7319 3.1003 3.1527 2.8361 3.2256 Mevalonate Mevalonic acid 3.6928 4.2804 3.8526 3.8832 3.7751 3.7332 3.7815 3.7466 3.6234 4.1414 3.7808 3.8037 3.7105 3.5957 3.8954 3.7773 3.8633 4.0182 3.8376 3.8316 4.3031 3.7612 3.5228 3.5294 3.6779 3.6517 3.5258 3.5412 3.1566 3.2235 3.5090 3.8433 3.4316 3.8163 3.3399 3.1582 3.3438 4.1503 3.5703 4.2469 2.7426 3.3057 3.0834 3.7318 3.3857 3.3956 4.0155 3.8247 3.5941 3.4994 3.2565 3.4169 3.5994 3.2203 3.2411 3.3576 3.3786 3.3976 3.6426 Murideoxycholate Murideoxycholic acid 1.7923 2.2512 1.1775 2.5178 2.0847 2.0339 1.5370 3.0484 2.4198 2.5398 2.1875 1.9397 1.7134 2.2739 1.7026 2.1731 3.7461 1.8434 2.7974 2.1861 2.3149 2.0786 2.3833 2.0240 2.3038 2.6612 2.2635 2.0132 2.1837 1.5112 1.5302 1.9423 3.2259 2.3301 1.9686 3.1552 2.1120 2.2233 2.8946 3.0584 1.7514 2.8567 2.9431 2.2691 2.7487 3.5404 2.6571 2.8606 2.2721 3.2452 2.5717 3.3917 2.0056 1.9964 1.9238 3.1331 3.4213 2.2300 2.9266 N1-Acetylspermine N1-Acetylspermine 3.2245 3.4225 2.2425 3.6179 2.5225 2.7049 2.9058 2.8538 2.8883 2.9076 2.7185 3.1104 2.5362 2.7380 2.5807 3.0248 4.0310 2.7558 3.5277 2.3599 2.5086 2.5154 2.5494 2.6916 2.8445 3.0618 2.3515 3.3698 2.7796 3.0138 3.1411 2.9067 2.5526 2.5815 3.4116 2.3977 4.2684 3.4331 2.4738 4.5716 2.4584 2.6571 3.2087 3.3516 3.2167 3.4513 4.0262 4.7726 4.3829 3.4159 3.3699 3.4709 2.9084 3.3704 2.7098 3.1115 4.2765 2.7571 2.8114 N-Acetylalanine N-Acetylalanine 3.9431 4.1379 3.8722 5.2381 3.6365 3.8244 3.7086 4.0340 4.6841 5.4456 4.0168 3.9670 3.8499 3.6950 4.8613 3.7521 5.1440 3.9509 5.9217 3.8473 4.9799 3.9658 4.2821 4.6218 3.8324 4.9870 4.4504 4.2992 4.3742 4.0915 4.6246 4.1849 4.5640 5.0240 4.7588 3.9662 4.7601 4.2729 4.4792 5.8512 3.7802 4.3312 4.4632 4.4455 4.1845 4.8150 5.6086 5.5057 4.7947 4.3729 4.2482 4.9031 4.0435 4.0457 5.5096 4.2763 5.2504 4.3966 4.6883 N-Acetylarginine N-Acetylarginine 4.8855 4.5911 4.6758 3.8484 4.7997 5.0637 4.8297 5.1110 3.8999 3.8350 4.6125 4.8334 4.9989 5.1201 5.7741 5.0232 4.3378 4.5657 4.3790 4.8792 3.6589 4.5584 4.6491 6.1214 5.0274 4.2935 5.0130 3.3702 4.5236 5.5955 3.6982 5.4019 5.3908 3.9431 3.6027 4.3260 3.5359 5.1508 5.3472 4.5111 6.1291 3.9327 6.0263 5.5201 5.6008 5.2268 4.1104 4.1904 4.2774 4.9813 4.6084 3.8942 4.7207 5.1480 4.5163 4.4629 5.4131 4.4822 5.4311 N-Acetylasparagine N-Acetylasparagine 4.0885 3.8955 3.1480 3.7987 3.7079 3.6214 3.4641 4.1743 4.1531 4.2633 4.2917 3.8218 4.2889 4.0845 3.8976 3.7319 4.2022 3.9821 5.0451 3.8762 3.8839 3.5341 3.7433 3.7149 3.9962 4.1316 5.1365 3.8690 4.3884 4.3922 3.4966 3.9028 4.4933 4.4577 3.4769 4.5136 3.9953 5.2074 4.7034 4.2928 4.9769 4.3224 5.1400 4.7907 4.8561 4.8253 4.7891 4.0450 3.5010 4.2544 4.1225 3.9716 3.7490 5.0317 4.3675 4.8362 4.6088 4.2504 5.0692 N-Acetylaspartate N-Acetylaspartic acid 7.1756 6.7803 7.3267 5.9970 6.8759 7.0318 6.9950 7.0083 6.5871 7.4477 7.0696 7.0851 7.1912 7.2508 7.2588 7.2076 5.2624 7.2795 5.6033 7.0817 6.2562 7.1683 6.7085 7.5093 7.0224 6.2759 5.1692 5.7813 5.5129 5.4201 6.0859 5.4874 5.4155 5.8012 5.7599 5.7031 5.9858 5.9113 5.7271 5.5477 5.1874 6.0094 5.4055 5.5880 5.6306 6.0383 4.9914 5.2793 5.6444 5.8946 5.7136 5.3827 6.6362 5.2618 4.5617 5.7643 5.5977 5.1697 5.4254 N-Acetylaspartylglutamate N-Acetyl-Asp-Glu 5.0213 4.3809 4.9286 3.8009 4.5236 4.9307 4.8606 4.6404 4.4064 4.2765 4.6339 4.8123 4.9536 5.0814 3.9885 5.0627 3.0257 5.0673 4.0170 4.8157 3.3561 4.8168 4.5848 4.7887 4.7314 3.5296 3.4394 3.9124 3.4245 3.3551 4.1275 3.6268 3.4814 3.4642 3.4662 3.3902 3.7733 3.7197 3.7186 3.2751 3.3636 3.8307 3.5745 3.6228 3.4741 3.8993 3.7484 3.1191 3.3454 3.7423 3.4501 3.2953 4.5294 3.7306 3.4451 3.9321 3.4378 3.5296 3.4092 N-Acetylcysteine N-Acetylcysteine 3.4340 3.7761 4.5631 3.3083 3.8353 3.7963 3.4840 3.7354 3.9925 4.0645 3.5512 3.3958 3.5113 3.2575 3.2004 3.8397 3.5917 3.6514 4.7086 3.3548 3.5758 3.4647 3.4491 3.2899 3.3813 3.4142 3.5539 3.6949 3.0828 3.6682 4.0255 3.4599 3.4024 3.5283 4.2013 3.3909 4.1898 4.3252 3.2346 3.4804 3.5515 3.6825 3.1329 3.6481 3.5302 3.3991 4.1504 3.1888 3.8700 3.7131 3.3086 3.2318 4.1378 3.6397 4.0240 3.3693 2.8555 3.3301 3.5157 N-Acetylglucosamine N-Acetyl-D-glucosamine 4.1915 4.5156 3.7654 3.9509 3.9234 3.8790 4.2204 3.9201 3.9748 3.9083 3.8911 4.0523 3.8368 3.7719 4.3701 3.9754 3.9837 3.9497 3.8329 3.8910 3.4889 3.8490 3.8991 4.2243 3.9016 3.7883 3.9535 3.5514 3.5846 4.5851 3.4954 3.5711 3.8450 4.0466 3.8801 3.8018 3.7788 4.0823 4.2574 4.0775 3.7474 4.0070 3.7922 3.8460 3.5600 3.7480 3.7646 3.9477 3.9300 3.9457 3.6143 3.7343 3.8569 3.5495 3.9305 3.9082 3.8025 3.5067 3.5987 N-Acetylglutamate N-Acetylglutamic acid 5.9267 4.9968 6.1187 5.3778 5.5073 5.6875 5.4344 5.9043 4.7842 4.2036 5.3825 5.6637 6.0864 6.0719 6.1478 5.6743 4.4562 5.4652 4.8745 6.0270 4.5088 6.0831 5.6247 5.6529 5.6317 4.8526 4.9616 5.0060 4.9201 5.4724 5.3723 4.6046 4.9987 4.9031 4.8858 4.9911 5.0082 5.6606 4.7604 4.9944 5.3368 4.9480 5.2959 5.0819 5.3036 5.0783 4.8971 4.7512 4.7775 4.7222 4.9157 4.4015 5.3638 5.2943 4.4500 5.1564 4.8870 4.8584 5.2088 N-Acetylglycine N-Acetylglycine 3.6638 4.0894 3.1629 3.7751 3.5287 3.4660 3.1853 3.4107 3.5592 3.7514 3.5408 3.4967 3.3761 3.2592 3.9097 3.3663 4.2238 3.4571 4.0771 3.6716 3.5242 3.5025 3.3632 3.4007 3.2368 3.8740 3.7500 3.6421 3.4837 3.3172 3.3697 3.6812 3.7070 3.8322 3.6629 3.3872 3.4725 3.3711 3.5989 4.3358 3.4004 3.3025 3.3395 3.3995 3.4138 3.6036 4.0179 4.0404 3.5254 3.5260 3.3086 3.9302 3.4396 3.2460 4.2043 3.4976 3.5690 3.6046 3.6464 N-Acetylleucine N-Acetylleucine 4.2256 4.2009 4.2154 4.1215 3.4490 4.3091 3.7149 4.3734 4.1000 3.3030 4.6733 4.1909 4.6296 4.0223 5.6755 3.8767 4.3941 4.0231 3.8120 4.1734 3.2937 3.6414 4.4550 4.5335 3.9802 3.4690 4.3689 4.3156 4.2838 5.2478 3.7928 4.0129 4.1484 3.7924 3.7531 5.1462 4.1403 5.3812 4.6826 4.5127 5.8859 4.7852 4.7135 3.6870 4.6904 4.1812 3.4215 4.2777 3.2204 3.7920 4.4055 3.9300 4.0978 5.0852 4.2584 4.2721 4.1876 4.9451 5.1689 N-Acetylmethionine N-Acetylmethionine 3.9285 4.2094 4.4989 4.4864 3.5922 4.4235 3.8481 4.1364 4.4634 3.7718 3.9455 4.0416 4.2726 3.9794 6.8155 3.9690 4.0882 4.0650 4.0852 3.9406 4.3016 3.5339 4.5195 5.7122 3.8705 3.8345 3.8915 4.4303 3.8282 4.3057 4.7698 3.7270 4.0854 4.0198 4.9251 4.5258 4.7782 4.3154 4.2210 4.7277 3.8470 4.0898 4.1377 3.7052 3.6481 3.9684 3.8056 4.1120 4.3449 3.8649 4.3388 3.8846 3.8481 3.9466 3.7052 3.5156 4.0983 4.1375 4.3166 N-Acetylneuraminate N-Acetylneuraminic acid 5.9578 6.1796 5.7105 6.1527 5.6749 5.4674 5.6391 5.9543 5.9796 5.1892 6.2642 5.8427 6.0137 5.6731 5.6622 5.7187 5.7946 6.2508 4.7357 5.7098 6.1464 5.8000 5.7609 6.2013 5.8315 5.8909 6.6098 6.2863 7.2206 6.5709 6.5698 7.0466 6.1871 6.0447 5.4497 6.6797 6.5664 6.4001 6.6301 5.6971 6.5708 6.2437 6.8938 6.9282 6.3232 6.2835 6.9697 6.0440 5.7177 6.2394 7.0488 6.6510 5.8220 6.8187 7.1390 7.2665 6.4504 6.7159 5.7052 N-Acetylornithine N-Acetylornithine 3.5986 3.4591 2.9094 4.0930 2.9630 3.0248 3.2211 3.4794 3.0751 4.3532 3.8491 3.3457 3.6270 3.1341 3.5718 3.0734 4.8195 3.0906 3.4685 3.2636 4.0742 3.0248 3.5443 4.1302 4.4213 4.8317 3.9733 2.8692 2.8362 3.8602 3.2637 3.4226 2.9529 5.1361 2.8202 2.7393 3.2728 3.5109 4.9274 3.5160 3.4440 3.4217 4.0443 3.7124 3.6504 2.9267 3.4359 3.5245 3.2598 3.3500 3.1538 3.1437 2.9055 3.6617 3.6748 3.0990 3.4666 3.1634 3.6162 N-Acetylphenylalanine N-Acetylphenylalanine 4.1100 4.3576 4.2956 3.9887 3.8231 4.0335 3.7359 4.8143 3.8568 3.5800 4.9912 4.7116 4.2178 4.2317 4.0435 3.9998 4.4377 5.2768 3.7057 4.2519 3.7326 3.8097 4.3217 3.2854 3.9920 3.7666 3.5382 3.8809 3.9988 5.3094 3.7344 3.8685 3.0348 3.8093 3.5735 4.4009 3.6784 4.8766 3.8458 4.6897 5.0170 4.2876 3.7904 3.8869 4.8120 4.4267 3.4892 4.3429 3.5633 3.9217 3.4474 3.9321 3.9678 4.8739 3.6860 3.9936 4.0872 3.7079 5.0383 N-Acetylproline N-Acetyl-proline 3.1632 3.5858 3.5601 3.9021 3.0604 3.3768 2.8506 3.4167 3.3315 3.7241 3.7736 3.5779 2.9450 2.7830 3.0450 3.0882 3.9065 3.8314 3.5797 3.0127 2.8696 2.9476 3.2076 3.0529 3.2338 4.8702 2.8816 3.0714 2.9460 3.2042 3.1935 3.1206 3.0159 3.4657 3.2003 2.8906 3.1138 3.0564 3.3323 3.9473 3.0457 2.9596 2.8567 2.9748 3.0515 2.9577 3.5395 3.8424 3.1915 3.0408 3.1659 3.5570 3.5477 2.9753 2.9640 2.9482 3.5566 3.6061 3.4682 N-Acetylputrescine N-Acetylputrescine 4.0377 5.0442 3.3979 4.3539 3.7919 4.0066 3.6259 4.2098 3.7542 3.7101 3.7410 4.1362 3.5784 3.7378 3.9693 3.9321 4.3175 4.5362 4.6543 3.8980 3.5088 3.5702 4.1432 3.6773 3.7050 3.9244 3.7666 3.4567 3.1355 3.6599 4.3235 3.2734 3.7755 3.7107 3.5888 3.0316 3.8046 3.4586 3.4649 4.2260 3.1864 3.5631 3.0527 3.7560 3.4909 3.5587 4.4346 4.0319 3.5828 3.4541 3.3799 3.8429 4.2673 3.3077 3.1848 3.1086 3.6621 3.3753 3.6402 N-Acetyltryptophan N-Acetyl-tryptophan 3.9852 7.1875 4.0881 5.7372 4.1969 4.1685 3.9407 7.2078 6.9176 3.6988 7.5917 7.3816 3.9275 4.0771 3.9062 3.9638 4.5859 7.6054 4.0407 6.6337 6.6410 4.8697 4.2432 6.7222 6.8878 4.2275 3.4722 6.3387 4.3586 5.3675 4.3198 4.0587 3.4752 4.0601 3.4888 6.0091 6.6350 4.6607 6.2505 6.6299 4.5930 4.0147 3.0693 3.7109 4.8529 4.2546 3.7038 6.5608 6.0621 5.9834 3.6503 3.6485 4.2899 6.4872 3.9477 3.6032 5.1978 4.3455 5.2392 NAD+ NAD 6.3566 6.3094 6.3408 5.5591 6.5102 6.5800 6.2902 6.1997 5.7182 5.6965 6.4372 6.3331 6.5794 6.4220 6.1752 6.6962 4.7576 6.7502 5.8051 6.4139 5.5249 6.6144 5.9682 5.9973 6.6405 4.8206 6.0684 5.7788 6.5496 6.5245 5.9888 6.2865 4.5251 4.6725 5.5015 6.3253 5.7328 6.1799 6.2299 4.9458 6.5136 6.0517 5.8927 6.1665 6.1674 6.2182 6.3941 5.7971 6.3025 6.1583 6.5569 5.5076 6.0698 6.3351 5.9913 6.1399 6.0014 6.1119 5.7146 NADPH NADPH 3.0832 3.3554 2.8827 3.2840 3.1204 2.9711 2.8372 2.8361 3.1805 3.8742 3.2719 2.8983 2.8988 3.0563 3.0162 2.8575 4.0322 3.0770 4.5869 3.0181 3.4241 2.8602 2.9275 2.4714 2.9803 3.1540 2.7813 3.2466 3.1221 2.9738 2.8477 3.0738 2.7844 3.0941 3.1048 2.9081 2.9520 2.8580 3.1199 3.7142 2.8659 2.6885 3.1478 2.6292 2.7957 3.1392 4.2669 3.6899 2.8258 3.2755 2.9896 3.4270 3.1800 2.7447 4.5288 2.7823 3.2397 2.8782 3.3243 N-alpha-Acetyllysine N(2)-Acetyllysine 5.0303 4.8617 4.8989 3.9301 4.8573 5.3540 4.9974 5.2766 3.8086 4.4047 5.0276 4.7967 5.4066 5.5382 5.2266 4.8695 3.9824 4.8216 4.1584 4.9930 3.9492 4.7292 4.5502 4.9231 4.9130 4.2716 5.8492 3.6292 4.4354 5.3284 3.8701 4.9075 5.0987 4.1960 3.8011 4.3143 3.5990 5.6068 4.8900 4.4539 5.9494 3.7570 6.1529 5.7271 5.7402 4.7281 4.1953 4.2054 3.8803 4.6040 4.0406 3.8612 4.8218 4.9123 4.1602 4.3329 5.1477 4.3018 5.1840 N-Formylglycine N-Formylglycine 3.5609 3.3161 3.2166 3.6258 3.2173 3.3339 3.3039 3.1831 3.4629 4.0245 3.2256 3.3274 3.1431 2.9904 3.2171 3.3949 3.8385 3.1344 4.4296 3.3923 3.4972 3.3106 3.3834 3.0455 3.2019 3.9224 3.2939 3.5380 3.4016 3.1656 3.0835 3.5883 3.3108 3.8756 3.5662 3.1760 3.3284 3.1345 3.3646 4.0291 3.6438 3.2027 3.2377 3.6097 3.3140 3.8292 4.2117 4.0059 3.3776 3.6832 3.3299 3.8072 3.3932 3.0385 4.0740 2.9532 3.6699 3.2325 4.1121 N-Formylmethionine N-Formylmethionine 3.1145 3.9304 3.6505 4.1891 3.4951 3.6198 3.6276 3.4894 4.0418 4.0861 3.7850 3.7895 3.8831 3.7381 4.5061 3.6796 3.7879 3.8815 4.1846 4.0482 4.0037 3.9893 3.3851 3.4565 3.6268 4.3576 3.8298 4.3526 4.1261 3.6348 4.1820 3.9973 3.8724 4.4136 4.1866 3.8855 4.0650 3.8307 4.2263 4.7524 3.4618 3.9563 3.4680 3.8360 3.8757 4.1930 3.8882 3.9425 3.9917 4.2747 4.1008 3.9421 3.2746 3.4324 3.5053 3.5098 4.0115 3.7304 3.9807 Nicotinamide Niacinamide 6.7427 6.2114 6.3703 6.2820 6.2195 6.3965 6.5587 6.2981 6.3426 5.8812 6.2619 6.1808 6.3613 6.2478 6.1732 6.3294 6.2763 6.1409 6.1171 6.2105 6.1975 6.3299 6.4538 6.3102 6.2675 6.6436 5.8878 6.4190 6.2120 6.1759 6.2181 6.0880 6.5114 6.2663 6.5578 6.1883 6.4081 6.1038 6.5602 6.2345 6.4392 6.0401 6.0476 6.2138 6.0531 6.1213 5.5869 6.1283 6.2576 6.2403 6.2751 6.1970 6.2273 6.0494 6.0217 6.4483 6.1464 6.2292 6.1981 Nicotinamide hypoxanthine dinucleotide Nicotinamide purin-6-ol-dinucleotide 5.1194 4.1552 4.6773 3.8247 4.4842 4.4733 4.0437 4.8653 4.8328 4.3590 5.0846 4.7362 4.2699 4.5648 3.7600 4.9158 3.7832 4.8317 5.5047 4.9546 5.1096 4.8318 4.0277 4.4554 4.8679 5.0458 5.0943 5.5017 5.0285 5.1112 4.6335 6.3284 4.7354 4.3189 4.3046 4.9424 5.0626 4.8816 5.0103 4.3396 4.1801 5.2453 5.4154 5.5027 4.5664 4.9639 5.1882 4.7441 4.9469 4.5805 5.1825 4.2905 4.4746 4.9577 5.8359 5.2851 4.6591 5.1148 4.2398 Nicotinamide mononucleotide Nicotinamide ribotide 4.1371 4.4478 4.3619 4.3421 4.2604 4.5821 4.5043 5.0367 3.8379 3.7287 4.3131 4.7744 4.6309 4.7654 5.5367 4.9427 3.8565 4.0208 3.7067 4.7653 3.7900 4.9417 4.3573 4.9124 4.5510 4.7530 3.8631 3.3988 5.0185 4.5157 3.4954 4.3756 4.9183 3.5426 3.9220 5.1032 4.1163 4.3234 4.7040 4.1440 4.0788 4.4741 4.6072 4.9370 4.6592 5.0492 4.5623 4.7805 4.2500 4.4402 4.4662 4.4001 4.1085 4.5511 4.6303 4.0181 4.2702 4.6296 4.6969 Nicotinate Nicotinic acid 3.8649 3.9359 3.3003 3.7241 3.5301 3.7053 3.6139 3.7361 3.6065 3.8581 3.5748 3.6427 3.4090 3.3915 3.3859 3.5343 3.9840 3.7499 3.7516 3.5164 3.5587 3.4326 3.7484 3.6759 3.6222 3.7808 3.3418 3.3824 3.3705 3.1948 3.4662 3.4451 3.6212 4.1458 3.6907 3.2788 3.9971 3.4351 3.6975 4.1697 3.3438 3.3592 3.4329 3.3363 3.3518 3.6482 3.7951 3.9571 3.6266 3.5457 3.4572 3.6051 3.5618 3.4486 3.4347 3.5356 3.5639 3.3808 3.6548 N_N-Dimethylarginine Dimethylarginine 5.5684 5.3813 4.9394 5.2573 5.2208 5.3442 5.1088 5.3191 5.1626 4.8911 5.1321 5.4295 4.8122 5.2000 5.5055 5.2410 5.2548 5.5841 5.2862 5.1135 4.7652 5.0173 5.1221 5.4326 5.0674 4.8193 5.5673 5.1574 4.7105 5.1090 5.1177 4.8229 5.1002 4.8184 5.0501 4.5069 4.3819 4.9431 5.0224 5.5442 4.9436 4.8617 5.1130 5.2017 4.9045 4.9451 5.2857 5.2758 5.0448 5.0114 4.9654 5.2336 5.1464 4.7632 4.8683 4.7254 5.1242 4.8533 4.9540 N_N_N-Trimethyllysine N-6-Trimethyllysine 4.1735 4.2710 3.4024 4.3205 4.0210 4.1517 3.7700 4.4661 4.0911 3.7244 3.8780 4.1182 3.3634 3.4505 3.8129 3.9208 4.3338 4.2719 4.4426 3.4620 3.6586 3.6493 4.2932 3.8474 4.0380 3.5890 4.0834 3.5828 3.5545 3.5480 3.7506 3.0696 3.8443 3.7759 3.6802 3.3870 3.8417 3.7669 3.3608 4.7440 3.2802 3.4686 3.7186 3.5329 3.4904 3.6771 4.1906 4.5951 3.7243 3.7414 3.6347 4.1074 3.8292 3.3598 3.5153 3.6630 4.0790 3.6565 3.7761 Nor-Desoxycholate 2.7075 3.0353 2.5617 3.0197 2.5960 2.6113 2.7669 2.6005 2.8332 2.8685 2.5253 2.7771 2.5556 2.4790 2.8925 2.6355 3.6588 2.7629 3.4864 2.8662 3.0141 2.7343 2.9619 3.3606 2.7272 3.0283 2.6587 2.6072 2.3578 2.4922 2.4919 2.3659 2.9012 3.0699 2.8309 2.7786 2.6349 2.6568 2.6883 3.5988 2.4567 2.6112 2.5397 2.7503 2.6656 2.6961 3.0310 3.6338 3.1974 2.7869 2.4427 2.9885 2.5841 2.5774 2.7183 2.9258 2.9149 2.6903 2.8372 O-Acetylserine O-Acetylserine 6.4339 6.0314 6.1006 5.8903 6.2593 6.1424 6.2043 6.2473 6.0822 5.6088 6.0743 6.2110 6.2511 6.2411 6.5947 6.1918 5.6260 6.0737 5.9888 6.0931 5.7518 6.1791 6.1723 6.4526 6.2500 6.1129 6.2986 6.4886 6.2398 6.5163 6.2308 6.6063 6.1729 5.7252 6.0124 6.3713 6.3866 6.5449 6.3764 6.1455 6.5548 6.4485 6.3920 6.4510 6.2545 6.0260 5.8051 6.0151 6.0087 6.4395 6.4712 6.1846 6.0202 6.4536 6.3615 6.3167 6.3284 6.4319 6.0665 O-Adipoylcarnitine CAR DC6:0 5.6550 6.4365 5.3742 4.2053 5.5826 5.5233 5.2762 5.2835 3.9939 4.5089 5.1994 5.4265 5.6080 5.4332 5.7171 5.6674 4.1798 6.0342 4.3978 5.4009 4.4921 5.6795 4.8545 4.7205 5.7394 4.3690 4.5376 4.6232 3.7420 5.6109 4.1396 4.7283 4.3192 4.1951 3.6761 3.9899 4.0012 3.8244 4.1792 4.7852 4.2918 4.5746 3.7571 4.4333 4.8436 3.9602 4.4981 4.4314 4.4221 4.2238 3.9941 3.6795 5.4503 4.1632 4.0986 4.3923 3.7370 4.4924 3.9437 Octopamine Octopamine 3.1904 3.2855 2.8253 3.4051 3.2054 3.2396 3.0347 3.0334 3.3633 3.1613 2.9949 3.1624 3.0295 2.9852 2.8342 3.1305 3.7725 3.1403 3.4858 2.8345 3.0865 3.0328 3.2707 2.7709 3.1069 3.3360 3.0123 2.5358 2.8563 2.8006 2.8355 2.8513 3.0984 3.6820 2.7810 2.5863 2.8530 2.8932 3.1848 3.9206 2.7571 3.0275 2.8853 2.9458 2.9486 3.0876 3.0359 3.5846 2.9580 2.8804 2.9822 3.3905 3.0379 2.5317 2.8279 2.8845 3.8958 3.1544 3.2539 O-Phosphoserine DL-O-Phosphoserine 3.9269 3.6520 3.7977 3.2851 3.7537 3.7115 3.7938 3.8427 3.8256 3.4768 3.8423 3.7965 3.9554 3.8289 3.7308 3.7690 3.5605 3.7381 3.7889 3.8837 3.2941 3.9071 3.9841 3.7656 3.7781 3.7120 3.7168 3.9397 3.8454 3.7482 3.9816 3.9766 3.6874 3.5708 3.9051 3.8020 3.9205 4.0599 3.8117 3.7076 3.8782 4.0787 3.9877 3.9029 3.9086 3.6624 3.5248 3.7137 3.6328 4.1244 3.7839 3.8396 3.6041 3.8049 3.7925 3.9848 4.0985 4.0400 3.6377 Ophthalmate Ophthalmic acid 4.0517 3.9089 3.4236 4.5931 4.7325 4.1088 4.0294 3.6774 4.9685 4.8765 3.9109 3.4282 4.0926 3.4177 4.3046 3.6517 4.8346 4.8020 5.2700 3.2979 4.3238 3.1821 4.5473 5.0396 4.5577 5.5566 5.9952 5.3425 6.1239 5.6077 5.3457 5.8307 3.9635 5.1399 4.8620 5.1482 5.3887 5.8376 4.5338 3.9374 5.5264 5.7099 6.0622 5.5390 5.7629 5.3997 4.1263 4.8350 4.7553 5.5156 6.2369 5.6726 5.0219 6.1836 4.4474 5.3919 5.7042 6.0607 5.5481 Ornithine Ornithine 4.2143 4.5401 4.3046 4.6638 4.6588 4.2911 4.3461 4.5397 4.4986 4.1742 4.2082 4.3408 4.4408 4.2684 4.9647 4.4764 5.3929 4.1908 4.3890 4.4181 4.1181 4.3021 4.7351 4.7681 4.5274 4.2896 5.4637 4.0443 4.5354 4.7810 4.3621 4.2198 4.6276 4.6037 4.3503 4.2009 4.2317 4.6363 4.4536 5.3035 4.5269 4.3742 5.2551 4.5618 4.7960 4.7457 4.2266 4.9329 4.6604 4.5272 4.6234 4.5905 4.3491 4.5536 4.3417 4.4820 5.0151 4.4804 4.5825 Orotate Orotic acid 3.8143 3.8418 3.7510 4.0346 3.7763 3.5653 3.7206 3.8298 4.0483 4.0797 3.6798 3.7396 3.5777 3.6514 3.4707 3.7287 4.4755 3.6590 4.0282 3.5978 3.8954 3.6333 3.6799 3.5633 3.7641 3.8832 3.6113 3.6108 3.7070 3.5537 3.5432 3.5663 3.8666 3.9584 3.9057 3.6982 3.7622 3.5890 3.8494 4.5799 3.2751 3.5909 3.4600 3.4993 3.7236 3.6715 3.7816 4.5233 3.8288 3.8651 3.7750 4.1044 3.6459 3.4823 3.6575 3.5437 3.8615 3.8684 4.1511 O-Succinylcarnitine CAR DC4:0 5.1732 5.2080 4.9660 4.9955 5.1094 4.8668 5.1047 4.9254 4.4973 4.5786 5.2872 4.7486 4.9823 5.2722 5.3732 5.1888 4.5700 5.3963 4.6291 5.2276 4.2214 4.9155 4.8233 4.2988 5.1046 4.5806 4.8839 5.0839 5.1633 5.7965 4.9866 5.2576 4.6758 4.2722 4.4167 4.9467 4.8590 4.4638 5.0128 4.8345 5.3566 5.1572 5.3441 4.7606 5.1620 4.8358 4.9443 4.7736 4.3909 4.8903 5.4787 4.5708 4.8943 5.4359 4.8349 5.5940 5.1872 4.9583 4.6496 O-Succinyl homoserine o-Succinylhomoserine 3.6176 3.5773 2.9575 3.5809 3.3418 3.5028 3.2265 3.2893 4.0256 3.2469 3.0129 3.6311 3.1843 3.0272 3.2980 3.5226 4.3287 3.2632 3.1234 2.9822 2.9340 3.1852 3.6852 3.2840 3.2680 4.1022 3.2635 2.8692 3.2715 3.7688 2.9705 3.0884 3.7428 4.8859 2.8457 3.3792 3.1394 3.4823 3.5729 3.8460 3.4369 3.6496 3.2393 3.5051 3.4703 3.4292 3.1510 3.9915 3.1024 3.4618 3.7461 3.6869 3.4101 3.2863 3.7315 3.2505 3.6151 3.8205 3.5625 Oxoadipate Oxoadipic acid 3.5430 3.5444 4.0022 3.9557 3.6868 4.1539 3.5159 3.9638 3.4430 3.8936 3.6974 3.5762 3.7124 3.5972 3.1988 3.6442 4.1799 3.3810 4.2940 3.7093 3.5149 3.7023 3.8164 3.1263 3.6177 3.9867 3.5981 3.4781 3.4550 4.3317 3.6333 3.1904 3.3231 3.6469 3.9446 4.1222 3.3364 3.5326 3.3623 4.3999 4.1001 3.4442 4.2210 3.9669 4.2093 3.7791 4.0574 3.8554 3.5734 3.7903 3.6199 3.8010 3.5067 3.9312 3.4855 3.7039 4.2310 3.8372 3.8093 Oxoproline Oxoproline 6.6615 6.5568 6.5035 6.6291 6.6899 6.3785 6.6167 6.6318 6.8044 7.3022 6.5329 6.7792 6.4851 6.6846 6.8117 6.6676 7.1834 6.4125 6.5311 6.6460 7.1300 6.6285 6.5000 6.4335 6.6185 6.7490 6.8895 6.7535 6.1827 6.4440 6.5757 6.4991 6.8852 6.8952 6.4325 6.5551 6.6296 6.7083 7.0250 6.9509 6.4922 6.5714 7.0928 6.9791 6.7251 6.7906 6.4127 6.9391 6.3985 6.8661 6.8764 6.9455 6.5062 6.6637 6.6166 6.5723 6.9872 6.6123 6.7408 Pantothenate Pantothenic acid 5.8587 6.0540 6.7437 6.2011 5.8837 6.6570 6.4443 6.3291 5.7805 5.5077 6.0993 6.2356 6.7381 6.4680 6.0955 6.6679 5.9294 6.2351 5.6555 6.6172 5.7171 6.6875 6.2491 6.4829 6.2458 5.5311 5.4276 5.8549 5.8539 5.8261 6.6308 4.8860 6.1625 5.7217 5.6470 6.2300 6.0757 5.9578 5.9407 5.2182 5.7745 6.1606 5.3315 5.2415 6.0122 5.6940 5.8072 4.9108 5.8127 5.9996 5.2929 5.0007 6.1853 6.0847 5.8602 5.9834 5.6866 5.5697 5.3848 Phenethylamine Phenylethylamine 4.3181 4.3848 4.6537 4.7101 4.5495 4.6266 4.3938 4.4640 4.8344 4.7779 4.2684 4.3774 4.5621 4.3916 4.3425 4.4729 5.0630 4.1896 4.4267 4.2545 4.4906 4.3162 4.7164 3.7510 4.8099 4.7112 3.6785 4.2809 4.4434 4.4830 4.4652 4.5509 4.0574 3.9874 4.6722 4.0052 4.4864 4.5636 4.0935 4.9030 4.6358 4.5467 4.1207 4.0355 4.3627 3.8856 3.8958 5.1957 4.0714 4.6119 4.3305 4.9200 4.5631 3.8709 3.9645 3.2675 5.2679 4.4003 4.4158 Phenylacetate Phenyl acetate 3.9965 3.1197 3.0681 3.4093 3.5589 3.4511 3.2435 3.0905 3.2579 3.9467 3.4148 3.1652 3.0532 2.9233 2.8540 3.1369 3.9622 3.1433 4.5631 3.1746 3.4327 2.8790 3.1395 2.7969 3.1782 3.3261 3.0880 2.8764 2.8544 2.8027 3.0168 3.2737 2.9930 3.5781 3.0517 2.9696 3.1231 2.8845 2.8518 3.9343 2.5261 3.0871 2.9588 2.8557 2.6402 2.9209 4.3616 3.6955 3.1236 3.2251 2.8772 3.4570 3.0435 2.7050 3.4403 2.7754 3.2041 3.1923 3.3075 Phenylalanine Phenylalanine 6.4752 6.5448 6.5052 6.7008 6.4419 6.5569 6.6098 6.5664 6.2401 6.4789 6.4832 6.5418 6.5753 6.4784 6.9868 6.6157 6.6372 6.4249 6.5898 6.6154 6.5959 6.6230 6.5650 6.8483 6.4055 6.6465 6.4972 6.5102 6.5425 6.5284 6.6518 6.2749 6.7491 6.9138 6.5644 6.4781 6.5824 6.3959 6.6873 7.2804 6.5831 6.4858 6.5019 6.3698 6.4583 6.6128 6.5718 6.8641 6.4417 6.4421 6.3763 6.5415 6.4799 6.5058 6.7166 6.4882 6.3983 6.4310 6.4658 Phenylethanolamine 2-Hydroxyphenethylamine 3.4360 2.8310 2.9604 3.1622 3.3606 3.6812 3.2523 3.2554 3.4731 3.1487 3.3350 2.9267 3.0836 2.9505 3.0673 3.0558 3.3964 3.0946 3.0556 2.7626 2.8671 2.7829 3.0069 3.1234 3.2703 3.3693 2.5950 2.7227 2.7011 3.2768 2.8701 3.6001 3.6872 3.5827 3.0674 2.6439 2.7436 2.9116 3.4728 3.4852 3.5784 3.2461 2.8022 2.7654 2.7974 2.7325 2.9580 3.4373 2.9750 2.9862 2.8204 3.0936 2.8482 2.6849 2.5966 2.7657 3.2704 2.8948 3.0870 Phenyllactate Phenyllactic acid 3.6579 4.5713 4.2064 5.4061 4.7348 4.3895 4.1332 4.0208 4.0255 3.6579 4.1107 4.6603 4.1749 4.2751 3.8836 4.2493 4.8240 4.1298 3.9881 4.4707 4.6475 4.1840 4.0315 3.7752 4.5030 3.7119 3.2381 4.8177 4.2458 4.2448 4.5618 4.2768 3.5132 4.2260 5.2099 4.3366 4.4777 3.8114 3.4807 6.2936 3.9998 4.0313 3.2646 3.4113 3.7382 4.2559 3.9629 5.3500 4.3743 4.1353 3.9054 4.2291 4.2904 4.2946 3.6816 3.7216 3.7158 4.0989 4.4803 Phosphocreatine Phosphocreatine 3.0663 2.9386 2.7015 2.5824 2.9552 2.9995 2.3928 2.7627 2.8840 3.1428 2.7251 2.6656 2.5738 2.5380 2.5060 2.8261 3.2347 2.8116 2.6509 2.4154 3.0507 2.4167 2.9183 2.6825 2.7878 3.0777 2.4872 2.8273 2.7977 2.7698 2.5443 2.8104 2.6087 3.1712 2.7235 2.6271 2.9029 3.0489 2.8494 2.9286 2.9148 2.8797 2.4256 2.7751 2.7864 2.4917 2.4238 3.0912 2.7563 2.7919 2.9562 2.8336 2.8224 2.6439 2.7018 2.7345 3.0940 2.6786 2.8114 Phosphoethanolamine Phosphoethanolamine 5.6487 5.8643 5.6898 5.4000 5.9474 5.7628 5.8258 5.5829 5.9151 5.2859 5.7144 5.7370 5.7570 5.6975 5.4768 5.8576 5.7227 5.6188 5.2163 5.5649 5.5231 5.6643 5.8209 5.3204 5.9269 5.6338 5.4830 5.9599 5.7685 5.3828 5.4366 5.5014 5.2991 5.4616 5.8338 5.5097 5.8817 5.6557 5.3253 5.4876 5.4761 5.3944 5.2876 5.7372 5.4603 5.5662 4.8617 5.6315 5.6412 5.7939 5.3907 5.6597 5.8229 5.1841 5.1661 5.6026 5.6665 5.6553 5.6929 Phosphorylcholine Choline phosphate 6.0830 6.5092 6.2466 5.3082 6.2213 6.2188 6.0530 6.3650 6.2542 6.1018 6.1331 6.2608 6.2987 6.2082 5.9140 6.4914 5.4929 6.4413 5.8998 6.0703 6.1202 6.1218 6.3861 6.0646 6.4308 6.1491 6.0853 5.8933 6.4839 6.1535 5.6512 6.0492 5.7566 5.4782 5.9286 6.4634 6.2631 6.6877 5.5133 5.0781 6.2374 6.1907 6.0182 6.5611 6.3852 6.0223 5.5989 5.3826 6.1856 6.3071 6.5172 6.3118 6.3919 6.0978 6.5098 5.9928 6.1471 6.1649 6.3307 Phosphoserine Phosphoserine 4.0493 3.9914 4.0025 3.7575 4.0863 3.9275 4.1128 3.8631 4.2483 4.1660 3.9107 4.0748 4.1760 3.9519 3.8268 4.1488 3.9227 3.8036 4.4353 4.1290 3.9768 4.1169 4.0422 3.9156 4.2040 4.1997 4.3220 4.1888 4.3226 3.7821 4.2127 4.0210 3.9492 4.2224 4.2013 3.9919 4.3154 4.3981 4.0865 4.1953 3.8455 4.1115 4.5788 4.3537 4.2534 4.2596 4.0635 4.0405 4.0207 4.6705 3.9538 4.4022 4.0318 4.2058 3.8833 4.3023 4.7568 4.2323 4.1977 Pipecolate Pipecolic acid 4.6699 4.0881 4.3558 5.3450 4.3287 4.5192 4.2901 4.3929 4.6161 4.5505 4.5864 4.3278 4.5830 4.1911 4.9886 4.4484 4.6793 4.1948 4.6099 4.2431 4.5009 4.2517 4.3104 4.9018 4.3427 4.8113 4.7453 4.3212 4.5736 4.1047 4.8071 4.3898 4.9000 4.6905 4.9701 4.1827 4.2348 4.2621 4.7504 5.2671 4.7476 4.3477 4.4459 4.1932 4.5215 4.3111 4.5692 5.0794 5.0090 4.2213 4.3929 4.6518 4.3466 4.0362 4.2358 4.4623 4.6354 4.4878 4.6460 Porphobilinogen Porphobilinogen 2.8031 3.2754 2.3611 2.8253 2.6123 2.7910 2.6414 2.6982 2.7719 3.1887 2.8424 2.6683 2.4023 2.1263 2.2915 2.5625 3.1888 2.5516 2.7578 3.0135 3.1025 2.6433 2.8501 2.4988 2.7772 3.2326 2.4398 2.8727 2.8160 2.7418 2.7436 2.5027 3.2596 3.5745 2.6707 2.2011 2.5998 2.7624 3.1202 3.1914 2.4540 2.8178 2.6175 2.4226 2.6115 2.5031 2.6243 3.2025 2.5912 2.7488 2.5599 2.8618 2.8148 2.5527 2.7026 2.5656 2.7111 2.6350 2.7555 Proline Proline 6.2078 6.2605 6.0848 6.6033 6.1730 6.2398 6.3329 6.2318 6.3649 6.3566 6.0018 6.1556 6.2397 6.1490 6.1865 6.3227 6.3158 5.9928 6.4009 6.2811 6.6946 6.1989 6.3335 6.1389 6.2180 6.2002 6.3891 6.5237 6.1395 6.0591 6.5163 5.8587 6.2574 6.3802 6.4965 5.9365 6.3754 6.1513 6.1200 6.9570 6.3753 6.2312 6.2190 6.0239 6.1331 6.3119 6.2734 6.9239 6.1924 6.3556 6.2238 6.2929 6.1068 6.1438 6.4298 6.4775 6.1523 6.1995 6.2552 Propionylcholine Propionylcholine 4.6994 4.4860 4.6181 4.7477 4.8053 4.4686 4.7691 4.6598 4.6504 4.3192 4.6223 4.7094 4.7823 4.2851 4.6015 4.7938 4.6742 4.4656 4.4245 4.3123 4.4801 4.7297 4.4939 3.4317 4.9455 4.4734 3.9070 4.6485 4.5014 4.7174 4.5821 4.8703 4.4119 4.3234 4.4574 4.4409 5.0048 4.5263 4.5642 4.9165 4.4673 4.1222 4.3550 4.2938 4.4457 4.5807 3.9629 4.4513 4.3907 4.8081 4.4564 4.5880 4.4208 4.1797 4.3891 4.6643 4.6563 4.7347 4.5666 Pterin Pterin 3.2778 3.1941 3.3912 3.2640 3.4720 3.3180 3.4161 3.3413 3.1693 3.9134 3.4257 3.2309 3.1906 3.0196 3.9884 3.3960 3.7915 2.9750 4.2176 2.9531 4.0782 3.3830 3.5410 3.1404 3.3121 3.4128 2.9564 3.0232 2.6690 2.5429 2.8864 2.9116 2.8295 3.3620 3.1683 2.4590 3.0706 2.9299 2.6537 3.8455 2.3314 2.8775 2.8411 2.9860 2.7320 2.9816 4.2383 3.6247 3.1535 2.8723 2.5275 3.2823 3.3449 2.5138 3.7159 2.7955 3.2588 2.7934 3.1862 Putrescine Putrescine 2.4582 2.5796 1.8261 3.4096 2.1125 2.1453 2.4795 2.6939 2.5760 2.5346 2.3694 2.3103 2.5058 1.9610 2.2145 2.6886 3.1327 2.6840 2.8141 2.2347 2.9200 2.0340 2.5793 2.3150 2.5125 2.7557 2.3009 3.0717 2.5052 2.7650 3.3354 2.9342 2.9449 3.4003 2.6920 2.6859 3.3866 2.9875 3.0858 3.0745 2.4373 2.9337 2.5048 3.0913 2.6935 2.5128 3.2363 3.2877 2.8939 2.8598 2.5108 2.9168 1.9211 2.8171 2.4641 2.7958 2.9499 2.7683 2.7415 Putrescine-NH3 Putrescine 3.1886 3.1148 2.7264 3.4491 2.9149 2.9447 2.6945 2.9969 3.1816 2.8829 3.0914 3.0681 2.9100 2.8976 3.2191 2.9687 3.6677 3.1696 3.0897 3.0516 3.1430 2.8544 3.0417 3.2257 2.9226 3.6990 2.9792 3.3310 3.4577 3.3273 3.3596 3.5423 3.4985 3.3661 3.1987 3.2096 3.2861 3.3087 3.1663 3.2319 3.1844 3.4266 3.2653 3.4434 3.1184 3.4243 3.4685 3.4709 3.5915 3.3506 3.1802 3.3794 3.0293 3.3870 3.3149 3.5136 3.5476 3.1019 3.3218 Pyridoxal Pyridoxal 4.5547 4.1793 4.0408 4.0020 4.0119 3.8658 4.2850 3.9652 4.4066 3.7273 3.9987 3.5962 4.0111 3.9528 3.3438 3.9229 4.6792 3.9776 3.9784 4.1358 3.7584 3.9890 3.7239 3.5174 4.0964 4.1735 4.1269 3.6663 4.6145 3.8168 3.3851 4.3420 4.3151 4.1442 3.6680 3.6989 3.7438 3.7736 4.5553 4.6843 4.3486 4.6412 4.2065 4.0013 3.9954 4.1451 4.0937 4.1557 4.3534 4.5271 3.8541 4.1543 4.0241 3.5485 3.6248 4.0391 4.7521 4.2699 3.8060 Pyridoxine Pyridoxine 3.7127 3.9855 4.1452 3.8787 3.5523 4.2123 4.1495 4.2292 3.7966 4.4892 3.6500 3.9976 4.2494 3.9049 3.2792 4.0296 4.3103 3.9424 3.8253 3.7186 3.9012 3.9508 4.2566 3.5101 3.9499 4.0511 3.7470 3.8460 3.3897 4.0131 3.8125 4.1156 3.6473 4.4496 3.5729 3.6043 3.8525 3.7007 4.2695 4.1630 3.9558 3.6402 3.7046 3.8098 4.1564 3.6154 3.7766 4.0729 3.4650 3.7042 3.7546 3.9136 3.8917 3.5854 3.5534 3.5979 3.9468 4.0830 3.6939 Pyrocatechol Pyrocatechol 3.9024 5.2402 3.7684 3.7825 4.0774 3.9491 3.7368 4.1360 3.6479 4.4039 5.2782 3.9939 3.5743 3.6498 3.5234 3.9941 4.3951 4.2819 4.3854 3.7529 4.1592 3.1463 3.8259 3.5669 3.6655 3.4990 3.4230 3.4171 3.4892 3.2314 3.4782 3.6315 3.3536 3.6339 3.6242 3.3095 3.3673 3.3251 4.4208 4.4022 3.0866 3.4322 2.9917 3.3655 3.4824 3.3598 4.3271 4.0149 3.2848 3.2603 3.2009 3.8325 4.1968 3.1152 3.8480 3.0117 3.6123 3.3219 3.7636 Pyroglutamate Pyroglutamic acid 6.6610 6.5561 6.5029 6.6289 6.6898 6.3783 6.6161 6.6308 6.8042 7.3022 6.5323 6.7783 6.4849 6.6843 6.8111 6.6671 7.1830 6.4124 6.5310 6.6459 7.1296 6.6285 6.4997 6.4332 6.6183 6.7487 6.8891 6.7535 6.1821 6.4438 6.5754 6.4990 6.8851 6.8945 6.4318 6.5547 6.6295 6.7081 7.0238 6.9504 6.4910 6.5709 7.0925 6.9791 6.7248 6.7899 6.4123 6.9387 6.3982 6.8658 6.8761 6.9451 6.5056 6.6631 6.6165 6.5721 6.9871 6.6117 6.7407 Pyruvate Pyruvic acid 4.4958 4.6993 4.7490 4.8916 4.4938 4.6814 4.6549 4.6380 4.8044 4.5299 4.6893 4.5892 4.6551 4.5652 4.5339 4.6505 5.0455 4.6622 4.7622 4.7883 5.2247 4.6637 4.5607 4.5707 4.6514 4.5075 4.6223 4.7406 4.8888 4.7592 4.6198 4.9651 4.6873 5.0380 4.8312 4.7660 4.7149 4.5682 4.6608 5.5417 4.7305 4.7658 4.4307 4.4289 4.6381 4.6790 4.6380 5.3769 4.9003 4.8897 4.6054 5.0297 4.6805 4.8156 4.4555 4.7357 4.6469 4.5853 4.8116 Quinate Quinic acid 4.7703 4.5960 5.4949 5.5415 6.0109 5.6649 5.8620 6.4862 5.4211 5.0917 6.0850 5.4887 3.3981 4.7557 3.7466 5.5898 3.6816 4.2582 3.7983 4.9041 4.1447 4.9672 4.2710 3.6676 5.5218 3.5622 5.6816 3.5409 5.0122 3.1934 5.5021 5.7313 5.1269 5.7094 5.1291 5.8194 5.8749 5.0147 5.3767 5.4021 3.6522 4.4302 4.8060 3.9731 5.0534 3.1102 3.7051 4.2983 3.8270 5.7995 3.8847 5.0740 5.5917 4.8318 4.3636 5.1323 5.4034 4.5478 3.9920 Raffinose Raffinose 3.2258 4.0363 3.3691 3.2495 3.2427 3.3433 3.3225 3.3373 3.5519 3.5207 3.1527 3.2257 3.5641 3.0528 3.1961 3.2868 4.7988 3.1440 3.6921 2.9990 3.0912 3.1022 4.0077 3.1320 3.9755 3.4586 3.1805 3.6353 3.5667 5.1991 3.3041 3.3418 3.2611 3.3334 3.4678 3.3327 3.4150 3.1328 3.0459 3.7813 3.6276 3.7245 3.9088 3.1891 3.9084 3.9194 3.5941 4.4947 3.2511 4.8945 3.6363 5.7657 3.3977 3.3518 3.4820 3.3515 5.2745 4.0202 3.8682 Ribitol Ribitol 2.7832 2.2939 2.5867 2.2205 2.3963 2.2882 2.6530 2.5618 2.6788 2.9454 2.3911 2.5104 2.7158 2.3861 2.1223 2.7422 2.9992 2.3399 2.6477 2.3225 2.7085 2.2887 2.5291 2.4164 2.8393 3.0115 2.1792 2.4298 2.2332 2.5317 2.3289 2.4726 2.1417 2.8909 2.7738 2.3303 2.6263 2.3890 2.5231 2.5796 2.7628 2.5156 2.3032 2.2037 2.5038 2.0152 2.1413 2.7959 2.1620 2.5945 2.5456 2.5394 2.4525 2.1353 2.2482 2.3375 2.6003 2.3470 2.4914 Riboflavin Riboflavin 4.7014 4.7027 3.8705 3.5823 4.3378 4.0957 3.9510 3.8034 3.5150 3.7571 3.5065 3.5294 4.1957 3.2173 5.7698 3.5149 4.7702 5.4288 4.6820 3.3847 3.9519 3.6863 4.4386 5.0043 3.9779 3.4722 3.1848 3.4976 3.1607 3.0290 3.2024 3.1371 3.9452 3.7856 3.3480 3.5381 3.2470 3.5422 3.5025 4.1072 3.3065 3.6345 3.0212 3.3264 3.3479 3.4187 4.0928 3.7771 3.8735 3.6184 3.2597 4.3749 3.9761 3.0816 4.5029 2.8087 3.5127 3.7520 3.8477 Ribose 5-phosphate Ribose 5-phosphate 4.2529 4.2433 4.2550 4.1371 3.8940 4.0202 4.2096 4.0870 4.0324 4.2372 4.2149 4.2181 4.2716 4.1524 4.5387 4.0991 4.3632 4.1775 4.5299 4.0499 3.9920 4.1896 3.9418 4.3428 3.9001 4.3617 4.0912 4.2802 4.1951 4.1680 3.8654 3.9282 4.2327 4.2616 4.4584 4.3577 4.2996 4.2929 4.0597 4.5381 4.5468 3.9870 4.6250 4.2871 4.0609 4.0808 4.4596 4.4297 4.6605 4.1517 4.1797 4.4856 4.0998 4.1191 4.0809 4.1135 4.1918 3.8588 4.1398 Saccharate Glucaric acid 4.6460 4.9858 4.5073 4.1608 4.5322 4.5571 4.5981 4.7609 4.6473 4.2652 4.4592 4.5456 4.7228 4.5288 4.5558 4.7020 4.4611 4.5959 5.0823 4.5188 3.9120 4.2707 4.5088 4.3560 4.6031 4.3187 4.4284 4.7385 4.3676 5.1341 4.4102 4.2981 4.1525 4.4017 4.7315 5.1119 5.1765 4.8450 4.3424 4.7402 4.6220 4.6512 4.4114 4.7702 4.6655 4.2128 4.9979 4.6078 4.3538 5.4232 4.6352 4.4451 4.6616 5.6250 4.1265 4.3691 4.5073 4.2837 4.4265 S-adenosylhomocysteine S-Adenosylhomocysteine 4.4698 5.3598 5.5822 5.0463 5.2186 5.2931 5.3611 5.6497 5.2146 3.9941 5.6637 5.6059 5.5590 5.5843 5.6903 5.5447 5.0161 5.2817 4.5294 5.2964 5.2872 5.5702 5.2976 5.3254 5.5450 5.1747 5.1003 5.7892 4.7220 4.8129 5.5651 4.9762 5.2493 5.0121 5.4850 4.9367 5.3281 5.0521 5.2324 5.1790 5.4026 4.6901 5.1708 5.5585 5.1515 5.1507 4.1170 4.8041 5.2916 4.9632 4.7496 4.8716 5.2045 5.0339 4.2940 4.8643 5.1928 5.3761 4.8967 S-Adenosylmethionine S-Adenosylmethionine 4.8102 4.5707 4.2733 3.6629 3.9853 4.2964 3.9144 4.4294 4.0413 3.6471 4.3843 3.8971 4.2060 4.0755 4.8543 4.0578 3.7688 4.8500 3.9498 3.9120 4.2447 3.8979 4.4552 4.3878 4.1337 3.6219 4.1502 5.1019 4.4443 4.7892 4.7990 4.1001 3.8062 3.4756 4.1482 5.0188 4.2066 4.7099 3.6581 3.3690 5.4756 4.5899 3.8509 4.0970 4.4104 3.5864 3.9891 4.1101 4.4154 3.8290 4.5605 3.8475 3.9972 4.6301 4.6306 4.4277 4.0291 4.3209 3.9735 Salicylamide Salicylamide 2.8462 3.0998 2.9640 3.1541 3.0238 3.0739 4.2015 2.8249 2.8622 4.6039 2.8505 2.7637 2.8508 2.8816 2.8280 3.0446 3.8355 2.8799 3.9225 2.8321 3.2082 2.8471 3.2564 2.7106 2.9996 3.3107 3.1500 2.5503 2.9906 2.6014 2.5612 3.0969 2.7911 3.6799 2.9422 2.7653 2.9688 2.6035 2.7925 3.9857 2.4236 3.0055 3.0627 2.9726 2.9483 3.0651 3.6554 3.7207 3.0489 3.2115 2.7017 3.3666 3.0724 2.8578 3.2958 2.8611 2.9747 2.8827 3.4794 Salsolinol Salsolinol 3.7145 3.5490 3.9330 4.3141 3.4976 3.8520 3.6920 3.9265 3.7308 3.6807 3.8967 3.6556 3.9786 3.5072 3.2053 3.8421 3.8330 3.4442 3.8594 3.7651 3.8839 3.7267 3.5663 3.2767 3.7135 3.6395 4.0974 4.0141 4.2381 4.1607 4.1034 4.0868 3.9081 3.4627 3.6108 4.3981 4.3981 3.9067 3.8398 4.2587 4.0108 4.3747 3.8198 3.6309 3.9880 3.7868 4.0407 3.9424 3.7729 4.0374 4.0849 3.7914 3.5445 4.0177 3.5077 3.9286 3.6842 3.9791 4.0050 Sarcosine Sarcosine 4.0429 4.0760 4.0628 3.9889 4.3415 4.1786 4.1791 4.1702 4.1438 3.9387 3.9990 3.9948 3.9833 4.1001 4.4478 4.2069 4.4674 3.9289 3.8857 4.0651 3.8291 3.9615 4.2777 4.3443 4.0761 3.8599 4.1866 3.7876 4.1586 4.4607 3.9780 4.2134 4.1057 3.7669 4.0235 4.3631 4.0081 4.4406 4.2342 4.2150 4.3021 4.1542 4.0915 3.9713 4.2485 3.9463 3.9965 4.6494 3.9545 4.3433 4.3229 3.9942 4.1859 3.9741 4.4203 4.3963 4.5328 4.3776 4.0472 S-Carboxymethylcysteine S-Carboxymethyl-cysteine 3.1684 3.5687 3.2523 2.8829 3.0917 3.3045 3.2147 3.3522 2.9489 3.0281 3.2046 3.1418 3.2196 3.4473 3.3283 3.1466 3.2110 3.0299 2.8067 3.4893 3.0434 3.2544 2.9068 3.2125 2.7154 3.1375 3.0798 2.8559 2.6911 3.1188 2.8426 2.6924 2.8523 2.6244 2.7259 2.7117 2.7946 2.7635 3.0975 2.9509 3.0811 2.8628 3.0109 3.1925 2.7620 2.7578 2.7879 3.0536 2.7353 2.8672 2.8506 2.7443 3.0949 3.0050 2.8797 3.3226 2.8660 2.7364 2.4937 Sebacate Sebacic acid 4.6456 4.6384 4.2914 4.6013 4.4116 4.6432 4.6313 4.5394 4.7723 3.9957 4.6338 4.6802 4.5809 4.6348 5.1904 4.9684 5.1730 4.7969 4.0796 4.6766 4.7208 4.5886 4.6743 4.2191 4.9727 4.5561 3.7556 4.5701 4.1761 4.3094 4.0948 3.8789 4.2075 5.0998 4.9488 4.1276 4.7837 4.2664 4.4917 5.3602 4.0482 4.9252 3.4397 4.1277 4.3915 4.2224 3.9470 5.8912 4.2658 4.5348 4.2073 5.1019 4.6254 4.3090 3.4537 3.8504 4.5078 4.4543 4.9506 Sedoheptulose 7-phosphate Sedoheptulose 7-phosphate 4.3879 3.8993 4.0718 3.7937 4.6747 4.3482 4.4522 4.1778 4.6641 4.3616 3.7951 3.8181 4.3553 3.7508 3.5680 4.1263 5.0283 4.1453 5.1877 3.5093 3.5649 3.6531 4.7737 3.8957 4.5348 3.8441 3.8887 4.8818 4.7464 4.2632 4.3816 3.9274 4.1421 4.3944 3.8274 4.5143 4.6308 5.0379 3.8703 3.9761 4.2779 4.3042 3.6936 4.2497 4.2765 3.7412 4.8196 4.5169 4.4482 4.7090 3.9900 4.5425 4.4688 4.2814 4.7661 4.3262 4.7040 4.0740 4.4579 Serine Serine 4.2309 4.4219 4.3711 4.4364 5.0398 4.3583 4.4392 4.3725 4.6042 4.4399 4.2080 4.1596 4.0917 4.1249 4.9745 4.1714 5.6384 3.9551 4.5816 4.2060 4.1346 4.1297 5.1981 4.7267 4.5163 4.3613 4.4867 4.1481 4.3433 4.2420 4.1543 3.7107 4.3379 4.5478 4.1068 4.0904 4.1536 4.3866 4.1284 4.7957 4.1643 4.0275 4.4190 4.2726 4.1392 4.3093 4.1863 5.0082 4.2641 4.3374 4.3647 5.0530 4.6040 4.3621 4.4594 4.2013 5.0109 4.2313 4.4607 Serotonin Serotonin 3.0580 2.9893 2.7528 3.4868 3.2795 2.9711 3.0378 3.0590 3.1081 3.6748 3.1799 3.1151 2.9109 2.7457 2.7781 2.8872 3.8703 3.0066 3.1636 2.8193 3.1005 2.8855 3.0355 2.9019 3.0240 3.8450 2.5305 2.6726 2.7111 3.2216 2.8180 3.1441 3.1236 4.0507 2.8143 2.6795 2.7930 2.6649 3.8172 3.5973 2.9512 3.2733 2.7865 2.4711 2.8224 3.4437 3.0502 3.7402 2.8350 2.9789 2.7996 3.0029 2.7558 2.7103 2.6223 2.4094 3.3332 2.8424 2.9640 S-Methylthioadenosine 5'-Methylthioadenosine 5.6798 5.4113 4.7946 4.9596 5.0603 5.1230 4.7927 4.9526 4.8711 4.7447 5.5218 5.1172 5.0988 4.9957 4.7029 5.1510 4.6121 5.1362 5.2269 4.9928 4.7086 5.0486 5.2670 3.9185 4.9408 4.7628 5.2262 5.7013 5.7002 5.6238 5.4820 4.9420 4.6537 4.6448 5.4448 5.5419 5.3856 5.1108 5.1071 5.3593 5.7233 5.4941 5.5405 5.0286 5.6864 5.1823 5.3935 5.5730 5.1269 5.3643 5.5899 5.3342 5.1584 5.3297 5.5297 4.9756 5.4874 5.7505 5.6760 Sorbate Sorbic acid 3.1233 3.2882 2.9940 3.3716 3.1752 3.1107 3.0784 3.2058 3.3099 3.5998 3.1884 3.0654 3.0867 2.9442 2.9015 3.1314 4.0369 3.1298 4.0739 2.9928 3.2747 3.0460 3.3632 2.9519 3.0930 3.7750 3.6184 2.9446 3.2948 2.7300 2.8613 3.0648 3.0662 3.7456 3.2182 2.9059 3.1292 2.7439 3.3579 4.1749 2.7739 3.0776 3.6022 3.4159 3.2905 3.4843 3.8056 3.6584 2.8759 3.4461 2.9524 3.5465 3.1180 2.9795 3.4890 3.1021 3.8258 3.0735 3.3700 Sorbitol Sorbitol 2.3987 3.7127 2.7457 3.6726 2.6063 3.1602 2.5234 2.5211 2.6924 3.3517 2.4711 2.5205 2.6372 2.5162 1.8700 2.7037 4.3116 2.6408 2.7549 2.3157 3.9288 2.1259 2.6461 2.2085 2.7736 2.8707 2.3341 2.7594 3.1104 2.9801 3.0165 3.4264 3.1401 2.4258 2.5211 3.1714 2.4236 2.5753 2.2735 2.7476 3.3242 2.6849 2.6923 2.9923 2.8251 3.5599 3.1102 3.2569 2.1332 2.6534 3.1590 3.0840 2.7300 2.5439 3.2343 2.2318 2.9095 2.6286 2.7857 Spermidine Spermidine 5.7174 5.2844 4.9178 5.2147 4.7089 4.9408 5.2013 5.2982 5.2599 4.5490 5.2262 5.4184 5.3552 5.0314 5.3583 5.2754 6.0151 5.5372 5.3643 5.3599 4.7220 5.3082 5.0002 5.4593 5.0492 5.8757 5.1952 5.6145 5.7205 5.7865 5.6038 5.9226 5.5023 6.0652 5.2069 5.4291 5.2817 5.5261 6.0325 4.9406 5.4060 5.8212 5.6330 5.7422 5.5208 5.6163 5.5809 5.3219 6.0404 5.8248 5.5363 5.6065 4.9766 5.7819 5.6244 5.7970 5.7271 5.2095 5.4556 Spermine Spermine 5.7660 4.8339 4.5524 4.5978 4.5824 4.6298 4.8055 5.0447 5.2580 4.3882 4.8892 4.8864 4.7587 4.6876 5.9113 4.4528 5.8747 5.2258 4.9261 4.7185 5.0488 4.6839 4.6362 6.1093 4.4196 5.2813 5.4802 4.5772 5.2785 4.6443 4.5066 5.5047 5.2893 5.2053 4.8948 4.8157 4.8728 5.1695 5.1854 4.6580 4.9746 5.0456 5.7455 5.2759 5.4024 5.4557 5.1108 4.9269 5.4584 5.1826 4.8519 4.9449 4.7587 5.5487 4.8239 5.4233 5.4894 4.3810 4.5254 Stachyose Stachyose 3.6449 4.1438 3.7665 3.9091 3.5967 4.0820 4.3748 3.5633 3.7308 3.6069 3.5095 3.5799 3.6980 3.5468 3.3152 3.8994 5.4993 3.5954 4.0907 3.4355 3.3168 4.0034 4.6293 3.3683 3.9695 3.8569 3.1396 3.8828 3.9451 5.5413 3.0199 3.5023 4.2836 4.1057 3.6559 3.1494 3.4170 3.0820 3.1981 4.5923 3.4437 4.0732 4.1956 3.0795 4.3524 4.1192 4.0781 5.2291 3.4277 5.5441 4.1770 6.1860 3.8807 3.2989 3.4924 4.2844 6.1552 4.5939 4.9129 Stearate Stearic acid 3.1135 3.1193 3.0274 3.4168 3.0751 3.1453 2.9397 3.2131 3.3294 3.3996 2.9565 3.0667 2.7711 2.7971 3.1222 3.0144 4.2356 2.9236 3.1254 3.0430 2.8123 3.2731 3.1260 4.2935 3.0217 3.5917 3.8416 3.0364 3.0591 2.6991 2.6203 3.3537 4.1998 3.6663 3.0098 2.9462 3.0625 3.1404 3.5157 3.9048 2.8004 2.9753 3.6312 3.9771 3.4709 3.4192 2.9335 3.7127 3.8875 3.3617 3.2470 3.7042 3.0548 2.9925 2.8101 3.7290 3.4653 3.2521 3.3552 Stearoylcarnitine CAR 18:0 3.1457 3.4429 2.8648 2.9792 3.2048 2.9930 3.1897 2.4824 4.1094 4.4284 3.3798 3.8473 2.7857 3.4403 4.3594 3.3776 3.9533 3.4463 3.2087 3.5159 4.1191 4.5605 2.8950 3.6789 3.0450 3.5520 4.7463 3.0833 3.7044 2.6706 3.2873 4.3023 5.0760 3.7501 3.0941 2.9485 2.7632 3.6969 4.0963 3.8109 3.0101 3.6393 4.3077 5.4388 4.7779 4.7587 5.8350 3.4373 4.7787 3.7257 4.0940 3.3568 3.2790 4.2164 3.9999 4.9915 3.2687 2.9664 4.1610 Suberate Suberic acid 4.8279 4.5855 4.2900 4.8361 4.5318 4.4540 4.4138 4.4470 4.4615 4.4004 4.6468 4.5922 4.6559 4.7083 4.8854 4.2812 5.5115 4.9221 4.2275 4.3064 5.0255 4.1009 4.6118 4.4165 4.5643 4.4707 3.6472 4.3444 4.2548 4.3292 4.2280 3.7544 4.1575 4.5807 4.5277 4.3144 4.4460 4.3437 3.9429 5.3866 4.2990 4.2691 4.0747 3.8181 4.1784 4.2521 3.7328 5.0731 4.2200 4.2186 4.3507 4.7597 4.0878 4.3154 3.5781 3.6583 4.2229 4.3945 4.7568 Succinate Succinic acid 6.6589 6.7830 6.7474 6.1635 6.6555 6.6872 6.7942 6.6493 6.3534 6.9240 6.6600 6.6885 6.5953 6.7562 6.8122 6.7874 6.4870 6.6646 6.4737 6.8375 7.4269 6.6692 6.5258 6.4754 6.6587 6.2957 6.0713 6.2981 6.2696 6.3586 6.1175 7.1919 6.5017 6.5831 6.1378 6.3510 6.0740 6.2861 6.4118 6.4023 6.5344 6.4225 6.0217 5.8946 6.2638 5.9914 6.8529 6.6057 6.1235 6.1916 6.3261 6.2289 6.4749 6.3355 6.9533 6.2869 6.3702 6.4165 6.4923 Tartrate Tartaric acid 4.8365 4.6721 3.9677 3.9982 4.1008 3.8981 3.8792 4.2908 3.9819 4.6123 4.5485 4.1103 4.7892 4.7652 4.1282 4.9508 4.7066 4.2391 5.7242 4.4264 4.2055 3.8592 4.1269 4.1172 4.7214 4.5156 5.5916 4.3236 3.8371 3.9116 4.1231 4.0941 3.6654 3.9391 4.0404 4.0771 4.1373 3.8471 3.5085 4.5341 3.8994 3.8300 4.1262 4.0782 3.9158 3.8027 5.8469 4.4311 3.9158 4.3134 4.6000 4.4889 4.2023 4.1029 4.3316 4.0197 4.2169 3.8204 4.0245 Taurine Taurine 7.0374 7.0038 6.9939 6.3907 7.2422 7.0317 7.0609 6.9092 7.2530 6.9822 6.9957 6.9815 7.0020 7.0028 6.8303 7.0958 6.9628 6.9480 7.5174 6.8282 6.6462 6.9766 7.0468 6.8556 7.2714 7.1144 6.7337 7.2415 7.1395 6.8841 6.8135 7.0906 6.6414 7.0059 7.1522 7.0145 7.2215 7.0553 6.6807 6.7527 6.9298 6.9490 6.6345 7.0059 6.8821 6.9523 6.9655 7.2290 7.3574 7.3056 7.0738 7.0982 7.1616 6.6591 7.1684 7.0086 7.1190 6.9060 6.9633 Tetrahydrobiopterin Sapropterin 3.0913 2.9444 2.7019 3.1678 2.6446 2.8501 2.6853 2.8674 2.9900 3.3096 2.7204 2.6457 2.4785 2.7088 2.9560 2.8969 3.1980 2.5539 2.8163 2.6516 2.8397 2.7045 2.7416 2.9601 2.6070 2.8670 2.6959 2.5168 2.4222 2.5955 2.5869 2.7268 3.0626 3.2157 2.8930 2.4775 2.4939 2.2908 2.9946 3.4085 2.5764 2.5282 2.2629 2.6769 2.6022 2.3956 2.9767 3.4110 3.2880 2.6239 2.5778 3.0599 2.9121 2.3537 2.6299 2.7567 3.0507 2.4882 3.0398 Theobromine Theobromine 4.0219 4.7567 3.7257 4.9516 4.7331 4.5872 4.6506 4.6777 4.8419 4.1679 4.8199 5.2480 4.3921 4.9350 3.5954 4.6876 4.7064 4.7082 4.4731 5.1302 4.4642 4.3023 5.1943 2.5573 5.2673 2.8170 3.7238 4.7552 4.0897 5.1719 4.5852 5.2229 4.3112 4.5193 4.5720 4.3312 4.5927 3.3792 4.9874 6.4577 4.4933 5.1430 4.9681 3.6163 4.6872 4.3287 4.5214 5.2214 3.0425 5.4747 3.9036 4.3886 4.3049 4.6777 4.0161 4.1287 4.5108 4.5306 5.6651 Theophylline Theophylline 4.0575 3.5940 3.9838 5.2112 5.0561 4.7834 4.7322 4.5649 4.9299 3.9738 4.5616 4.9885 3.5296 4.8661 4.1393 4.9112 5.1531 4.5603 3.6881 4.5618 4.6532 4.6502 4.6257 2.7302 4.5575 3.0899 3.8811 3.7782 3.8189 4.9763 4.6558 5.3437 4.8493 5.2132 4.6958 4.4550 4.6775 3.5792 5.0031 6.1588 3.8802 4.1006 4.7083 4.0962 5.1601 4.5190 3.3847 5.5756 2.8426 4.5770 4.1424 4.9271 4.2680 4.1083 3.0967 4.1809 4.3760 4.8717 4.8946 Thiamine monophosphate Thiamine monophosphate 3.4425 3.1793 3.0339 3.0208 2.9831 3.1248 3.1576 3.1525 3.2180 3.0396 2.9806 2.9289 2.9435 2.9720 3.6552 3.0522 3.2473 3.0952 2.9904 2.9898 2.8514 2.9031 3.1928 3.6978 3.3733 3.2484 2.8071 2.7578 2.9293 3.2085 3.1670 3.2165 3.3650 3.1642 3.2368 2.8364 2.9268 3.4223 3.0615 3.2268 3.0293 3.2574 2.7678 3.0570 2.9094 2.9914 2.9851 3.4341 3.4580 2.7515 2.9218 2.9207 2.9426 2.7282 2.7649 2.9446 3.1657 2.9373 3.0604 Threonine Threonine 4.5287 4.5228 4.3220 4.5912 4.6113 4.5248 4.5333 4.4453 4.5397 4.2214 4.2857 4.2559 4.4103 4.4023 5.2186 4.5172 4.6933 4.2462 4.3461 4.3544 4.1500 4.3449 4.6485 5.0037 4.5227 4.3114 4.4417 4.3319 4.2556 4.4096 4.4959 3.9205 4.4221 4.4739 4.3328 4.2747 4.4564 4.4343 4.2530 4.7908 4.4486 4.3494 4.3118 4.2717 4.1554 4.4189 4.3121 4.8264 4.5017 4.5487 4.3363 4.5160 4.4484 4.2041 4.6280 4.4773 4.5872 4.3244 4.3418 Thymidine Thymidine 4.1294 3.5008 3.8226 4.1028 3.6489 3.6372 4.0601 3.3746 3.7345 3.3030 3.3511 3.3578 3.4457 3.5039 4.0149 3.6511 4.1072 3.2203 3.7937 3.3400 3.1554 3.6628 4.1220 3.2599 3.3222 3.6737 3.1740 3.1827 3.4036 3.6264 3.2891 2.7548 3.4586 3.7811 4.0648 3.0798 3.2389 2.6661 4.0726 4.9735 2.9996 3.5928 3.0219 3.4613 3.2817 3.4286 3.5697 4.0700 4.2338 3.3385 3.1357 3.7895 3.3763 2.9045 3.2658 2.9871 3.6132 3.2136 3.5219 Thymidine monophosphate dTMP 4.5660 4.6276 5.2111 5.0090 5.1492 4.8802 5.5275 4.2349 4.7096 4.8881 4.9243 4.9462 4.6490 5.1928 4.4916 4.7237 3.7849 5.1384 5.5957 5.2806 5.2691 5.4109 4.1727 4.2263 4.9553 5.4054 5.0148 4.8667 4.8595 5.1450 4.9013 6.1224 5.0529 4.6042 5.2682 4.9373 4.8520 4.9370 5.3951 5.3537 4.4432 5.1071 4.8178 5.2568 5.5147 5.1030 5.5054 5.0917 5.4505 4.8543 5.4923 4.6702 4.7620 5.1687 5.9696 4.9650 4.4041 4.5122 4.6234 Thymine Thymine 3.2640 3.5681 3.8996 3.7517 3.3650 3.8093 4.0729 3.4409 3.5029 3.7609 3.4926 3.3545 3.5306 3.5359 3.1989 3.7468 3.7754 3.2812 3.8424 3.4014 3.3886 3.8328 4.0690 2.9369 3.4247 3.4009 3.3870 3.2373 3.4348 3.5235 3.3066 3.8349 3.1600 3.6899 3.5701 3.3207 3.1859 3.0730 3.4296 4.3690 3.5069 3.1705 2.8394 2.9400 3.0981 3.0107 3.7942 3.4077 3.4153 3.1817 3.0935 3.2523 3.6020 3.4530 3.4655 3.2724 3.4492 3.1613 3.4072 Thyrotropin releasing hormone Thyrotropin releasing hormone 3.6672 3.1387 2.6690 2.9174 3.0724 2.9572 2.9438 2.9533 3.0252 2.5505 2.8943 2.9490 2.6016 2.7394 3.2786 2.7865 3.0079 2.6460 4.6091 3.1772 3.0536 3.2019 2.7467 4.4482 3.0717 5.0560 3.7423 2.5878 4.3280 3.1895 3.0076 3.4378 4.1357 5.4444 2.9800 2.4708 2.7452 3.7799 4.3124 3.9572 2.9577 4.0995 2.7211 3.9512 4.3344 4.9055 3.5541 2.7267 3.8449 3.8633 2.9881 4.4793 3.0567 4.0532 3.9538 4.6410 2.7921 2.8623 2.9738 Thyroxine Thyroxine 2.6822 2.4245 2.2157 2.7199 2.3274 2.3613 2.3799 2.4481 2.6762 3.3702 2.6927 2.4830 2.3844 2.1624 2.7307 2.5824 3.2625 2.1952 3.6352 2.3537 2.4902 3.0851 2.7116 2.8034 2.6489 3.5391 3.2154 2.2583 2.4515 2.2343 2.5872 2.8030 3.8505 3.4856 2.7330 2.3608 2.4056 2.1785 3.5856 3.7040 2.0007 2.8509 2.7105 3.5771 2.9390 3.6740 3.2807 3.2191 2.9149 2.8049 2.5858 2.6287 2.4195 2.4518 2.9463 3.2800 2.7439 2.0640 2.8372 trans-2-Dodecenoylcarnitine CAR 12:1(2E) 4.9379 4.5431 4.2837 4.4688 4.0806 3.9948 3.9940 4.3508 4.6060 5.1032 4.5340 4.5588 4.2514 4.2314 4.8805 4.1309 4.4338 5.0636 5.1424 4.5335 4.8858 4.5509 3.6303 4.0848 4.2880 4.4115 4.5100 4.3593 4.5906 5.8324 4.5790 5.1838 4.6398 4.3220 4.6265 4.4027 3.9013 5.1472 4.4066 5.4982 4.2467 4.5973 4.1621 5.3238 4.8969 4.7314 4.7883 4.9340 5.1689 4.0993 4.4266 4.7885 4.4280 4.8969 5.1419 4.4424 4.3404 5.0892 4.7383 trans-2-Tetradecenoylcarnitine trans-2-Tetradecenoylcarnitine 5.2818 4.9035 4.5392 4.2054 4.0723 4.1518 4.2368 4.4451 5.0496 5.7629 4.7954 5.1394 4.2234 4.5418 5.6409 4.4844 4.4654 5.3509 5.5736 5.1340 6.1086 5.2073 3.6903 4.8562 4.0241 5.0322 5.2731 4.1043 5.1271 5.7505 4.7095 5.1756 5.5469 4.7767 4.8864 4.2649 4.1466 5.3465 5.6938 4.9513 4.3146 4.8122 4.9529 6.0904 5.7105 5.4159 5.5286 4.6955 5.5956 4.2777 4.7405 4.6977 4.5574 5.2914 5.4593 5.1757 4.4903 5.1307 4.9930 trans-Aconitate trans-Aconitic acid 4.2043 4.7938 4.3522 4.0645 4.0253 4.1781 4.3996 4.2834 4.6603 4.1815 4.4336 4.3426 4.5782 4.5210 3.9889 4.5076 3.8636 4.6047 4.3876 4.4428 4.1718 3.8883 4.2418 3.8062 4.0584 4.0615 4.3653 4.8235 4.6694 4.3049 4.2119 4.6574 3.9585 4.1609 4.6321 4.9207 4.8641 4.4833 4.2612 4.5058 4.1956 4.2906 3.8334 4.0576 4.1687 3.7988 4.3665 4.3444 4.2333 4.4858 4.4460 4.3050 4.2365 4.3332 4.1762 4.1963 4.2439 4.3600 4.2406 trans-trans-Mucanoate 3.0850 3.2069 2.8915 3.3402 3.0990 3.0903 2.8733 3.0678 3.0410 3.8685 3.0484 2.9494 2.9351 2.6787 2.7658 2.8974 3.9924 2.9710 4.1399 2.8129 3.2752 2.8719 3.1262 2.7313 3.0644 3.1505 3.0259 2.9918 2.9055 2.8812 2.7316 3.0400 2.9147 3.2470 3.0178 2.8750 2.9530 2.7825 2.8430 3.7528 2.7338 2.8282 2.8600 2.9705 3.0119 2.9258 3.6470 3.7479 2.9830 3.2152 2.8290 3.4454 2.9199 2.7087 3.4721 2.6788 3.3247 3.0317 3.2500 Traumatate Traumatic acid 4.2984 4.2905 3.9193 4.3656 3.9626 4.0544 4.0243 3.7973 4.0026 3.7346 4.0709 4.3195 4.1627 4.3024 5.1175 3.9634 4.6938 4.1537 3.9190 4.3660 4.5992 4.2891 4.0267 4.0881 4.0376 4.2729 4.1057 3.8607 3.9388 4.1133 3.7967 3.5964 4.4016 4.4454 3.8344 3.4046 3.7925 3.2327 4.0125 4.8739 3.8197 3.9712 3.5890 4.6930 4.1989 4.4320 3.8413 4.6091 4.2213 3.8340 3.9938 4.1814 3.9755 3.9958 3.5713 4.0083 3.8506 4.1265 4.0632 Trigonelline Trigonelline 5.5754 5.1315 5.5357 5.9119 6.7546 6.3610 6.0684 6.3355 5.5310 5.3998 6.2915 5.6189 5.3171 5.4467 6.1537 6.5454 4.7313 5.8023 4.9359 5.4022 4.7743 5.8030 5.2743 5.7317 5.9660 4.6733 5.6056 4.2879 4.7366 4.7482 5.3856 5.7280 5.4131 5.2945 5.2538 5.5042 5.0420 5.2495 5.3142 5.7324 5.0207 4.9630 4.7691 4.8550 5.5142 4.5727 4.9916 5.2327 5.0466 4.9899 5.0632 5.5093 5.8517 4.7817 4.8813 5.0226 5.2159 5.0882 4.8838 Trimethylamine Trimethylamine 3.9176 3.6393 3.5630 3.8099 3.6265 3.7966 3.7993 3.4794 3.8377 3.5427 3.6091 3.5853 3.4098 3.5247 3.3871 3.6581 4.0574 3.4910 3.3454 3.6463 3.3923 3.6993 3.8706 3.5544 3.6184 3.9513 3.3223 3.1520 3.4559 3.8411 3.2795 3.3517 3.8925 3.5422 3.5783 3.3377 3.3947 3.4403 3.8563 4.1916 3.4170 3.6253 3.2527 3.4032 3.3971 3.5474 3.3421 4.2982 3.7954 3.7075 3.3694 3.8588 3.7522 3.4222 3.2970 3.4049 3.9112 3.7037 3.7654 Tryptophan Tryptophan 5.9411 6.5828 6.3804 6.5443 6.1211 6.2600 6.2931 6.6217 6.1609 5.9292 6.6641 6.6492 6.5089 6.3237 7.0368 6.3878 6.5277 6.8011 5.8987 6.5561 6.2340 6.2882 6.3515 6.6099 6.4061 5.9094 5.7546 6.3191 5.8570 6.0286 6.4239 5.8619 5.6831 6.0017 6.2664 6.2193 6.2416 5.2988 6.4578 7.0430 6.2898 6.1261 5.9221 5.3473 6.1041 5.8814 5.9002 6.6188 5.7027 6.0517 5.9450 6.1720 6.1223 5.8152 5.9168 5.2510 6.0006 6.0837 6.4364 Tyrosine Tyrosine 5.8813 6.0545 6.0658 6.5704 6.0898 6.0770 5.9783 5.9917 5.9973 6.4056 5.9118 5.9207 5.8106 5.7023 6.7133 5.9300 6.5241 5.6692 6.6391 6.0313 6.8450 6.0377 6.2297 6.4435 5.8065 6.0027 5.8621 5.7716 5.8758 5.6110 6.0194 6.1785 5.9247 6.4885 6.1318 5.2027 5.9277 5.6058 5.6217 7.2700 5.4421 5.7623 5.7174 5.2242 5.6265 6.0295 6.8069 6.6193 6.1785 5.7514 5.6204 6.2446 5.8877 5.5322 6.4073 5.6809 6.1393 5.9346 6.1705 UDP-Glucose UDP-glucose 3.7421 3.7729 3.9012 4.3896 3.4911 3.3759 3.3154 4.7882 3.5992 4.1777 4.9220 4.1080 4.6903 4.5166 3.1018 3.6845 4.4523 5.2120 4.4430 4.8643 4.2645 4.7801 3.4765 3.7474 3.5327 3.6470 4.9811 4.2908 4.9822 4.7141 4.9103 5.6280 4.5811 5.1197 4.2786 5.1271 5.3187 3.6002 5.8060 4.6497 5.3400 5.1457 4.4766 3.4960 4.5899 5.2967 4.6972 3.7755 4.1215 3.5949 4.7080 3.7220 3.6692 5.8230 4.1245 5.6995 4.0151 5.2389 3.7171 UDP-N-acetylglucosamine UDP-N-acetylglucosamine 3.2562 4.2097 4.8948 4.6273 3.7063 3.5461 3.6738 5.4884 4.0982 3.9531 6.2035 5.3353 6.4718 5.9915 3.4773 3.6776 4.6260 6.7362 4.2744 6.7451 5.0073 6.7238 3.8863 3.1783 3.7089 4.0409 6.5243 3.5935 5.5189 6.1487 6.6469 7.1365 5.3333 6.0731 4.3563 6.3700 6.3433 3.5419 5.9880 4.2466 6.4821 5.8176 5.3001 3.3470 5.7913 5.7122 6.0488 4.0802 3.9942 4.1278 5.1934 4.1251 3.5581 7.4259 4.2747 6.5588 3.7034 5.6953 4.4845 Undecanedionate Undecanedioic acid 4.2567 4.0609 3.8758 4.3833 3.8115 4.0065 4.2846 4.1343 3.9843 4.1839 3.8232 3.9953 4.0366 3.8660 4.2967 3.9300 5.0026 3.7549 4.6977 4.0244 4.0960 3.9426 4.2332 4.2682 4.0432 4.4630 3.7835 3.9755 4.0101 3.9732 3.8213 3.7790 4.1466 4.6826 4.0369 3.8921 4.0520 3.5805 3.9155 5.1789 3.9002 4.2186 3.4687 4.0619 3.9958 4.2235 4.4932 4.6592 4.2191 4.3113 3.8775 4.4424 3.9730 3.9639 4.3663 3.9374 4.3252 4.0661 4.2157 Uracil Uracil 4.7055 4.6559 5.3515 4.2701 4.9551 5.1914 5.3047 5.0462 4.6669 4.5837 4.6631 4.8965 5.2258 5.0129 4.7085 5.1080 5.3662 4.8214 4.3720 4.8514 4.6971 4.8807 5.4562 4.8263 5.3961 3.9285 4.0401 5.1420 4.7027 4.8502 4.6532 3.8114 4.6171 4.5251 4.7469 5.1599 4.3762 4.5965 4.1710 4.5420 5.0908 5.1384 4.0781 4.3222 4.3251 4.1602 4.4210 4.5474 4.4623 4.5073 4.3850 4.3846 5.0738 4.6878 4.4273 4.8932 4.8021 4.4449 4.4421 Uracil 5-carboxylate Uracil-5-carboxylic acid 3.6240 3.8674 3.4725 4.0161 3.7700 3.5807 3.6372 3.7916 3.7880 3.8873 3.7076 3.6489 3.6827 3.6526 3.4557 3.8090 4.2085 3.5929 4.1671 3.6611 3.6762 3.6560 3.8845 3.6860 3.6924 3.7552 3.6309 3.7162 3.8020 3.4372 3.4352 3.2323 3.8899 3.8289 3.5329 3.5103 3.7223 3.5807 3.7217 4.4556 3.2803 3.6692 3.7475 3.7214 3.6968 3.7466 3.8104 4.3874 3.7139 3.8704 3.8684 4.0569 3.8789 3.5332 3.5327 3.3918 3.9552 3.6830 3.8991 Urate Uric acid 6.9048 7.0605 6.8263 7.4260 6.7139 6.9387 6.8342 6.9785 7.1524 7.7503 7.0290 7.0071 6.7336 6.7240 6.7674 7.0240 7.4757 6.9677 7.5345 6.9633 7.7557 6.9844 7.0151 6.9268 6.9007 7.1608 6.7453 6.7547 6.8119 6.3979 6.8507 7.2920 7.1260 7.3594 6.9624 6.6603 6.7522 6.4635 7.1424 7.9549 6.4771 6.8692 6.6961 6.4196 6.7994 7.0234 7.3988 7.5845 7.2093 6.9255 6.7979 7.1402 6.9488 6.6198 7.3431 6.9291 7.0286 7.0634 7.3686 Ureidopropionate Ureidopropionic acid 3.6882 3.4946 3.5842 3.6922 3.3644 3.5534 3.4037 3.5609 3.4644 3.7146 3.2859 3.6868 3.5495 3.4083 4.5935 3.6568 3.7740 3.5082 3.5993 3.3105 3.5364 3.3997 3.5791 4.5380 3.6497 3.8508 3.3297 3.1511 3.5084 3.2952 3.5189 3.4954 3.6446 3.7586 3.4793 3.2733 3.7773 3.5597 3.7059 4.0030 3.8361 3.4969 3.4054 3.2894 3.4841 3.5425 3.3006 3.9814 3.8754 3.5087 3.4411 3.7457 3.4144 3.3340 3.5004 3.5826 3.7051 3.4017 3.7327 Uridine Uridine 6.5615 5.2591 6.3292 6.1122 6.3703 6.1128 6.4760 6.1997 6.4224 5.7726 6.2097 5.9664 6.1680 6.0591 6.8278 5.8795 6.7983 5.6478 5.4227 5.5655 6.1552 6.2296 6.1371 6.3764 5.9809 6.4212 5.6704 5.6085 5.8548 6.2421 5.4157 6.0721 6.6118 6.5571 6.3571 5.6641 5.6923 5.7046 6.6849 6.1763 6.1377 6.1473 5.6736 6.1006 5.6718 5.7700 4.9812 6.1012 6.3876 5.9224 5.5082 6.1039 6.0910 5.6174 5.6076 5.5106 6.0383 5.8791 5.9885 Uridine diphosphate UDP 4.1730 4.6686 4.4051 4.5184 3.9066 3.9742 4.6388 4.0061 4.4734 4.2722 4.5869 4.5319 4.2040 4.1597 3.6439 4.4173 4.8471 4.7447 4.5120 5.0278 4.5237 4.8450 3.9710 3.7075 3.8719 4.9653 4.5600 4.3782 4.5618 4.2212 4.4885 5.4317 4.1243 4.8061 4.7021 4.9454 4.9134 4.0051 5.2873 4.6911 4.0238 4.0636 3.7511 3.9854 4.2085 4.5518 4.5586 4.6518 4.3452 4.8971 4.4192 4.8927 4.2802 5.1140 4.1555 4.6764 4.4268 4.1141 4.8162 Uridine monophosphate UMP 5.4789 5.0547 4.9199 5.5044 5.1227 5.0073 5.3742 5.3329 4.9917 4.2443 4.7380 5.4264 5.1830 4.9516 5.7483 4.9279 5.6016 4.8083 4.8052 5.1828 4.2530 5.0038 4.9960 5.6350 4.6516 5.2403 4.0592 3.8820 4.3459 4.1829 4.4175 3.5493 5.3571 5.1037 5.0893 3.7864 4.3433 4.5972 4.8839 5.3357 3.6878 4.2424 3.9077 4.0960 4.4328 4.9300 4.4215 4.7233 5.6457 4.5138 4.4160 4.5580 4.9258 4.0548 4.0430 3.9016 4.0788 4.0607 4.0681 Urocanate Urocanic acid 4.5471 4.1878 4.0163 4.7375 4.2700 4.6938 4.4472 4.4158 4.9642 4.2950 4.4085 4.3056 4.1890 3.9463 3.9009 4.5054 4.7065 4.1971 4.2522 4.0813 3.9880 4.3693 4.4977 4.0466 4.2345 4.0912 3.8441 3.8622 3.9808 3.7981 3.6442 3.3203 4.3977 4.3119 4.3619 3.5700 4.0869 3.9411 4.1306 5.2499 3.8301 4.3132 4.4104 4.1186 4.1922 4.4106 3.9428 5.0334 4.0916 4.2806 4.0716 4.7407 4.5150 3.7391 3.8269 4.2282 4.4853 4.1790 4.4275 Ursocholate Ursocholic acid 2.3988 2.4915 2.5024 2.9002 2.5895 2.7549 2.5530 3.3861 2.4936 2.8098 2.5079 2.3922 2.4056 3.4550 2.4717 2.5885 3.3572 3.1610 3.2689 2.8160 2.8245 2.9295 2.5057 2.7324 2.9484 2.1961 2.3990 1.9810 2.1649 2.0246 1.7937 1.9832 2.9422 2.5818 2.8089 1.9903 2.4100 2.6106 2.5342 3.3088 1.5901 2.4693 2.3262 2.4320 2.5113 3.2660 3.1284 3.4622 2.5991 2.7643 2.4884 2.8416 2.1398 2.5109 2.2702 2.6788 2.7683 2.7017 2.4986 Ursodeoxycholate Ursodeoxycholic acid 1.7923 2.2630 1.2686 2.5343 2.0847 2.0339 1.5489 3.0509 2.4362 2.5398 2.1875 1.9763 1.7310 2.2783 1.7562 2.1976 3.7471 1.8612 2.9298 2.1972 2.3815 2.1047 2.3969 2.0377 2.3063 2.6693 2.2737 2.0132 2.1837 1.5205 1.5791 1.9943 3.2327 2.3301 1.9686 3.1554 2.1316 2.2460 2.8990 3.0871 1.7603 2.8611 2.9435 2.2797 2.7559 3.5411 2.7206 2.8606 2.2858 3.2452 2.5717 3.3941 2.0056 2.0058 2.0346 3.1439 3.4221 2.2322 2.9375 Valine Valine 4.6372 4.5881 4.5299 5.1672 4.7175 4.5715 4.6896 4.4911 5.0442 4.0400 4.3362 4.6612 4.5543 4.4947 5.7356 4.6653 6.1170 4.2202 4.1872 4.5710 4.5909 4.5717 4.9055 5.1150 4.6769 4.9324 4.7143 4.5383 4.5119 4.2917 4.4360 4.0249 4.9202 5.1645 4.5971 4.4528 4.5506 4.4752 4.6578 5.6910 4.2520 4.6844 4.6044 4.2954 4.5139 4.8875 4.2466 5.4495 4.6805 4.6566 4.3949 5.0140 4.6063 4.3219 4.3005 4.7066 4.8128 4.6157 5.1139 Xanthine Xanthine 6.3723 6.7410 7.0689 6.5183 6.7562 6.9304 7.0790 6.8537 6.3793 6.1891 6.6024 6.7957 6.9495 6.8220 6.5328 6.9655 7.0256 6.4920 6.4856 6.8763 6.8199 6.9436 7.0186 6.5875 6.9518 5.9654 5.2638 6.7045 6.4834 6.3092 6.5956 5.3464 6.4825 6.4327 6.4314 6.6093 6.1941 6.5135 6.0563 6.8687 6.4847 6.6174 6.2460 6.2835 6.3705 5.7439 6.5183 6.4986 6.6853 6.3393 6.1738 6.5418 6.7610 6.3433 6.5494 6.4159 6.7564 6.3686 6.4280 Xanthosine Xanthosine 5.6451 4.2467 6.2807 4.5824 5.7259 5.9271 6.3357 6.0868 4.8649 4.2377 5.7160 6.0075 6.3395 5.9467 5.8730 6.1358 5.4703 5.7700 4.2014 6.1842 4.5684 6.3610 5.9313 5.7647 5.9418 4.4556 4.3982 5.0369 5.5401 6.2140 5.5599 4.2844 5.3272 5.3768 4.9530 6.2558 4.8784 5.0755 4.7061 4.7793 6.0174 5.6953 4.8399 4.5337 5.6729 4.9305 4.5491 4.4351 5.1824 4.9892 5.0166 4.6252 5.8629 5.8648 5.2235 5.5009 4.9332 5.4674 5.2162