Metabolite_name RefMet_name 3058(1)-01_12_1_748 3058(1)-02_12_1_749 3058(2)-01_13_1_750 3058(2)-02_13_1_751 3058(3)-01_14_1_752 3058(3)-02_14_1_753 3058(4)-01_15_1_754 3058(4)-02_15_1_755 3058(5)-01_16_1_756 3058(5)-02_16_1_757 3066(1)-01_7_1_738 3066(1)-02_7_1_739 3066(2)-01_8_1_740 3066(2)-02_8_1_741 3066(3)-01_9_1_742 3066(3)-02_9_1_743 3066(4)-01_10_1_744 3066(4)-02_10_1_745 3066(5)-01_11_1_746 3066(5)-02_11_1_747 CR1-01_2_1_728 CR1-02_2_1_729 CR2-01_3_1_730 CR2-02_3_1_731 CR3-01_4_1_732 CR3-02_4_1_733 CR4-01_5_1_734 CR4-02_5_1_735 CR5-01_6_1_736 CR5-02_6_1_737 Factors - Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3058 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:3066 Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control 1_11-Undecanedicarboxylic acid Tridecanedioic acid 174 728 752 200 226 906 1070 1426 992 966 414 1504 1604 1308 920 680 470 1974 1164 1034 986 2_3-Diaminopropionic acid 2,3-Diaminopropionic acid 652 814 1002 1228 500 966 804 868 1294 636 750 2092 1730 1754 1080 1084 1108 664 544 960 846 688 434 2054 1014 1058 2-Ethyl-2-hydroxybutyric acid 2-Ethyl-2-hydroxybutyric acid 916 810 1004 1172 1382 756 984 678 736 794 914 872 962 874 990 934 1096 892 752 666 976 882 1022 1094 976 788 830 802 1158 1024 2-Hydroxycaproic acid 2-Hydroxyhexanoic acid 26212 21686 27594 36222 39472 25568 29628 27062 31136 27818 17566 19564 28212 26402 52236 32182 28552 28788 29110 28940 19688 21014 33320 28128 26190 26236 27066 30004 33350 31464 2-Ketohexanoic acid 2-Ketocaproic acid 740 1050 624 618 728 884 574 748 1008 1190 542 624 816 654 818 2470 954 998 942 946 536 1446 1292 1568 750 664 1138 656 518 938 2-Phenylbutyric acid 2-Phenylbutyric acid 23480 23912 22042 19504 31886 22284 20826 19248 20350 20592 22932 21766 22182 25104 82872 22216 23728 21296 22908 23000 24728 23916 23020 22232 23242 24896 22204 21870 21580 22558 2-Pyrrolidinone 2-Pyrrolidinone 6748 6430 4798 4626 6226 4090 3640 3636 3638 4440 4610 4474 5062 6022 4804 4858 4442 4422 4664 5150 8178 8660 5042 4982 7998 6314 8834 9510 6694 7478 3_4-Dihydroxyphenylglycol 3,4-Dihydroxyphenylglycol 59342 68236 79824 76540 63340 35314 66340 50222 63016 75472 86734 69500 78336 86264 103058 112174 94098 79310 51012 83056 10214 32546 69476 78800 57220 59794 33150 42300 71058 53646 3_5-Diiodothyronine 3,5-Diiodothyronine 1358 1120 472 592 838 1292 1258 824 1026 726 696 714 1094 1170 1234 1168 1282 1392 1244 1170 3-Aminoisobutanoic acid 3-Aminoisobutanoic acid 60518 60520 63936 51482 66396 49180 47582 42830 39794 71372 59060 58816 66880 64836 59044 57016 63386 55828 58256 48054 44804 56786 53312 52840 51342 56356 60382 57868 57494 3-Hexenedioic acid 3-Hexenedioic acid 1186 1058 1362 1636 1652 1676 1166 954 1448 1590 1438 1608 1674 1412 1278 1140 1144 1256 1462 1446 1334 1234 1344 1876 918 1716 988 940 1310 1424 3-Hydroxymandelic acid 3-Hydroxymandelic acid 784 636 992 628 500 1064 606 612 756 766 738 1010 944 784 998 1182 1126 446 566 770 1234 1238 1666 1106 1180 1574 970 3-Methylindole 3-Methylindole 1374 1894 1618 1426 1834 1478 1646 1302 1104 1366 1512 1482 1268 942 1372 1312 1312 1140 1314 1864 1246 1680 906 1434 1296 1686 1656 4-Deoxytetronic acid 4000 4306 6472 6500 4080 3446 1954 4330 4554 3792 2926 6514 7128 8022 7930 7746 6742 6646 5608 1908 1582 2394 5188 3978 3900 2154 7314 7012 4-Ethylphenol 4-Ethylphenol 1044 1070 976 782 1160 1288 1738 1050 1234 1580 1230 1234 646 696 900 1072 1398 4-Hydroxyproline cis-4-Hydroxyproline 2968 2834 2918 2750 2970 3100 2512 2968 2836 2860 2650 2464 2666 2900 3018 2432 2816 3008 2802 2962 1146 1400 1642 1828 1862 1984 2496 2232 2360 2394 5-Hydroxy-L-tryptophan 5-Hydroxy-tryptophan 1384 1054 1090 1240 1210 710 928 1730 484 980 1770 1158 1254 1316 1248 1148 5-Methoxytryptophol 5-Methoxytryptophol 11320 10446 8256 7720 8518 9178 4386 3862 5416 4288 2464 2638 7264 7426 3416 3612 5588 5196 5584 5934 14138 15512 4980 9860 12458 11606 11952 5540 6272 5^-Methylthioadenosine 5'-Methylthioadenosine 30630 28834 27716 28756 31704 26550 24138 28044 19546 17160 21362 18624 20794 22928 18666 19666 19452 19904 17920 20224 31932 35010 23934 29264 29784 31346 26590 30796 20538 26054 5-Phenylvaleric acid 5-Phenylvaleric acid 498 530 4270 3276 772 582 372 328 3896 2926 3288 3422 2402 2784 5454 4186 2716 3376 4508 3672 366 282 5030 454 846 664 494 4404 5138 6-Hydroxynicotinic acid 6-Hydroxynicotinic acid 1020 1168 1012 1054 686 602 296 850 650 278 212 1156 1696 972 786 1124 1182 976 656 248 284 1260 876 1136 168 172 930 1240 6-(Methylamino) purine 6-Methyladenine 738 1334 922 1144 1248 978 1098 758 914 766 928 1190 750 524 1212 816 1122 1358 988 1006 614 518 744 600 756 748 592 934 700 706 7-Ketocholesterol 7-Oxo-cholesterol 1660 2268 3102 2232 1300 1442 1138 1290 1964 1490 1840 1514 2108 1776 1382 2094 1778 2520 1708 1730 2320 2810 2594 3054 2682 3294 2740 1404 3300 2776 7-Methylguanine 7-Methylguanine 1956 1374 748 862 1790 1664 1162 2158 782 620 2020 1404 816 1046 716 616 802 852 1032 2342 1730 518 960 1390 1710 1226 1552 1302 1080 Acrylamide Acrylamide 5026 5172 5764 4524 3708 3006 3408 3044 2106 2232 5460 6160 4498 4634 5542 4214 3524 6410 3274 4632 3616 4322 5646 5032 4666 4296 3538 4432 4470 4384 Adenine Adenine 4492 4402 3804 3042 4456 4622 3258 4202 3014 2928 3052 3644 3880 4040 3882 2542 4408 3642 3000 2210 5792 5266 4718 4988 4702 5248 5768 5088 3154 4450 Adenosine monophosphate AMP 2682 2890 3372 2486 3042 2256 2168 2510 2698 2984 3100 3268 2790 3084 2564 3792 2882 2150 2270 3088 3444 3028 2440 Alpha-Aspartyl-lysine Asp-Lys 3216 3972 4650 4420 3316 3560 3170 4882 4032 2848 1968 3330 3366 3566 2822 3870 3058 2216 3952 3052 5224 4894 3458 3282 3466 Androsterone Androsterone 25202 25408 24796 24774 62324 24992 23742 23192 22782 19884 26480 26116 26572 26194 66688 26102 25804 24576 25938 107484 26060 26976 24602 27784 25028 25642 27098 27690 25380 25380 Azythromycin Azithromycin 121546 118096 149344 113098 132002 143770 150136 139482 175970 160110 70516 74750 123704 113558 156850 140756 144570 134162 135782 143804 73510 79272 142886 136366 108348 102958 119518 130210 130398 135986 Benzene Benzene 1804 2272 2496 3500 1968 2128 3026 1662 3038 2508 3386 2910 2922 3518 2458 2066 10050 2682 1738 2426 2114 2460 2492 3328 2068 2310 2474 1612 2794 2704 Benzocaine Benzocaine 648 868 932 1336 1840 904 736 1280 952 1078 908 1180 822 664 786 574 504 1316 1190 734 990 772 940 Betaine Betaine 2180 1912 2124 1892 1996 2216 2694 2076 1468 1556 1908 1678 2748 2760 1330 1682 3044 2996 1292 1172 5452 5702 4022 4358 6250 4898 5308 4458 4090 3376 Cadaverine Cadaverine 1152 1022 924 220 766 802 492 446 682 1310 838 738 830 908 778 918 670 876 786 696 1008 1138 950 708 1332 988 1264 1260 940 986 Caffeine Caffeine 1154 1248 11276 9300 846 1014 942 880 872 692 898 1098 1144 1142 926 1098 1048 1234 880 1090 1072 1304 900 828 1006 938 872 1476 772 1184 Cinnamic acid trans-Cinnamic acid 12702 11040 7524 8510 10150 10166 10252 9722 6806 6610 9018 8678 8454 9204 7348 7498 6532 8590 8160 8444 10028 8006 6694 8046 8538 9126 8642 8770 8306 9582 Cis_cis-Muconic acid 1850 1228 1472 1514 1154 1182 1230 1246 858 1198 876 1190 1134 1218 1502 1590 1652 1556 1576 1574 278 264 334 1104 524 784 518 722 858 968 Citicoline CDP-choline 774 908 1052 1224 1112 1448 1026 1046 944 1292 1272 870 1188 820 1526 892 548 732 984 538 320 1776 1428 856 866 472 330 722 1242 Citramalic acid Citramalic acid 938 468 796 704 646 530 502 398 754 594 1432 1000 764 936 878 864 1030 1008 570 910 532 676 1244 1118 852 612 840 876 812 1124 Creatine Creatine 7788 6710 6694 6148 5434 5002 4554 4362 4328 3818 6440 5318 6648 6614 6770 4820 5554 5578 5286 4926 7924 10144 7490 5970 8802 9710 6714 7000 7112 9146 Cyclic AMP 3',5' cyclic AMP 1070 1376 1124 1676 1120 1360 Cysteamine Cysteamine 886 838 1072 118 7096 96 612 1172 320 130 574 388 594 182 416 2570 1138 354 1154 1308 1002 1500 1008 910 466 1028 1244 950 1712 Cytidine Cytidine 1790 2088 1076 1590 2320 2324 2520 2380 1522 2184 2288 1660 1630 2540 2250 3390 1542 2106 2076 1906 1794 1172 2392 3122 2946 1892 1446 2112 2852 2646 Cytosine Cytosine 694 1466 1080 1070 1338 1008 1490 1122 1420 940 1740 1474 1818 1398 1062 1366 1288 1490 1266 1340 770 1194 1804 1784 1902 1464 1912 1252 1530 1530 Deoxycytidine Deoxycytidine 20374 17596 20318 21468 15046 12984 6160 5440 14206 11996 15056 14378 18606 21274 8778 8258 21438 17306 13704 14012 35666 34436 22238 22852 28584 30832 28818 29992 26168 23590 Deoxyguanosine Deoxyguanosine 8042 7196 35580 37422 41114 39772 11894 11838 10310 9830 17376 16246 8308 9606 21746 23678 14386 12400 9602 9308 5642 5590 8246 8344 7910 8816 5766 7472 13788 14126 Dextromethorphan Dextromethorphan 1520 922 846 696 598 944 1092 908 390 582 330 320 616 430 746 510 1644 992 672 1204 984 2088 2114 980 994 616 620 DGTP dGTP 1040 1062 980 974 1134 1172 1220 1356 1186 1180 748 766 1056 966 1382 1310 1286 1270 1216 1228 900 934 1362 1332 1196 1240 1148 1106 1180 1196 Dimethylglycine Dimethylglycine 1982 2234 1712 1640 1634 1242 1766 1368 1828 1834 1760 1764 2070 1960 1682 2048 2162 1888 1842 1504 428 358 1118 1490 1664 1726 1598 1400 1806 1810 DL-2-aminooctanoic acid 2-Aminocaprylic acid 2316 2172 1886 2678 1500 1722 2008 1802 2276 1848 1812 3110 1742 1988 2470 2458 1982 2016 1968 1944 2636 1582 2264 1874 2152 1818 2022 1850 2182 2304 Epinephrine Epinephrine 1094 1616 1064 782 1156 1606 1480 1632 920 874 1070 1492 954 852 1102 1468 1186 780 748 840 462 812 1160 1140 1374 1124 940 1014 1150 910 Ethanolamine Ethanolamine 1746 1930 1404 1344 662 708 934 826 2556 2214 2324 1988 1188 1500 1154 1202 2076 2396 2156 2616 1434 1036 1036 906 808 926 1904 2090 2668 2164 FAD FAD 1278 874 1376 1366 1466 1378 572 256 426 1008 722 700 1262 978 844 740 588 868 584 1336 1870 1992 2238 1278 1824 1498 1530 1368 1350 628 Glycerol Glycerol 4716 4842 3722 4056 3424 2948 2758 2948 3046 2850 4130 3302 6304 4758 4022 3526 3540 4244 4624 4186 11492 10208 5856 5774 6428 5878 6210 7206 6504 7496 Glycerophosphocholine sn-Glycero-3-phosphocholine 1236 1642 1544 1456 1414 1316 198 1526 926 1460 1388 1774 1682 1502 1232 1154 1532 1562 1110 1204 4282 3824 2600 2220 2668 3020 1928 2244 2250 1566 Glycine Glycine 2052 2514 1856 1746 1338 1136 2872 2334 1010 906 2608 2598 1850 2342 3704 2878 1970 1932 1236 1440 1568 1774 1812 1714 1296 2578 1778 1764 1736 2244 Glycyl-L-leucine Gly-Leu 4318 5476 3436 3680 6538 7530 4732 3570 3640 3768 3108 3818 5920 4786 5340 7128 4310 4570 4748 3596 3706 4472 3604 4658 4202 3624 5264 5014 3172 3142 Glycylproline Gly-Pro 1532 1184 900 892 1626 1430 642 870 724 408 876 630 1028 990 634 604 1182 904 636 1262 3940 6230 1302 1228 2996 2574 2700 1186 1250 Guaifenesin Guaifenesin 3776 3586 2528 3080 3332 3516 1198 1590 3434 3330 2496 3474 2692 2422 2908 2680 2776 2822 2268 2386 1810 1550 2914 2770 1586 2152 3520 3502 6248 4594 Guanine Guanine 52812 47128 69374 66648 53528 57236 60602 47716 52996 49414 71006 79636 66416 70808 73998 69572 66340 76466 64842 65318 26326 16172 51678 51810 35816 43348 31044 32764 55320 62012 Guanosine Guanosine 26864 23936 38994 37146 27726 27626 33024 27454 23844 29120 38654 40638 34974 36914 42722 44006 33444 37732 30180 33434 11200 11630 26404 25458 19620 15652 16452 14448 26766 30194 Hypotaurine Hypotaurine 1190 1996 1500 1648 1192 1188 1770 1174 1622 1518 1686 2186 1602 1892 1612 1962 1610 1984 1514 1510 642 664 1702 1208 1344 1844 1114 528 1572 1316 Hypoxanthine Hypoxanthine 60240 59716 81760 88798 52356 52060 63012 50006 65918 70404 79146 52476 79448 92944 96842 79570 84946 90876 78356 78838 25532 27102 69764 68714 44968 46452 40082 34900 65958 67260 Indole Indole 2970 4216 3842 2950 3228 3738 3542 3514 3132 2814 3824 2926 3876 3052 3676 2694 3614 2900 2290 3434 2802 2628 2672 2942 2986 2570 4052 2762 3290 2638 Indoleacrylic acid Indoleacrylic acid 81454 91862 93164 86246 82900 78838 92558 92174 62508 70950 68354 89296 98096 84258 76064 84886 82558 83242 74314 72478 79344 68150 76932 77898 74342 72420 76280 62908 76454 70478 Inosine Inosine 11814 9900 19362 17042 9550 8888 14234 10190 14092 14354 16126 13868 15940 17778 24062 22842 17084 22324 17006 13254 3028 4544 14832 10546 7356 6450 5846 7324 11418 12696 Isobutyric acid Isobutyric acid 71490 81854 74532 64764 7710 54310 61426 52818 37404 63186 83618 70558 67158 58074 72892 87620 70166 89430 65084 64464 75426 67192 Isovalerylcarnitine CAR 4:0;3Me 6580 5976 6710 6210 5012 5420 5692 5988 4628 5692 6264 6626 6012 6082 5954 5720 5966 5000 4996 5704 3416 3000 4016 3248 3322 2616 3252 3004 3676 3866 Kynurenic acid Kynurenic acid 1320 1548 924 1036 812 866 740 696 754 824 920 748 732 858 948 1074 826 1508 1722 518 1014 1502 1148 700 868 L-Acetylcarnitine CAR 2:0 28038 33254 39852 35166 27946 32860 27238 29712 31312 29770 32212 35598 38688 38944 36190 33150 35500 34436 28784 32098 26244 29150 31644 34756 25464 32538 23274 27958 29920 36456 L-Carnitine Carnitine 6562 6026 5340 5146 4668 4600 4580 4664 4492 3994 5648 5504 6454 6156 4972 5168 5924 5416 4656 4962 6970 7030 5968 4980 6172 6826 5766 5860 5170 5430 L-Glutamic acid Glutamic acid 14156 13112 13768 11794 12348 12164 4226 3460 7728 7212 6724 7564 12356 12264 5910 5842 10014 9794 11892 11596 12894 14180 9896 9828 13662 14352 14672 14978 10962 11654 Lisinopril Lisinopril 2118 2096 684 1600 826 994 162 484 946 484 4360 802 2282 2926 2594 1926 688 856 L-Malic acid Malic acid 4522 6020 2866 2018 5162 4264 3974 5346 2086 2744 3414 3154 2638 3974 2770 2460 2464 2000 3382 2136 5350 7702 3856 3594 5706 4202 5066 4296 3920 L(-)-Nicotine pestanal Nicotine 1848 2460 2016 1554 1834 2046 1776 1510 1748 1796 2612 1348 1792 1914 1952 1726 2038 1954 2148 1812 2338 3274 2194 2090 2274 2186 2652 2668 1768 1868 L-Norleucine Norleucine 16232 16704 14804 14762 15024 14150 13686 13632 11642 11792 16534 14336 13660 15634 12424 11118 13684 14356 11890 13042 14538 16156 14218 12756 13288 16280 5610 4662 14708 14712 L-Phenylalanine Phenylalanine 182396 167842 136580 132688 148326 147308 153108 153424 123658 122472 167092 159438 134430 150316 131458 120538 113190 138588 127222 130566 163952 160208 125448 136954 130672 143248 134472 121670 128468 145826 L-Tryptophan Tryptophan 28540 33714 31226 30132 29480 28922 30436 32032 21786 26242 27530 28428 32014 30902 26384 21336 29564 29608 25006 20412 28938 25904 28392 24618 23696 21792 24638 23072 29332 25270 Maltitol Maltitol 312 218 68418 60204 2952 2170 100 96 65046 59450 64246 65774 68884 67522 74698 82908 71196 66394 54540 75118 322 322 51692 63592 718 986 178 280 67838 70242 m-Coumaric acid trans-m-Coumaric acid 30304 29112 26000 26846 25170 26814 17504 20858 24746 23844 19066 28498 27198 24628 17280 24658 24340 23290 23204 18152 16156 19502 12968 20562 12396 23732 25658 Melatonin Melatonin 1688 1314 1118 1188 1454 1446 908 850 840 922 706 672 1356 1440 1238 862 1238 1088 1216 750 1114 1130 982 922 1180 874 1210 1900 1702 2056 Metoprolol Metoprolol 824 1028 1302 1070 1066 1266 1862 1844 1126 668 490 460 800 986 800 666 770 1040 1286 996 856 1554 478 160 1218 872 682 1056 1178 1084 Mevalonic acid Mevalonic acid 18152 21144 22304 21056 20254 18330 22062 23178 20868 19900 23288 5050 23354 22796 26850 29916 25464 24506 24188 23090 5164 2870 5354 28414 19616 18930 27530 24208 N6-Acetyl-L-lysine N6-Acetyllysine 840 922 1004 746 964 808 868 824 922 862 816 910 1180 2194 678 644 1336 1292 1462 606 2174 1928 4574 4390 3506 2506 2400 2136 2788 3052 N-Acetyl-L-alanine N-Acetylalanine 9082 10704 9882 8798 6674 7100 9202 8544 11280 6220 6408 9622 9338 5948 7058 9396 9340 8264 6534 7680 5420 6116 5868 5150 4738 6000 6436 6538 6354 6802 N-Acetyl-L-phenylalanine N-Acetylphenylalanine 7240 8752 2664 2258 5442 5628 1866 2048 2354 1308 868 922 3166 2554 936 972 2202 1828 1924 1906 10930 8602 2638 2556 7156 8034 6814 6054 2380 2244 N-Acetylputrescine N-Acetylputrescine 4290 4574 3372 3068 4020 3170 2492 2740 2500 3580 3520 3256 3922 4254 3274 3082 2752 3272 2984 3902 6460 6380 3978 3718 5364 5376 6118 5436 4682 5290 N-Acetylserotonin N-Acetylserotonin 2836 3018 3072 3214 4048 4092 2992 2802 4960 3710 3574 5006 4026 3138 4166 3898 3100 3666 Naproxen Naproxen 3444 2744 1040 1686 2908 2410 1302 778 780 808 1396 1208 1668 1550 736 480 1160 1298 1272 1304 4158 4344 1354 1294 2908 2630 2812 3942 1728 1460 Niacinamide Niacinamide 31738 32590 40296 38934 34726 33532 11208 11226 25832 25600 32606 27518 38736 43574 15360 15740 4376 5192 35106 31316 1398 1840 1804 28840 25188 1690 1408 2022 N_N-Dimethylformamide N,N-Dimethylformamide 16940 14630 11564 11798 6748 7630 8328 7254 7832 8020 14474 15772 12824 12330 13542 11236 11838 12596 12472 12342 7910 1614 11664 13172 10084 10370 1944 2278 12934 6774 Nutriacholic acid 7-Ketolithocholic acid 7168 7310 13384 11420 9384 11306 13158 9208 12498 13236 2356 3244 11252 13764 11714 11968 14982 15242 9684 8588 2032 2056 2942 3914 2260 3252 3682 4830 4728 5304 o-Tyrosine o-Tyrosine 25716 15680 19914 14422 17998 14184 24076 24914 12640 8964 32842 25444 31238 18456 16834 17454 9216 9642 17678 9110 27156 28622 26940 26628 26266 28898 10414 5606 20984 17368 Oxypurinol Oxypurinol 10708 11232 10652 9594 10240 10458 11154 11614 8202 7382 15044 14560 12808 12570 13770 10804 10958 11024 10772 10566 16988 14188 13392 13830 15254 15132 16024 15378 20572 17206 PA(16:0/16:0) PA 16:0/16:0 3640 3582 4400 3326 4206 4066 4082 5082 4370 4296 2840 2732 4986 4176 5470 4090 3726 4984 3486 3156 2196 2980 4828 3874 4026 3706 4170 3430 4588 3878 Pantothenic acid Pantothenic acid 6664 7968 8316 8096 6060 7114 7842 6888 6992 7220 9842 9936 8032 10170 6170 6750 6330 8174 7186 8594 3982 4202 5690 4894 5266 4382 4522 3724 5270 6054 PC(16:0/16:0) PC 16:0/16:0 14004 16928 15100 14386 12742 10820 10612 10428 9182 8478 11868 13396 13964 13672 9722 10362 10366 11000 10108 11022 74470 72710 90674 67430 67250 52972 34740 18840 10278 11412 PC(18:1(9Z)/18:1(9Z)) PC 18:1(9Z)/18:1(9Z) 4526 4100 4466 4668 4504 3164 2484 2040 2134 3632 4052 2674 2482 2712 2058 3106 3148 2062 2356 3502 2038 1838 1230 1434 1322 1296 1012 792 2412 3798 Phenol Phenol 1642 2004 628 884 1552 1808 1760 652 944 1530 962 938 842 1002 1228 1692 1224 962 788 1450 1502 802 748 1756 1912 2290 1882 1272 896 Phenylacetaldehyde Phenylacetaldehyde 6036 5536 4690 4874 4998 4846 4856 5010 5728 6550 3884 3380 5342 5076 4528 4542 6146 5854 6088 4530 3412 4254 5146 4420 5550 5044 5628 5786 5682 5774 Phenylpropiolic acid Phenylpropiolic acid 5146 5366 4476 4874 4508 4964 3544 3810 3770 4290 4710 3800 4668 4668 3956 3974 4588 4568 4034 3956 3072 4504 3950 4406 5576 Phosphoric acid Phosphoric acid 3962 4414 2762 3864 1028 1398 252 302 1000 1016 2272 2300 412 678 1360 984 3448 2466 1612 1436 1030 610 2850 1860 142 484 504 244 552 884 Pipecolic acid Pipecolic acid 160 352 910 654 414 662 290 432 876 598 1130 1166 910 1254 472 848 1012 768 920 1656 484 558 960 1026 382 378 462 722 1546 1194 Propionic acid Propionic acid 7874 9094 17106 16934 9856 8010 4834 4318 11526 12898 10482 10126 19580 20938 19516 17646 17482 17990 18168 17676 5724 5328 11086 8734 8656 5744 6748 6052 17110 17706 Propranolol 808 876 1634 1632 868 912 1004 1394 1064 1312 1646 1836 1348 1314 1802 1586 1136 1820 1046 1042 392 784 1474 1414 760 608 1018 582 1696 1238 Pyridine Pyridine 5524 5648 7808 8206 25036 5526 1890 2676 4006 4844 5082 2008 9468 7086 3568 10880 4504 6276 4486 5234 4084 4582 3588 5292 3782 4274 3466 Pyridoxal Pyridoxal 986 1170 1088 1424 906 824 762 732 650 1046 1008 202 1346 1452 872 1304 1196 938 1056 820 1322 1114 1244 1190 1008 224 2172 1316 Pyroglutamic acid Pyroglutamic acid 1804 1882 2040 1958 1878 1796 2170 1702 1692 1690 1780 1560 1720 1734 1582 1762 1836 1856 1706 1116 1226 1324 1232 1214 1266 1418 1322 1384 1574 Pyrrolidonecarboxylic acid Pyroglutamic acid 2460 2036 2190 2112 1832 1984 1548 2028 2322 1860 1864 2472 2090 2346 2192 2094 1034 1468 1684 1772 1782 1842 1808 Riboflavin Riboflavin 3500 3530 3134 3758 2972 3214 5230 4878 3126 2718 5364 4260 4636 7308 7064 4778 5554 3754 4316 5270 6222 6624 7758 5306 5322 7210 5668 7628 8042 Ribothymidine Ribothymidine 2454 2154 2764 2386 1910 2960 2698 2994 2440 2866 3012 3598 2892 3034 2876 2354 Sebacic acid Sebacic acid 1724 1632 1948 1900 1760 2506 39986 690 806 2054 1798 2600 1780 2324 1948 1658 2772 2070 2406 1762 1804 2548 Shikimic acid Shikimic acid 728 656 826 618 646 666 604 508 642 796 752 684 608 766 798 442 382 1042 1114 1558 1410 1460 1714 1638 1436 Sorbitol Sorbitol 8186 8344 6668 5330 2614 2858 268 742 3590 3258 5864 4326 1172 1004 2974 3010 6230 6778 3440 4040 1458 1044 3942 3380 606 940 686 374 1328 1522 Spermine Spermine 17740 17128 21548 22328 15626 15384 13080 14548 14558 15200 15536 13668 17700 18838 13602 14186 17320 16962 15492 15386 7512 7234 10204 11964 7732 10052 10078 8032 13966 12410 Succinylacetone Succinylacetone 2222 1606 2338 1920 1966 1478 1840 1904 1640 1650 906 1134 1294 1582 1676 1716 1304 1714 1986 1886 460 400 804 878 752 1408 684 1250 1196 1100 Taurodeoxycholic acid Taurodeoxycholic acid 1094 1030 1242 1004 1220 1336 1042 874 1482 1106 1304 1036 1034 904 1244 1030 1164 1430 Terephthalic acid Terephthalic acid 776 812 1450 1560 1212 1738 1204 1194 1720 1642 246 308 1270 1568 1152 1004 1598 1932 1046 1086 300 500 774 510 648 326 622 480 384 866 Tiglylglycine Tiglylglycine 302 264 2184 1080 388 312 454 222 1106 1126 1094 1394 1706 1122 766 684 1638 1508 1608 1030 328 508 882 802 314 324 348 358 1324 1112 Ureidosuccinic acid N-Carbamoylaspartic acid 5896 5126 5146 5322 5712 3056 4106 4536 2696 3070 5634 5546 4614 4810 3660 8104 6550 3116 3250 5390 6414 2798 3670 3596 4858 5348 6646 Uric acid Uric acid 8576 128 200 348 256 7418 8100 154 660 1042 1010 852 758 946 126 666 396 9648 8912 1022 1624 10024 876 232 Uridine Uridine 1516 2106 1216 1082 1908 1610 1514 1778 994 854 946 1158 1080 996 1288 1306 816 1034 1048 1812 1618 1930 760 986 1786 1760 1706 1534 1066 1134 Uridine diphosphategalactose Uridine diphosphategalactose 816 804 1466 892 586 980 1016 1098 722 878 1016 1056 1170 1402 2184 1676 864 1272 1176 1226 1164 154 1280 1102 1902 1702 Urocanic acid Urocanic acid 1352 1782 1322 1486 544 418 566 274 604 842 1022 1072 346 356 610 504 1300 1082 536 672 606 324 900 818 582 362 650 364 428 622