metabolite_name 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15N2-L-Arginine iSTD 560 471 939 548 555 591 380 614 567 532 674 619 515 532 698 668 814 818 565 792 CUDA iSTD 358082 350398 355801 351836 341670 344632 347634 193126 330870 331104 356123 335599 343252 333312 359566 361812 358502 344786 338741 349394 D3-1-Methylnicotinamide iSTD 549080 587325 662115 589785 721442 632940 621124 388665 575418 625140 593206 541655 546784 508044 692966 628326 574525 557186 506472 582050 D3-AC(2:0) iSTD 214343 207657 238659 218368 287768 249827 256853 140877 214332 232871 248099 216315 201023 208011 288593 236679 223359 227784 174569 230789 D3-Creatine iSTD 6895 7185 8729 7471 11193 8150 8256 6795 8447 8044 9448 8022 8941 7374 12451 10283 7913 6666 6518 9018 D3-Creatinine iSTD 532115 550365 585628 544671 615780 562293 594716 389651 555792 568071 583725 540755 562830 517978 617066 621387 569087 536529 492624 564970 D3-DL-Alanine iSTD 175 259 269 227 335 215 202 202 299 313 260 225 243 227 442 414 78 142 217 265 D3-DL-Aspartic acid iSTD 5550 5490 5247 3945 7042 4932 4203 3859 5749 5028 5370 4291 3907 3697 7966 8747 4015 4292 3895 3584 D3-DL-Glutamic acid iSTD 7780 8921 7622 6215 11120 7662 6374 6734 8041 8320 7122 6503 5566 5312 11236 10938 5765 6320 6389 5319 D3-Histamine, N-methyl- iSTD 2957 3085 3447 2928 3362 3199 3130 2133 3024 3140 3256 2976 2689 3129 3529 3289 3248 3261 2917 3437 D3-L-Carnitine iSTD 153996 154074 185714 175203 236733 162556 176326 157194 184262 180994 170022 167120 160598 139812 236124 213432 151866 152418 133053 137623 D5-L-Glutamine iSTD 4172 4254 4358 3807 5261 4194 4186 2761 4827 3759 6658 5848 5126 4933 8743 7298 5501 5441 5105 6282 D9-Betaine iSTD 333562 326473 366314 330120 444506 372717 403894 242134 352136 355101 379148 336514 333685 314108 456754 387907 337981 328877 281876 352996 D9-Butyrobetaine iSTD 374074 382776 432603 419040 546630 406171 420318 361756 435713 440556 421697 401664 378617 327689 557160 518439 365933 372502 319704 320617 D9-Caffeine iSTD 175482 171433 180325 163531 160407 158257 159811 88418 168125 157524 165454 153711 164942 150219 169704 177846 166586 177999 176419 170460 D9-Choline iSTD 54213 58706 95139 81323 113042 56687 66406 75474 54266 75003 110989 100662 91803 88140 125864 125613 76596 74129 66626 81572 D9-Crotonobetaine iSTD 195114 195786 221605 202670 270031 199012 225929 171857 213758 215633 215061 199745 187068 159252 276962 246486 187634 189334 156718 166218 D9-TMAO iSTD 49339 46795 57262 50689 59245 53584 52840 30060 49899 53088 56895 53394 47652 51590 60259 52370 55034 54612 45446 58293 Val-Tyr-Val iSTD 172526 188083 251569 204020 224202 205210 216557 82113 184450 203670 284644 240991 190077 265330 249704 195846 265290 295885 210862 242573 (+)-Pseudoephedrine 60 61 76 48 55 56 52 58 63 61 78 52 57 56 49 61 62 62 52 58 (3-Carboxypropyl)trimethylammonium 55565 57002 59747 56513 45124 55942 46673 46673 54196 57541 51241 53356 48149 48869 46255 44714 52939 58056 48215 45173 (R)-Butyrylcarnitine 401047 425974 704968 628644 353118 503465 332794 348519 366321 505836 201565 258318 168725 217718 142880 116888 324843 366117 198111 420361 Trehalose 292 325 346 316 757 333 228 234 295 253 794 856 761 794 912 826 860 818 709 768 1-Deoxy-1-(methylamino)-D-galactitol 212 283 402 287 365 283 340 326 333 316 350 316 279 328 373 276 369 323 393 344 1-Methyladenosine B 19491 15343 19190 17230 14858 18608 13923 12284 12744 18401 13698 13608 12522 10264 9759 9363 16618 14968 11241 13378 1-Methylguanosine 2468 2932 4634 3430 2262 4062 1849 1496 3129 3678 1739 2173 1206 1807 994 1003 2993 2913 1486 1889 1-Methylnicotinamide 973461 977259 1000516 892112 628319 983094 833592 606298 839579 932640 1347515 1286366 1304496 1474305 1128113 1018852 1407222 1460014 1250345 1427657 2,6-Diaminopimelic acid 57 76 81 68 76 65 70 58 104 77 102 80 91 95 117 92 126 119 80 97 2-Aminopyridine 31 25 14 33 13 36 61 36 22 16 14 32 59 56 74 30 30 50 26 2'-Deoxycytidine 24087 19868 22653 17106 6287 16977 11904 6451 15899 5068 55 55 64 62 44 42 83 64 60 76 2'-Deoxyguanosine 5'-monophosphate 11820 9737 195473 157118 10370 8384 136951 13814 9015 8821 63278 49705 3785 46676 4250 4425 52231 3765 55337 44455 2-Deoxyuridine 680 568 600 645 680 640 628 530 666 613 18763 53579 4621 54941 22548 31080 100201 132259 57065 8661 2-Methylbutyryl-L-carnitine 1282090 1362009 1986418 1549258 1191273 1278907 987433 1058415 1057776 1513888 579269 653777 506323 830861 569281 480313 1021655 1127074 800779 1107694 2'-O-Methylcytidine 4042 2777 2738 2766 1642 3704 1765 1134 2618 3315 2318 2354 1769 1981 1297 1167 1937 1990 1328 2950 2-Pyridone 48 50 49 44 59 45 53 51 46 45 57 61 50 47 51 51 48 51 49 53 3,5-Dihydroxyphenylglycine 993 468 313 793 361 634 302 535 252 246 267 642 777 700 408 817 487 477 342 297 3-Aminotyrosine 5037 5129 6771 5679 4054 5630 4288 3840 4605 4744 4912 5747 4870 5182 4759 4216 6142 6826 4955 5856 3-Chlorotyrosine 2354 2445 2699 2429 1787 2397 1784 1256 2011 2332 2347 2305 1979 2376 1699 1501 2776 2882 2327 2411 3-Hydroxybutyrylcarnitine 25219 27281 33924 28730 22161 31319 22990 15457 21452 25492 63053 73539 54763 51993 45518 39431 66824 78710 44873 52496 3-Hydroxyproline 46832 53 24 29 40 45 30 46679 14420 32 2301 1793 1573 1625 2218 2435 2091 2443 1566 1670 3-Indolepropionic acid 146 175 200 159 112 175 160 140 163 144 148 173 165 156 127 169 185 180 134 186 3-Methylhistidine 5110 5548 6942 6423 4617 6005 5377 3835 4968 5887 5847 5756 5426 5715 5250 5235 7378 7891 6261 6561 3'-O-Methylinosine 210 204 267 237 236 280 187 326 206 236 238 304 242 285 195 209 254 216 169 442 4-Acetamidobutyric acid 6438 6377 8019 7447 4882 7442 4572 3564 6149 6725 5218 5561 4825 5574 4477 3463 6720 7601 5074 6972 4-Aminobenzoic acid 2394 14931 2655 3286 1464 2257 4339 1313 1993 2096 3480 2864 2066 2511 1614 1768 2851 2999 2172 2455 4-Guanidinobutyric acid 4765 5768 5820 4962 3601 5857 4642 3919 5033 4885 5911 5464 4844 5581 5028 4634 10382 9697 7860 8678 4-Hydroxybenzylcyanide 82 97 126 110 95 122 106 120 94 119 86 115 113 115 96 122 104 131 102 112 4-Hydroxymandelonitrile 826 750 836 569 727 945 772 400 645 833 2152 2438 1861 1963 2126 1734 2996 2306 2278 1603 4-Imidazoleacrylic acid 7971 9338 5213 8186 7616 3297 6483 2724 21703 3615 5503 5776 2273 2723 4489 3138 6919 2934 2806 7271 4-Methyl-5-thiazoleethanol? 10346 9978 8135 6244 3629 8628 2106 3762 7261 8739 4728 4137 4792 4893 3313 2822 4865 7078 5528 4414 4-Picoline 978 2815 968 880 869 856 856 949 884 860 943 837 891 835 877 847 881 922 832 917 4-Pyridoxate 274 254 255 258 178 308 168 135 231 259 223 282 212 294 174 190 264 271 252 300 4-Trimethylammoniobutanoic acid 4455 4653 4945 4751 3875 4676 3801 3889 4679 4872 4256 4436 3949 3946 3962 3695 4446 4821 3948 3598 5'-S-Methyl-5'-thioadenosine 1047581 836209 948118 1060354 673117 968046 894514 550143 788863 868159 603569 588549 504702 641915 464126 443470 651807 699127 601926 813477 6-Aminoindazole 175 171 165 165 214 190 175 181 146 166 144 172 179 186 174 183 154 172 176 149 6-Methoxynaphthaleneacetic acid 1099 965 967 939 1040 1012 1100 1064 1001 926 1112 1062 1133 1081 1046 1015 1077 945 1026 1070 8-Oxo-2-deoxyadenosine 4577 4966 6748 5245 6826 6336 210696 5366 9805 5482 9869 11366 16869 9984 13790 11417 10801 14771 6531 11582 Acetaminophen 272 770 321 263 218 277 281 276 290 282 255 282 277 256 242 282 268 258 231 301 Acetylcarnitine 492226 467768 1073003 1005423 409275 468705 273338 443837 267004 566027 535565 775255 464365 731110 492922 502460 996090 1031528 567379 1032592 Acetyl-L-carnitine 1862 1624 3449 3134 1319 1683 1088 1822 1174 1774 1745 2544 1774 2504 1699 1666 3276 3365 2152 3533 Adenine 13684 13718 17756 15716 14884 15891 15471 9631 23656 15892 16178 14191 18253 13670 19477 17675 18936 34413 18103 16635 Adenosine 6016 5851 8000 6545 8722 7736 213426 63 13520 6366 14606 13987 61 13364 22327 17581 13991 18621 11835 16322 Adenosine 5'-monophosphate 206467 178101 194112 155644 166023 166938 136293 242036 154907 149707 59202 49356 53280 46676 65255 67782 51989 53860 54607 44455 Ala-Ile 1485 1489 1886 1360 1252 1441 1246 990 1601 1594 1935 1723 1765 1856 2039 1543 1894 2209 1802 1549 Arginine 92170 56686 58401 80264 54172 63598 35837 86464 64159 53647 87711 78620 72239 68280 110048 120821 90278 89393 93282 104338 Aspartic acid 18475 16949 9538 9382 13707 14671 15622 9245 16766 12875 69864 51016 48814 50527 66884 76115 46471 59520 50200 22985 Asp-Glu 6 10 10 10 6 7 9 9 12 16 12 7 14 9 14 Benzyldimethylstearylammonium cation 1311 482 481 1425 760 728 561 567 427 644 1310 597 437 258 754 478 451 205 497 641 beta-Alanine 46153 46036 49349 42846 41004 46367 40904 38728 44466 44434 45250 44121 41650 46911 43060 39648 47980 50411 44962 46296 beta-Homophenylalanine 8164 7054 7680 6036 3056 5884 6639 3936 7588 4705 2990 3280 2279 4268 2395 2268 5954 5179 4667 4687 Betaine 776105 775439 752579 687064 564111 834058 658798 517003 693601 752644 802725 763756 727840 812222 667556 602078 900091 934425 775857 788605 beta-Nicotinamide adenine dinucleotide 108556 82368 55413 88524 73005 75629 73038 70357 84726 69266 11337 23492 25584 21385 18700 32038 19228 16329 18635 14686 Betonicine 81 69 55 48 84 49 48 68 92 48 83 61 81 50 69 57 45 72 48 60 Biliverdin 2638 2641 3204 3544 1810 3086 1689 1842 3442 2417 1525 1344 1484 1849 1204 997 1552 2072 1394 723 Biotin 1692 73117 104940 2164 51586 93142 1662 486 2305 82952 2999 106323 84297 3206 2320 59764 137967 145455 3010 107625 Bisphenol A bis(2,3-dihydroxypropyl) ether 324 369 334 387 332 335 300 264 283 341 295 349 359 249 344 315 301 205 299 263 Caffeine 611 2049 659 1066 427 567 792 481 583 611 971 578 648 624 428 636 472 484 780 883 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester 719 685 797 1176 879 704 742 772 671 700 1006 729 1142 682 769 720 798 788 748 716 Carnitine 780423 769556 769959 677917 619754 764193 723716 620132 830409 791744 805098 867965 808511 779146 785327 721143 769066 859380 751993 722704 Cetirizine 27 28 36 36 31 32 26 24 21 33 34 42 37 30 30 34 35 28 28 32 Choline 2523495 2369670 2088631 2057640 1822120 2421116 2285016 1746741 2412880 2240874 1970954 1898866 1933760 1974967 1772928 1707758 2206989 2271821 2206876 2175668 cis-lambda-Viniferin 3015 3856 3284 3933 2790 3237 3021 40221 2960 3297 3921 2858 3113 3474 2592 5309 2985 3083 3850 6521 Citrulline 19731 24319 26929 19432 16817 26478 19707 13775 22429 23025 23007 19197 15089 18324 21047 19122 21636 25295 21413 18587 CocamidoprpylBetaine 936 947 1005 1123 1160 1083 1214 1198 937 898 1055 926 864 920 903 1051 1073 910 1015 892 Corticosterone 1786 138 431 599 1817 776 385 423 863 439 2450 982 428 426 451 454 484 408 1074 466 Cortodoxone 1608 774 417 1110 1405 776 392 445 743 456 2450 815 451 428 440 454 484 408 1074 466 Creatine 2961836 3026896 3305901 2980730 2647307 3013490 2702085 2586149 2991498 2931707 3072956 2968168 2718854 3001607 2851392 2552985 3284780 3384552 2952741 3052765 Creatinine 452893 433949 443164 419879 266785 466698 308813 312399 403885 418920 462931 447719 424740 465622 330213 315380 496186 511972 464169 466121 Cysteine-glutathione disulfide 290 402 429 339 210 298 360 183 382 276 448 387 329 476 291 265 426 424 419 304 Cystine 664 846 1082 773 274 967 735 268 708 648 1913 1158 1268 1735 748 638 1614 1111 1484 1625 Cytidine 118129 103763 104262 73849 68642 101653 76782 42562 107944 85312 87767 88134 75628 94511 82088 73672 112013 113210 97590 93438 Cytidine 5'-diphosphate ethanolamine 10198 8078 3721 11747 8573 6414 5960 6347 8370 5668 5573 4765 5814 5164 8141 11033 3680 3795 5119 1666 Cytidine 5'-diphosphocholine 162490 128441 66493 122888 86388 89984 86886 79796 110008 95883 94375 71596 89024 53919 94040 138740 54096 55005 87140 26312 Deferiprone 182 174 156 154 192 172 206 194 153 171 227 183 184 178 209 216 171 147 197 177 Dehydrocholic acid 597 575 528 440 467 614 410 98 260 418 131 126 129 125 354 102 297 88 159 130 Didodecyl 3,3'-thiodipropionate 720 1179 920 730 890 594 283 252 308 1858 610 712 536 287 904 493 568 215 426 569 Dihydro-4,4-dimethyl-2,3-furandione 890 1155 1370 1707 987 1700 1239 13437 1083 1046 1506 1148 1486 2083 1366 1936 784 1008 1171 1397 Dihydrocapsaicin 752 658 763 329 593 930 580 448 596 1049 898 604 945 610 1692 922 1161 633 620 712 Dihydrocoumarin 2070 3974 2568 2765 3424 5217 4159 2867 1826 3642 2270 3476 6288 1988 2055 2031 2496 6555 2450 2112 Diphenylmethylphosphine oxide 481 460 376 418 478 400 385 441 385 479 380 526 478 398 569 514 450 508 457 428 4-Hydroxy-3-methoxymandelic acid 21117 20681 17741 23257 8123 32415 34753 11022 9371 14061 11149 16685 18419 30459 21211 34737 10210 11946 15409 19156 Turanose 195 85 105 122 122 139 105 112 111 113 135 181 175 128 176 237 147 130 161 450 Ecgonine 609 639 739 627 401 745 444 271 567 558 635 631 524 749 552 376 698 787 554 733 Ergothioneine 7254 7279 7962 6735 5069 7147 6765 3710 6564 7126 7750 7489 6224 7894 5419 4881 7361 8075 6361 4334 Erucamide 40239 70652 358125 2851392 26696 81502 299295 84309 40701 68677 70270 33201 155867 98236 237689 46762 33253 41369 345098 58145 Ethylhexadecyldimethylammonium cation 610 239764 1017 1891 822 3542 1049 763 641 614 1040 676 856 609 548 826 912 647 1098 702 Ethylhexanoate 535 752 594 682 449 745 603 429 525 517 586 538 553 639 562 816 393 440 675 616 Flavin-adenine-dinucleotide 6909 6825 4255 5592 4945 5615 6343 3620 5257 4884 5264 5255 4606 4941 5965 4835 4383 5976 4697 3310 Galacto-N-biose 11565 9141 10135 9129 5945 9221 6871 6567 8716 8565 13009 12784 11045 12726 12461 14440 18183 15560 16203 14258 Galactosamine 3208 2351 3885 3290 3294 1827 1802 6270 1446 3495 224 513 311 292 203 357 236 146 142 566 gamma.-Glutamyl-L-glutamic acid 4318 4603 1020 3314 3854 3094 3114 3068 7544 2486 7015 3333 6033 3354 11007 13138 1692 1964 6482 1436 gamma-Glutamylglutamine 14971 16626 7098 10204 11809 11946 4578 6926 16332 10288 13473 9241 9942 8535 15852 19071 5840 7375 11920 4723 gamma-Glutamylleucine 1382 1365 1184 976 981 1376 1309 939 1778 1079 1517 1268 1395 1131 1303 1259 1371 1735 1546 1293 Glu-Gly-Arg 54225 63993 67288 50871 41074 55230 47636 46814 61134 63144 7722 8744 7652 9373 8312 8352 11645 13594 10522 12185 Glutamic acid 335751 379798 308933 270133 291617 313776 360485 286258 330132 316283 694026 692011 610081 670710 878452 850894 631478 769144 760336 557409 Glutamine 667820 659956 618923 567831 560657 680950 622050 430280 618726 592760 618356 601090 513722 590564 580559 511500 661554 720132 570147 572032 Glutathione (oxidized) 6335 2971 1037 7135 3856 3104 3606 10487 3077 2536 2279 2462 2312 3112 2851 3323 1283 1588 2652 1522 Glutathione (reduced) 1159794 1437832 1088972 922998 978567 1292471 1119924 1028275 1068573 1109244 1096998 1082722 966052 975625 1197992 1288464 1009719 1129914 1010638 928261 Glycine 1306 1111 1264 1011 913 1291 1174 778 1318 1034 2624 2022 1741 2339 2051 1982 2257 2754 2124 1969 Glycocholic acid 70 57 76 69 56 55 31 37 43 59 75 89 102 96 61 63 75 81 68 125 Glycodeoxycholic acid 163 247 334 232 201 265 133 110 223 240 261 376 258 314 218 207 196 195 191 345 Gly-Leu 182 151 166 196 119 152 163 111 143 154 138 165 124 181 93 138 121 202 120 176 Gly-Tyr 156 155 208 263 175 156 234 196 153 168 187 302 168 246 160 166 321 398 189 141 Guanine 39442 23732 48616 35939 24758 29654 25606 25852 22910 24210 13652 29868 10116 20623 10138 8076 32339 34130 8791 641 Guanosine 5'-monophosphate 32834 17884 14525 20240 26343 19037 13189 21386 23996 14879 9980 8740 10030 8313 11556 15372 6874 6425 7831 3278 Heptadecasphing-4-enine 29531 27602 31227 31651 32487 32256 15976 13341 26656 32206 39544 31543 22170 29992 36122 41222 37993 33771 31888 37026 Hexanoyl-L-carnitine 7613 7969 10542 9984 6118 9077 5973 5258 6395 9214 9604 9355 7762 9109 6071 5813 10534 11982 8951 10894 Hippuric acid 2825 3091 3906 2668 2315 3825 2070 2132 3410 2706 2233 2706 3242 3421 2586 2636 4659 4715 3438 3585 Histidine 49963 60648 74113 65049 45359 63401 60246 36309 57102 57985 77676 81824 70803 76693 72232 61399 106726 109715 86181 93487 Homoarginine 329 224 268 260 167 226 155 245 234 203 319 238 275 222 279 362 299 310 312 517 Homoserine 1309 1299 1902 1406 1315 1575 1477 925 1484 1477 1363 1088 919 1212 1142 881 1302 2081 1447 1355 Hypoxanthine 30 30 316032 31 36 23 26 40 34 32 17 22 23 23 31 26 26 43 27 25 Indomethacin 39 32 22 30 32 30 27 21 35 31 28 30 24 24 31 31 26 24 29 21 Inosine 45918 28978 129448 85177 26477 34510 31731 62984 25615 37979 12050 36250 7148 26672 9434 8237 51774 81027 9592 7699 Inosine-5'-monophosphate 52275 75893 14204 16582 49180 60735 45157 22051 88099 44875 4311 4838 6027 6587 8974 15736 5880 5755 6100 2160 Isobutylamine 429 421 462 400 499 414 494 463 462 451 475 462 438 460 484 404 458 467 477 481 Isoleucine 115103 117792 129568 114355 84308 131918 88230 70938 106901 119478 145437 142000 113877 152588 102726 98269 175573 182928 137470 143624 Isomaltose 495 532 428 594 513 585 540 587 529 517 188 725 326 606 225 269 177 180 429 733 Ketoisovaleric acid 41 31 39 32 33 24 33 36 40 42 9340 20584 2870 19143 10598 13425 33908 42525 21888 4758 Kynurenine 2173 2366 2593 2041 1190 2197 1775 1019 1784 1892 1941 1797 1391 2195 1255 1231 2557 2727 2165 2446 Lauroyl-L-carnitine 316 252 239 267 241 236 214 301 225 238 217 218 235 235 224 237 255 237 225 211 Linoleic acid 1999 2400 2578 2702 2119 4250 1565 1901 1945 2128 2128 1903 1673 1745 1762 2273 1664 1692 1952 2454 Linoleoylcarnitine 2150 1738 1655 2012 1071 1362 613 1019 1081 1494 6553 3997 4385 5959 4153 3372 3142 2991 4501 2206 Lysine 2525 1680 3434 2840 1733 1696 1169 2184 2230 1595 2966 2132 2111 1838 3838 3668 3111 2923 2719 3385 Maltotriose 68 51 47 78 68 120 55 63 64 35 74 66 174 74 152 216 23 18 23 325 Methionine 44508 42141 52027 44647 32157 50945 34616 24451 39116 43066 79650 85516 66537 90008 64738 50542 108463 118834 80019 85971 Methioninesulfoxide A 1776 1697 1958 1814 1194 2026 1503 1327 1245 1564 1592 1756 1287 1627 1544 1385 2222 2617 1838 2372 N,N-Dimethylarginine 38702 52262 29951 32818 28084 49744 35026 39242 50953 40007 58553 47620 52510 45986 65309 75588 56851 59013 62117 74892 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 8478 9986 11549 10443 7518 10285 9657 6109 9424 9533 12343 12933 11354 12283 11670 10138 16465 17184 14260 14545 N-.alpha.-Acetyl-L-arginine 268 267 281 292 225 242 276 268 296 209 479 650 353 552 510 527 529 574 440 633 N.alpha.-Methyl-L-lysine 594 628 632 679 479 681 625 428 624 693 689 669 603 744 584 489 745 768 728 702 N2,N2-Dimethylguanosine 1860 2837 2812 1882 1293 1909 1000 806 1752 2023 1284 1471 882 1354 828 846 2554 1973 1452 1310 N8-Acetylspermidine 23469 11464 11277 14952 8864 14363 6963 33395 16020 13250 11393 10292 13696 10382 14535 17202 18823 18674 23572 23113 N-Acetyl-5-hydroxytryptamine 3856 3150 2981 3343 1870 2907 3827 2130 2946 2641 1724 2090 1577 2554 1317 1569 2211 2572 2209 2925 N-Acetylhistidine 198 184 208 196 132 204 158 111 157 182 133 217 172 174 220 138 158 190 188 192 N-Acetyl-L-carnosine 119 125 167 130 112 180 125 94 145 155 291 301 233 329 276 245 336 425 225 274 N-Acetylsulfamethoxazole 18 18 27 33 17 18 18 19 23 14 26 12 16 14 8 26 13 28 21 12 Naproxen 947 769 983 972 572 813 858 613 797 854 1051 897 797 746 670 792 715 563 616 800 Nelfinavir 264 205 203 228 164 185 128 93 170 190 204 156 134 109 136 160 151 132 136 174 N-trimethyllysine 17596 13473 11383 12466 10682 14686 9064 18316 13324 12268 12804 11596 12884 13122 16529 19327 13975 16813 16766 17119 N-epsilon-Acetyllysine 276 232 398 308 312 328 328 310 357 370 269 327 228 388 358 291 309 330 235 233 Nicotinic acid 436 554 561 734 240 400 587 181 262 316 275 323 240 827 174 418 412 461 603 550 N-Methylaniline 1281 812 918 959 1127 882 1074 961 1174 970 1025 1025 800 931 783 967 1063 1096 1015 951 N-Methylglutamic acid 957 875 657 574 677 786 792 943 851 824 714 575 616 546 854 1005 589 614 556 579 N-Methylhistidine 27062 38077 63902 19615 18676 25263 21195 17404 18016 26409 38718 30285 26556 25492 35293 27481 54315 63486 25942 25510 N-Methylisoleucine 58 75 76 63 76 74 54 40 67 54 65 75 67 78 53 54 72 94 75 87 N-Methyllysine 620 343 743 876 346 464 365 677 390 419 400 456 491 420 590 655 604 542 664 940 N-Methylphenylalanine 5034 4920 6003 5230 3310 5283 158 2621 4466 4945 4630 4708 4177 4798 3260 2840 5849 6546 5433 5211 N-Methylproline 3468 3753 3874 3357 2869 3535 3378 2550 3560 3872 4006 3891 3801 4007 3430 3279 4576 4606 3929 3968 Norleucine 116572 107503 121813 108259 76644 127315 76589 65128 93532 106042 147235 151256 105851 152302 107803 97317 180007 197422 138305 131542 Octadecanedioic acid 565 279 376 377 214 314 568 243 452 417 492 340 549 268 260 457 422 307 307 426 Ornithine 617 591 2028 1667 839 953 1177 505 993 1041 2572 1483 2318 1743 2965 2742 2631 2396 1984 2687 Pantothenic acid 422 755 724 445 479 705074 469 233400 610 475 573545 610 520 429 448 402 634 898154 454 316742 Paraxanthine 314 311 404 261 304 441 265 337 430 319 289 270 423 430 280 233 504 456 393 436 Phenylacetylglutamine 75 68 81 82 67 63 66 57 74 83 94 95 66 74 67 67 93 86 69 84 Phenylacetylglycine 22662 22261 27912 25448 14594 26106 14825 12834 21850 22992 15400 16571 13180 17735 11221 10761 14561 14422 11472 12612 Phenylacetyl-L-glutamine 32 23 29 26 21 33 27 21 19 15 26 86 38 65 42 37 33 28 39 96 Phenylalanine 185070 168071 206384 178026 115777 169019 121374 89352 149950 154558 279455 294528 190782 303573 186531 178622 373447 409232 271781 261000 Phosphocholine 786664 706023 520656 1077376 640024 583958 1233725 821924 777529 645717 102420 99169 114902 98482 135887 233347 204224 211521 270370 67258 Pipecolic acid 2098 1199 2452 1886 1340 1265 897 1560 1531 1157 2152 1494 1572 1320 2670 2666 2341 2074 2129 2370 Piperine 146 145 464 125 124 194 145 147 140 210 187 187 186 183 196 186 165 132 178 200 Proline 230165 237200 233500 187920 159941 220698 205779 141376 227081 239301 228654 240859 205267 237958 179674 163609 270417 293197 228853 141084 Propionylcarnitine 197724 208567 325380 301265 166825 230736 138202 138968 165764 252086 86801 97909 76601 147764 88196 79493 215679 277380 121502 157979 Pro-Pro 6600 5944 5268 4637 3830 5635 4502 3081 4906 5247 4111 3477 3456 3647 3592 3121 4388 4780 4380 4596 Pseudouridine 5665 3945 2914 2481 1702 3656 2268 1270 3716 2768 4808 3313 3322 3880 2673 2908 4683 4332 5425 5897 Pyridoxal 5189 3134 4190 3317 2762 4903 3484 1730 2639 3559 13384 15260 11797 14216 10263 8297 20441 21070 13673 12330 Pyridoxine 14976 19183 20188 17540 9808 21591 13927 10760 16682 18189 26593 27664 19987 27975 16989 18946 22596 31942 24762 32454 Pyroglutamic acid 150839 173417 142308 124036 134925 142765 165487 131595 151153 148280 306136 306947 263277 302776 385393 377160 277811 342729 336988 248530 Desmethylranitidine 211 247 307 202 265 241 250 343 254 295 313 306 243 192 334 284 250 258 316 232 Ranitidine 100 101 97 120 110 118 100 114 120 113 108 97 99 101 108 95 111 97 108 83 Ranitidine N-oxide 20 17 29 29 12 26 26 23 22 22 28 27 24 27 16 24 30 36 28 21 Retinoic acid 1053 609 714 1315 1139 712 768 380 472 933 730 691 307 539 380 450 590 654 382 757 S-Adenosyl-homocysteine 152144 182697 226105 134056 108420 140079 146802 92320 138946 176415 55382 72198 42459 80966 49689 32629 76592 103669 67181 80408 S-Adenosyl-methionine 23308 15194 14709 35035 15162 18083 15455 19037 16954 13181 15896 11253 15940 11344 24080 30408 18765 21296 18406 9014 Serine 544 571 283 388 460 797 394 396 543 456 3657 3180 2993 3051 3441 3024 2957 2722 2990 2878 Serotonin 8273 9729 13721 10043 6220 10939 6436 5526 9552 9857 18966 18117 13377 18857 13192 11495 23609 26596 19572 5455 Ser-Pro 2527 2115 2405 777 1674 4465 1295 866 757 803 1213 1676 3313 1056 3808 1006 1550 2114 1421 3101 Stachydrine 7091 8802 9443 7282 6765 7783 6288 4959 7618 7526 11004 10844 9793 9350 10303 8445 12270 12824 9897 10298 Sucrose 8324 11391 9326 9768 6057 5609 9085 5154 7407 6116 7277 9398 5290 3970 6582 5366 7402 5222 5473 7987 Sulfamethoxazole 15 18 14 12 16 16 10 23 28 19 26 11 5 23 19 22 10 13 17 17 Taurine 47325 46437 53025 41764 39294 48424 46838 31834 48467 48155 50084 54138 44337 50668 42096 37936 53906 59382 46098 31430 Theobromine 314 311 404 261 304 441 265 337 430 319 289 270 423 430 280 233 504 456 393 436 Threonine 16014 15181 16850 14801 12087 17074 13251 10800 14311 14717 17182 17711 13841 19044 16137 14326 18875 21814 15856 16508 Tocainide 730 665 605 724 657 616 697 765 691 598 689 622 605 662 705 636 630 595 611 637 trans-Nicotine-1'-oxide 7499 21526 11592 25006 5796 14029 24768 4553 7132 8716 3114 6925 5380 27818 1654 15889 1050 7358 14760 17484 Trimethoprim 78 65 85 89 86 74 82 77 78 74 81 68 87 81 73 84 91 80 91 88 Trimethylamine N-oxide 1634 1608 1979 1659 1448 1966 1080 920 1561 1758 1691 1440 1582 1330 1450 1300 1494 1607 1224 1697 Tryptophan 59919 61293 82892 51737 46039 61407 48804 31429 58630 58558 92622 94983 60534 82952 79558 65703 110176 125908 82706 62693 Tyrosine 12173 11459 12516 11355 8301 12647 9641 7428 9974 10563 15684 15478 11571 15812 11101 10685 18219 19328 14397 14331 UDP-galactose 55221 37529 21854 40047 43593 34239 30569 29924 43158 33233 21133 18749 19060 18432 33701 41704 14578 14932 20364 7596 Urea 193 204 212 203 221 2102 200 204 253 209 248 169 224 179 267 246 226 2146 240 249 Uridine 5'-monophosphate 55985 59646 45659 37620 48736 46936 36780 58124 56820 46797 30496 25260 25632 26344 37566 43851 28513 33255 30482 20807 Uridine-5-diphosphoacetylglucosamine 240614 171339 92336 157879 138868 129999 125602 143336 151610 127084 66333 63087 72365 64178 96117 137898 68139 76789 98784 35294 Urocanic acid 344 298 1727 341 297 281 340 323 323 293 329 307 304 283 296 306 2419 299 324 294 Vanillic acid 21352 24621 27031 24778 25837 26941 23371 23073 28705 25754 29930 28560 28642 25031 27444 27465 32274 32323 27695 33873 metabolite_name InChI Key Species MSI Confidence Level quantitated m/z retention times 15N2-L-Arginine iSTD [M+H]+ 1 177.1114 9.21 CUDA iSTD [M+H]+ 1 341.2806 1.2 D3-1-Methylnicotinamide iSTD [M+H]+ 1 140.0895 6.01 D3-AC(2:0) iSTD [M+H]+ 1 207.1417 6.98 D3-Creatine iSTD [M+H]+ 1 135.0951 7.81 D3-Creatinine iSTD [M+H]+ 1 117.0847 4.79 D3-DL-Alanine iSTD [M+H]+ 1 93.0728 7.82 D3-DL-Aspartic acid iSTD [M+H]+ 1 137.0625 8.93 D3-DL-Glutamic acid iSTD [M+H]+ 1 151.0785 8.5 D3-Histamine, N-methyl- iSTD [M+H]+ 1 129.1202 7.09 D3-L-Carnitine iSTD [M+H]+ 1 165.131 7.51 D5-L-Glutamine iSTD [M+H]+ 1 152.107 8.32 D9-Betaine iSTD [M+H]+ 1 127.1424 6.99 D9-Butyrobetaine iSTD [M+H]+ 1 155.1739 7.54 D9-Caffeine iSTD [M+H]+ 1 204.1438 1.25 D9-Choline iSTD [M+H]+ 1 113.1634 5.05 D9-Crotonobetaine iSTD [M+H]+ 1 153.1583 7.57 D9-TMAO iSTD [M+H]+ 1 85.1319 5.36 Val-Tyr-Val iSTD [M+H]+ 1 380.218 6.64 (+)-Pseudoephedrine KWGRBVOPPLSCSI-WCBMZHEXSA-N [M+H-H2O]+ 2 148.1114 4.14 (3-Carboxypropyl)trimethylammonium JHPNVNIEXXLNTR-UHFFFAOYSA-O [Cat]+ 2 146.1162 7.6 (R)-Butyrylcarnitine QWYFHHGCZUCMBN-SECBINFHSA-N [M+H]+ 2 232.1542 5.55 Trehalose HDTRYLNUVZCQOY-BTLHAWITSA-N [M+NH4]+ 3 360.1479 8.58 1-Deoxy-1-(methylamino)-D-galactitol MBBZMMPHUWSWHV-WNJXEPBRSA-N [M+H]+ 2 196.1167 8.31 1-Methyladenosine B GFYLSDSUCHVORB-IOSLPCCCSA-N [M+H]+ 1 282.1189 7.15 1-Methylguanosine UTAIYTHAJQNQDW-KQYNXXCUSA-N [M+H]+ 3 298.1131 5.55 1-Methylnicotinamide LDHMAVIPBRSVRG-UHFFFAOYSA-O [M]+ 1 137.0696 6.01 2,6-Diaminopimelic acid GMKMEZVLHJARHF-UHFFFAOYSA-N [M+H]+ 3 191.1021 9.63 2-Aminopyridine ICSNLGPSRYBMBD-UHFFFAOYSA-N [M+H]+ 2 95.0594 5.14 2'-Deoxycytidine CKTSBUTUHBMZGZ-SHYZEUOFSA-N [M+H]+ 1 228.0965 5.78 2'-Deoxyguanosine 5'-monophosphate LTFMZDNNPPEQNG-KVQBGUIXSA-N [M+H]+ 3 348.0684 8.9 2-Deoxyuridine MXHRCPNRJAMMIM-SHYZEUOFSA-N [M+H]+ 3 229.084 2.86 2-Methylbutyryl-L-carnitine IHCPDBBYTYJYIL-QVDQXJPCSA-N [M+H]+ 2 246.1693 5.13 2'-O-Methylcytidine RFCQJGFZUQFYRF-ZOQUXTDFSA-N [M+H]+ 3 258.1068 4.99 2-Pyridone UBQKCCHYAOITMY-UHFFFAOYSA-N [M+H]+ 3 96.0446 2.21 3,5-Dihydroxyphenylglycine IFXDBKRFNXPGNO-UHFFFAOYSA-N [M+H]+ 3 184.0703 8.02 3-Aminotyrosine POGSZHUEECCEAP-UHFFFAOYSA-N [M+H]+ 3 197.088 7.98 3-Chlorotyrosine ACWBBAGYTKWBCD-ZETCQYMHSA-N [M+H]+ 3 216.0402 6.8 3-Hydroxybutyrylcarnitine UEFRDQSMQXDWTO-YGPZHTELSA-N [M+H]+ 2 248.1487 7.34 3-Hydroxyproline BJBUEDPLEOHJGE-BKLSDQPFSA-N [M+H]+ 3 132.0632 7.67 3-Indolepropionic acid GOLXRNDWAUTYKT-UHFFFAOYSA-N [M+H]+ 3 190.085 1.25 3-Methylhistidine JDHILDINMRGULE-LURJTMIESA-N [M+H]+ 1 170.0918 9.15 3'-O-Methylinosine ABXDBVMGRKZFRC-VTFQDDHLSA-N [M+H]+ 3 283.1049 4.26 4-Acetamidobutyric acid UZTFMUBKZQVKLK-UHFFFAOYSA-N [M+H]+ 3 146.0799 2.23 4-Aminobenzoic acid ALYNCZNDIQEVRV-UHFFFAOYSA-N [M+H]+ 3 138.0536 7.21 4-Guanidinobutyric acid TUHVEAJXIMEOSA-UHFFFAOYSA-N [M+H]+ 3 146.0897 7.44 4-Hydroxybenzylcyanide AYKYOOPFBCOXSL-UHFFFAOYSA-N [M+H]+ 3 134.0591 1.39 4-Hydroxymandelonitrile HOOOPXDSCKBLFG-UHFFFAOYSA-N [M+H]+ 3 150.0566 2.56 4-Imidazoleacrylic acid LOIYMIARKYCTBW-OWOJBTEDSA-N [M+H]+ 2 139.0487 3.84 4-Methyl-5-thiazoleethanol? BKAWJIRCKVUVED-UHFFFAOYSA-N [M+H]+ 3 144.0463 1.31 4-Picoline FKNQCJSGGFJEIZ-UHFFFAOYSA-N [M+H]+ 2 94.0646 4.54 4-Pyridoxate HXACOUQIXZGNBF-UHFFFAOYSA-N [M+H]+ 2 184.059 2.09 4-Trimethylammoniobutanoic acid JHPNVNIEXXLNTR-UHFFFAOYSA-O [M]+ 3 147.1197 7.49 5'-S-Methyl-5'-thioadenosine WUUGFSXJNOTRMR-IOSLPCCCSA-N [M+H]+ 2 298.0974 1.98 6-Aminoindazole KEJFADGISRFLFO-UHFFFAOYSA-N [M+H]+ 3 134.0697 1.29 6-Methoxynaphthaleneacetic acid PHJFLPMVEFKEPL-UHFFFAOYSA-N [M+H]+ 2 217.0852 1.2 8-Oxo-2-deoxyadenosine NDWAUKFSFFRGLF-YRZWDFBDSA-N [M+H]+ 3 268.1034 4.83 Acetaminophen RZVAJINKPMORJF-UHFFFAOYSA-N [M+H]+ 3 152.0689 1.35 Acetylcarnitine RDHQFKQIGNGIED-MRVPVSSYSA-O [M]+ 1 204.123 6.97 Acetyl-L-carnitine RDHQFKQIGNGIED-MRVPVSSYSA-O [M]+ 2 204.1213 12.91 Adenine GFFGJBXGBJISGV-UHFFFAOYSA-N [M+H]+ 1 136.0603 4.49 Adenosine OIRDTQYFTABQOQ-KQYNXXCUSA-N [M+H]+ 3 268.1045 4.66 Adenosine 5'-monophosphate UDMBCSSLTHHNCD-KQYNXXCUSA-N [M+H]+ 1 348.0687 8.81 Ala-Ile ZSOICJZJSRWNHX-ACZMJKKPSA-N [M+H]+ 3 203.1379 7.48 Arginine ODKSFYDXXFIFQN-BYPYZUCNSA-N [M+H]+ 1 175.1187 9.21 Aspartic acid CKLJMWTZIZZHCS-REOHCLBHSA-N [M+H]+ 1 134.0432 8.94 Asp-Glu CKAJHWFHHFSCDT-UHFFFAOYSA-N [M+H]+ 3 263.0859 9.39 Benzyldimethylstearylammonium cation FWLORMQUOWCQPO-UHFFFAOYSA-N [Cat]+ 2 388.3912 1.47 beta-Alanine UCMIRNVEIXFBKS-UHFFFAOYSA-N [M+H]+ 3 90.0539 7.81 beta-Homophenylalanine OFVBLKINTLPEGH-VIFPVBQESA-N [M+H]+ 2 180.0998 1.91 Betaine KWIUHFFTVRNATP-UHFFFAOYSA-N [M+H]+ 1 118.0862 6.98 beta-Nicotinamide adenine dinucleotide BAWFJGJZGIEFAR-DQQFMEOOSA-N [M+H]+ 2 664.1144 9.48 Betonicine MUNWAHDYFVYIKH-LWOQYNTDSA-N [M+H]+ 2 160.0955 7.42 Biliverdin QBUVFDKTZJNUPP-BBROENKCSA-N [M+H]+ 2 583.2526 1.45 Biotin YBJHBAHKTGYVGT-ZKWXMUAHSA-N [M+H]+ 3 245.0974 2.75 Bisphenol A bis(2,3-dihydroxypropyl) ether NISVZEWKUNUGQQ-UHFFFAOYSA-N [M+NH4]+ 2 394.2206 1.46 Caffeine RYYVLZVUVIJVGH-UHFFFAOYSA-N [M+H]+ 1 195.0863 1.25 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester ILSZPWZFQHSKLW-UHFFFAOYSA-N [M+H-C4H7NO3]+ 2 167.0847 1.22 Carnitine PHIQHXFUZVPYII-ZCFIWIBFSA-N [M+H]+ 1 162.112 7.46 Cetirizine ZKLPARSLTMPFCP-UHFFFAOYSA-N [M+H]+ 2 389.1609 1.58 Choline OEYIOHPDSNJKLS-UHFFFAOYSA-N [M]+ 1 104.1067 5.07 cis-lambda-Viniferin KBCXAMRWBZPGGN-UPHRSURJSA-N [M+H]+ 3 241.1781 1.01 Citrulline RHGKLRLOHDJJDR-BYPYZUCNSA-N [M+H]+ 1 176.1017 8.55 CocamidoprpylBetaine MRUAUOIMASANKQ-UHFFFAOYSA-N [M+H]+ 2 343.2941 4.22 Corticosterone OMFXVFTZEKFJBZ-HJTSIMOOSA-N [M+H]+ 3 347.2202 1.15 Cortodoxone WHBHBVVOGNECLV-OBQKJFGGSA-N [M+H]+ 3 347.22 1.08 Creatine CVSVTCORWBXHQV-UHFFFAOYSA-N [M+H]+ 1 154.057 7.81 Creatinine DDRJAANPRJIHGJ-UHFFFAOYSA-N [M+H]+ 1 114.0662 4.78 Cysteine-glutathione disulfide BNRXZEPOHPEEAS-UHFFFAOYSA-N [M+H-C5H7O3N]+ 2 298.051 9.76 Cystine LEVWYRKDKASIDU-IMJSIDKUSA-N [M+H]+ 3 241.0296 9.64 Cytidine UHDGCWIWMRVCDJ-XVFCMESISA-N [M+H]+ 1 244.092 6.7 Cytidine 5'-diphosphate ethanolamine WVIMUEUQJFPNDK-PEBGCTIMSA-N [M+H]+ 2 447.0644 9.62 Cytidine 5'-diphosphocholine RZZPDXZPRHQOCG-OJAKKHQRSA-N [M+H]+ 2 489.1123 9.57 Deferiprone TZXKOCQBRNJULO-UHFFFAOYSA-N [M+H]+ 3 140.0692 5.82 Dehydrocholic acid OHXPGWPVLFPUSM-KLRNGDHRSA-N [M+H]+ 3 403.2568 1.12 Didodecyl 3,3'-thiodipropionate GHKOFFNLGXMVNJ-UHFFFAOYSA-N [M+H]+ 2 515.4088 0.93 Dihydro-4,4-dimethyl-2,3-furandione HRTOQFBQOFIFEE-UHFFFAOYSA-N [M+H]+ 3 129.0531 0.98 Dihydrocapsaicin XJQPQKLURWNAAH-UHFFFAOYSA-N [M+H]+ 3 308.2183 1.22 Dihydrocoumarin VMUXSMXIQBNMGZ-UHFFFAOYSA-N [M+H]+ 3 149.0576 1 Diphenylmethylphosphine oxide PEGCITODQASXKH-UHFFFAOYSA-N [M+H]+ 2 217.0759 1.25 4-Hydroxy-3-methoxymandelic acid CGQCWMIAEPEHNQ-UHFFFAOYSA-N [M+H-CH6O2]+ 2 149.0222 0.97 Turanose RULSWEULPANCDV-PIXUTMIVSA-N [M+NH4]+ 3 360.148 8.46 Ecgonine PHMBVCPLDPDESM-FKSUSPILSA-N [M+H]+ 3 186.1111 7.38 Ergothioneine SSISHJJTAXXQAX-ZETCQYMHSA-N [M+H]+ 3 230.0939 7.54 Erucamide UAUDZVJPLUQNMU-KTKRTIGZSA-N [M+H]+ 3 338.3416 1.02 Ethylhexadecyldimethylammonium cation VCAVAURZPNANDQ-UHFFFAOYSA-N [Cat]+ 2 298.3451 1.46 Ethylhexanoate SHZIWNPUGXLXDT-UHFFFAOYSA-N [M+H]+ 3 145.1208 1.12 Flavin-adenine-dinucleotide VWWQXMAJTJZDQX-UYBVJOGSSA-N [M+H]+ 1 786.1602 9.31 Galacto-N-biose HMQPEDMEOBLSQB-UITYFYQISA-N [M+Na]+ 3 406.1299 8.14 Galactosamine MSWZFWKMSRAUBD-GASJEMHNSA-N [M+H]+ 3 180.0865 8.2 gamma.-Glutamyl-L-glutamic acid OWQDWQKWSLFFFR-WDSKDSINSA-N [M+H]+ 2 277.1013 9.14 gamma-Glutamylglutamine JBFYFLXEJFQWMU-WDSKDSINSA-N [M+H]+ 3 276.1178 9.3 gamma-Glutamylleucine MYFMARDICOWMQP-YUMQZZPRSA-N [M+H]+ 3 261.1431 7.76 Glu-Gly-Arg PXXGVUVQWQGGIG-UHFFFAOYSA-N [M+H]+ 2 361.183 8.49 Glutamic acid WHUUTDBJXJRKMK-VKHMYHEASA-N [M+H]+ 3 148.0592 8.51 Glutamine ZDXPYRJPNDTMRX-VKHMYHEASA-N [M+H]+ 1 147.0758 8.31 Glutathione (oxidized) YPZRWBKMTBYPTK-BJDJZHNGSA-N [M+H]+ 1 613.1558 9.9 Glutathione (reduced) RWSXRVCMGQZWBV-WDSKDSINSA-N [M+H]+ 1 308.0907 8.8 Glycine DHMQDGOQFOQNFH-UHFFFAOYSA-N [M+H]+ 3 76.0383 8.11 Glycocholic acid RFDAIACWWDREDC-FRVQLJSFSA-N [M+H]+ 2 466.3143 5.9 Glycodeoxycholic acid WVULKSPCQVQLCU-UHFFFAOYSA-N [M+Na]+ 2 472.3004 4.09 Gly-Leu DKEXFJVMVGETOO-LURJTMIESA-N [M+H]+ 3 189.1222 7.23 Gly-Tyr XBGGUPMXALFZOT-VIFPVBQESA-N [M+H]+ 3 239.1043 7.74 Guanine UYTPUPDQBNUYGX-UHFFFAOYSA-N [M+H]+ 1 152.0553 6.23 Guanosine 5'-monophosphate RQFCJASXJCIDSX-UUOKFMHZSA-N [M+H]+ 2 364.0631 9.34 Heptadecasphing-4-enine RBEJCQPPFCKTRZ-CRUCTFTKSA-N [M+H]+ 2 286.2729 4.12 Hexanoyl-L-carnitine VVPRQWTYSNDTEA-LLVKDONJSA-N [M+H]+ 2 260.1845 4.78 Hippuric acid QIAFMBKCNZACKA-UHFFFAOYSA-N [M+H]+ 3 180.0636 1.45 Histidine HNDVDQJCIGZPNO-YFKPBYRVSA-N [M+H]+ 1 156.0756 9.15 Homoarginine QUOGESRFPZDMMT-YFKPBYRVSA-N [M+H]+ 1 189.1331 9.1 Homoserine UKAUYVFTDYCKQA-VKHMYHEASA-N [M+H]+ 3 120.0639 8.09 Hypoxanthine FDGQSTZJBFJUBT-UHFFFAOYSA-N [M+H]+ 1 137.0452 4.65 Indomethacin CGIGDMFJXJATDK-UHFFFAOYSA-N [M+H]+ 3 358.0836 1.16 Inosine RZZPDXZPRHQOCG-OJAKKHQRSA-N [M+H]+ 1 269.0868 6.07 Inosine-5'-monophosphate GRSZFWQUAKGDAV-KQYNXXCUSA-N [M+H]+ 1 349.0529 9.04 Isobutylamine KDSNLYIMUZNERS-UHFFFAOYSA-N [M+H]+ 3 74.0954 4.87 Isoleucine AGPKZVBTJJNPAG-WHFBIAKZSA-N [M+H]+ 1 132.101 6.94 Isomaltose AYRXSINWFIIFAE-OFGVQTFVSA-N [M+Na]+ 3 365.1037 8.47 Ketoisovaleric acid QHKABHOOEWYVLI-UHFFFAOYSA-N [M+H]+ 3 117.0534 2.97 Kynurenine YGPSJZOEDVAXAB-QMMMGPOBSA-N [M+H]+ 1 209.0904 6.63 Lauroyl-L-carnitine FUJLYHJROOYKRA-QGZVFWFLSA-N [M+H]+ 2 344.2793 2.37 Linoleic acid OYHQOLUKZRVURQ-HZJYTTRNSA-N [M+H]+ 3 281.2459 1.05 Linoleoylcarnitine MJLXQSQYKZWZCB-DQFWFXSYSA-N [M+H]+ 2 424.3405 1.49 Lysine KDXKERNSBIXSRK-YFKPBYRVSA-N [M+H]+ 1 147.112 9.29 Maltotriose FYGDTMLNYKFZSV-PXXRMHSHSA-N [M+H]+ 3 505.1732 9.32 Methionine FFEARJCKVFRZRR-BYPYZUCNSA-N [M+H]+ 1 150.0573 7.15 Methioninesulfoxide A QEFRNWWLZKMPFJ-YGVKFDHGSA-N [M+H]+ 1 166.0516 8.27 N,N-Dimethylarginine NWGZOALPWZDXNG-UHFFFAOYSA-N [M+H]+ 1 203.1494 8.7 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine AYMLQYFMYHISQO-QMMMGPOBSA-N [M+H-C6H10O4]+ 2 110.0702 9.1 N-.alpha.-Acetyl-L-arginine SNEIUMQYRCDYCH-LURJTMIESA-N [M+H]+ 2 217.128 7.84 N.alpha.-Methyl-L-lysine OLYPWXRMOFUVGH-LURJTMIESA-N [M+H-NH3]+ 2 144.1005 6.73 N2,N2-Dimethylguanosine RSPURTUNRHNVGF-IOSLPCCCSA-N [M+H]+ 3 312.1286 5.33 N8-Acetylspermidine FONIWJIDLJEJTL-UHFFFAOYSA-N [M+H]+ 3 188.1744 8.65 N-Acetyl-5-hydroxytryptamine MVAWJSIDNICKHF-UHFFFAOYSA-N [M+H]+ 2 219.1126 3.45 N-Acetylhistidine KBOJOGQFRVVWBH-ZETCQYMHSA-N [M+H]+ 3 198.085 7.85 N-Acetyl-L-carnosine BKAYIFDRRZZKNF-VIFPVBQESA-N [M+H]+ 2 269.123 8.11 N-Acetylsulfamethoxazole GXPIUNZCALHVBA-UHFFFAOYSA-N [M+H]+ 2 296.0682 1.23 Naproxen CMWTZPSULFXXJA-UHFFFAOYSA-N [M+H]+ 2 231.101 1.15 Nelfinavir QAGYKUNXZHXKMR-HKWSIXNMSA-N [M+H]+ 3 568.3255 1.18 N-trimethyllysine MXNRLFUSFKVQSK-UHFFFAOYSA-N [M+NH4]+ 2 189.1586 8.99 N-epsilon-Acetyllysine DTERQYGMUDWYAZ-ZETCQYMHSA-N [M+H]+ 3 189.122 7.8 Nicotinic acid PVNIIMVLHYAWGP-UHFFFAOYSA-N [M+H]+ 1 124.0384 4.12 N-Methylaniline AFBPFSWMIHJQDM-UHFFFAOYSA-N [M+H]+ 3 108.0791 1.03 N-Methylglutamic acid XLBVNMSMFQMKEY-UHFFFAOYSA-N [M+H]+ 3 162.0744 8.11 N-Methylhistidine CYZKJBZEIFWZSR-LURJTMIESA-N [M+H]+ 1 170.0924 8.69 N-Methylisoleucine KSPIYJQBLVDRRI-UHFFFAOYSA-N [M+H]+ 3 146.1161 6.21 N-Methyllysine PQNASZJZHFPQLE-UHFFFAOYSA-N [M+H]+ 1 161.1273 9.05 N-Methylphenylalanine SCIFESDRCALIIM-VIFPVBQESA-N [M+H]+ 3 180.1003 5.85 N-Methylproline CWLQUGTUXBXTLF-YFKPBYRVSA-N [M+H]+ 3 130.085 6.95 Norleucine LRQKBLKVPFOOQJ-YFKPBYRVSA-N [M+H]+ 1 132.1012 6.75 Octadecanedioic acid BNJOQKFENDDGSC-UHFFFAOYSA-N [M+H]+ 3 315.2516 1.15 Ornithine AHLPHDHHMVZTML-BYPYZUCNSA-N [M+H]+ 1 133.0957 9.33 Pantothenic acid GHOKWGTUZJEAQD-ZETCQYMHSA-N [M+H]+ 1 220.1173 3.58 Paraxanthine QUNWUDVFRNGTCO-UHFFFAOYSA-N [M+H]+ 2 181.0705 1.49 Phenylacetylglutamine JFLIEFSWGNOPJJ-JTQLQIEISA-N [M+H]+ 1 265.119 5.74 Phenylacetylglycine UTYVDVLMYQPLQB-UHFFFAOYSA-N [M+H]+ 3 194.0817 2.59 Phenylacetyl-L-glutamine JFLIEFSWGNOPJJ-JTQLQIEISA-N [M+Na]+ 2 287.0996 5.74 Phenylalanine COLNVLDHVKWLRT-QMMMGPOBSA-N [M+H]+ 1 166.0862 6.61 Phosphocholine YHHSONZFOIEMCP-UHFFFAOYSA-O [M]+ 2 184.0718 9.58 Pipecolic acid HXEACLLIILLPRG-YFKPBYRVSA-N [M+H]+ 2 130.0855 9.29 Piperine MXXWOMGUGJBKIW-YPCIICBESA-N [M+H]+ 1 286.1422 1.06 Proline ONIBWKKTOPOVIA-BYPYZUCNSA-N [M+H]+ 3 116.0694 7.5 Propionylcarnitine UFAHZIUFPNSHSL-UHFFFAOYSA-N [M+H]+ 1 218.1386 6.19 Pro-Pro RWCOTTLHDJWHRS-YUMQZZPRSA-N [M+H]+ 2 213.1211 7.66 Pseudouridine PTJWIQPHWPFNBW-GBNDHIKLSA-N [M+H]+ 3 245.0749 4.8 Pyridoxal RADKZDMFGJYCBB-UHFFFAOYSA-N [M+H]+ 2 168.0641 1.88 Pyridoxine LXNHXLLTXMVWPM-UHFFFAOYSA-N [M+H]+ 2 170.0796 3.14 Pyroglutamic acid ODHCTXKNWHHXJC-VKHMYHEASA-N [M+H]+ 3 130.0488 8.5 Desmethylranitidine WZLBVRXZNDXPPW-XYOKQWHBSA-N [M+H]+ 2 301.1313 5.39 Ranitidine VMXUWOKSQNHOCA-UKTHLTGXSA-N [M+H]+ 1 315.1487 4.93 Ranitidine N-oxide DFJVUWAHTQPQCV-MDWZMJQESA-N [M+H]+ 2 331.1427 5.6 Retinoic acid SHGAZHPCJJPHSC-YCNIQYBTSA-N [M+H]+ 3 301.2142 1.13 S-Adenosyl-homocysteine ZJUKTBDSGOFHSH-WFMPWKQPSA-N [M+H]+ 1 385.1272 8.49 S-Adenosyl-methionine MEFKEPWMEQBLKI-AIRLBKTGSA-N [M+H]+ 1 399.1425 9.45 Serine MTCFGRXMJLQNBG-REOHCLBHSA-N [M+H]+ 1 106.0486 8.38 Serotonin [M+H]+ 2 177.1004 5.61 Ser-Pro WBAXJMCUFIXCNI-WDSKDSINSA-N [M+H]+ 2 203.1124 8 Stachydrine CMUNUTVVOOHQPW-UHFFFAOYSA-N [M+H]+ 1 144.101 6.84 Sucrose CZMRCDWAGMRECN-UGDNZRGBSA-N [M+H]+ 3 360.1483 8.163333333 Sulfamethoxazole JLKIGFTWXXRPMT-UHFFFAOYSA-N [M+H]+ 2 254.058 1.16 Taurine XOAAWQZATWQOTB-UHFFFAOYSA-N [M+H]+ 3 126.0212 7.46 Theobromine YAPQBXQYLJRXSA-UHFFFAOYSA-N [M+H]+ 2 181.0705 1.46 Threonine AYFVYJQAPQTCCC-GBXIJSLDSA-N [M+H]+ 1 120.0642 7.98 Tocainide BUJAGSGYPOAWEI-UHFFFAOYSA-N [M+H]+ 3 193.1415 4.69 trans-Nicotine-1'-oxide RWFBQHICRCUQJJ-TVKKRMFBSA-N [M+H]+ 2 179.1164 6.06 Trimethoprim IEDVJHCEMCRBQM-UHFFFAOYSA-N [M+H]+ 2 291.1436 4.04 Trimethylamine N-oxide UYPYRKYUKCHHIB-UHFFFAOYSA-N [M+H]+ 1 76.0752 5.4 Tryptophan QIVBCDIJIAJPQS-VIFPVBQESA-N [M+H]+ 1 205.0958 6.58 Tyrosine OUYCCCASQSFEME-QMMMGPOBSA-N [M+H]+ 1 182.0795 7.43 UDP-galactose HSCJRCZFDFQWRP-ABVWGUQPSA-N [M+H]+ 2 584.086 9.756666667 Urea XSQUKJJJFZCRTK-UHFFFAOYSA-N [M+H]+ 1 61.0398 2.64 Uridine 5'-monophosphate DJJCXFVJDGTHFX-XVFCMESISA-N [M+H]+ 1 325.0422 8.89 Uridine-5-diphosphoacetylglucosamine LFTYTUAZOPRMMI-MPIASZHXSA-N [M+H]+ 1 625.1119 9.62 Urocanic acid LOIYMIARKYCTBW-OWOJBTEDSA-N [M+H]+ 1 139.0502 3.69 Vanillic acid WKOLLVMJNQIZCI-UHFFFAOYSA-N [M+H]+ 3 169.057 8.3