Metabolite_name RefMet_name S00022448 S00022447 S00022449 S00022438 S00022439 S00022441 S00022442 S00022443 S00022444 S00022440 S00022445 S00022446 Factors - level of dysplasia:HGD | malignant transformation:No level of dysplasia:HGD & PDA | malignant transformation:yes level of dysplasia:HGD & PDA | malignant transformation:Yes level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:N/A | malignant transformation:No 16:0 LYSO PC (M+CL)- LPC 16:0 2000 5177 66663 5208 16:0 LYSO PC (M+HCOO)- LPC 16:0 182497 78600 157693 865554 55822 171760 760857 269960 308349 35048 18:0 LYSO-PE (M-H)- LPE 18:0 53879 23624 206748 296063 12575 8929 7392 42252 1018035 117637 54274 1-METHYLURIC ACID (M-H)- 1-Methyluric acid 101616 125093 48907 131850 145737 65198 106055 119311 1-METHYLXANTHINE (M-H)- 1-Methylxanthine 57416 248991 141001 57589 18210 90513 7658 5185 49694 63946 2-DEOXY-D-GLUCOSE (M+CL)- 2-Deoxy-glucose 461237 415806 531024 1032983 131283 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 2-Hydroxy-3-methylbutyric acid 540177 657618 1158428 821222 28871 1146856 70023 519214 2050868 1858474 879641 552637 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- Hydroxyphenyllactic acid 5390 19347 1926 2552 2199 35367 32424 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- Hydroxyphenyllactic acid 591325 54214 209518 367928 317599 26813 295683 166317 554707 484738 506183 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 3-Hydroxymethylglutaric acid 64024 37267 28434 4738 10051 21547 47167 124865 234812 4-ACETAMINOPHEN SULFATE (M-H)- Paracetamol sulfate 2762950 3641779 3690817 26862 81267 156488 242589 4-HYDROXYBENZOIC ACID (M-H)- 4-Hydroxybenzoic acid 13928 5974 11923 33320 4-NITROPHENOL (M-H)- 4-Nitrophenol 13247 16247 15378 8638 11808 12663 14471 12105 9321 10090 12731 4-PYRIDOXIC ACID (M-H)- 4-Pyridoxic acid 49159 20503 7928 10664 73613 5-HYDROXYTRYPTOPHAN (M-H)- 5-Hydroxy-tryptophan 9038 4102 8307 18834 33952 5^-METHYLTHIOADENOSINE (M+CL)- 5'-Methylthioadenosine 17630 2533 5-OXOPROLINE (M-H)- Pyroglutamic acid 339923 253256 159089 794881 327036 422791 64192 533540 743857 1382979 3830387 5879865 5-VALEROLACTONE (M+HCOO)- 5-Valerolactone 52976 199619 44301 ACETAMINOPHEN (TN TYLENOL) (M-H)- Acetaminophen 55530 228695 554391 7958 33988 ADIPIC ACID (M-H)- Adipic acid 61519 21396 26999 42951 22333 17921 27597 28227 476549 152868 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 2-Hydroxyisobutyric acid 408212 605770 132336 492710 23682 582248 273102 532797 453958 576925 282705 ALPHA-LINOLENIC ACID (M+HCOO)- alpha-Linolenic acid 81439 188415 152617 158564 120547 112671 146328 89377 140873 257157 170625 123313 ARACHIDIC ACID (M-H)- Arachidic acid 18728 23459 26394 161033 10973 16346 15814 9338 36601 99543 26228 15594 ARACHIDONIC ACID (M-H)- Arachidonic acid 1176957 1108798 3497885 1879822 669869 153632 1433084 1191837 3095242 7966172 837876 152393 AZELAIC ACID (M-H)- Azelaic acid 116109 34819 66241 100728 4374 33222 36898 72415 59861 42591 177299 95152 BEHENIC ACID (M-H)- Behenic acid 12750 9128 12899 54540 4964 10276 7542 5030 24949 17822 16295 6933 BENZOIC ACID #2 (M-H)- Benzoic acid 3994 4055 BENZOIC ACID (M-H)- Benzoic acid 15227 9926 17151 163151 25359 11255 11541 28864 71666 21955 17739 BILIVERDIN (M-H)- Biliverdin 46906 2789 71972 9147 3823 12112 21810 179773 135592 3147 CHOLIC ACID (2M-H)- Cholic acid 191290 CHOLIC ACID (M+CL)- Cholic acid 78009 3220 CHOLIC ACID (M-H)- Cholic acid 1650726 9103 63605 26977 14867 25030 12819 13563 CIS-11-EICOSENOIC ACID (M-H)- cis-Gondoic acid 41758 93259 408612 357638 17188 31029 39605 11565 101689 146257 84038 31097 CITRAMALIC ACID (M-H)- Citramalic acid 2065 12512 37188 123447 2765 30305 157970 55436 28263 CITRIC ACID (M-H)- Citric acid 29727 21806 288706 58041 246903 1591051 19195 1510000 494964 119044 248983 2056411 CORTICOSTERONE (M+HCOO)- Corticosterone 3981 4619 3467 3559 2189 3697 2873 20564 6762 CORTISOL (M+CL)- Cortisol 8951 29914 25245 22171 25181 11289 20820 10952 36354 40128 96805 11489 CORTISONE (M+CL)- Cortisone 38215 11298 7447 13716 33212 12097 12811 16609 12626 9383 19657 11784 DEHYDROASCORBIC ACID (M-H)- L-Dehydroascorbic acid 137210 54631 25503 75958 DEOXYADENOSINE (M+CL)- Deoxyadenosine 24326 20448 2520 DEOXYCHOLIC ACID (M+CL)- Deoxycholic acid 11659 1228 2520 DEOXYCHOLIC ACID (M-H)- Deoxycholic acid 371518 30703 41005 125946 70934 37287 24800 DEOXYURIDINE (M+CL)- Deoxyuridine 99826 24111 10895 13430 29947 9478 DEOXYURIDINE (M+HCOO)- Deoxyuridine 2809 DOCOSAHEXAENOIC ACID (M-H)- Docosahexaenoic acid 234418 359165 2144468 383462 125843 290227 390068 415538 1010547 1627262 363375 120325 EDTA (M-H)- Edetic acid 6171 5581 EPIBRASSINOLIDE [ISTD] (M+CL)- 24-epi-Brassinolide 41268 39548 46992 40756 46150 51321 50406 48179 46871 45633 61102 40740 ERUCIC ACID (M-H)- cis-Erucic acid 66802 42093 67768 165204 40171 41388 50096 37921 87338 135235 62187 45729 ETHYLMALONIC ACID (M-H)- Ethylmalonic acid 84923 18336 11525 FUMARIC ACID (M-H)- Fumaric acid 31664 15976 44150 47982 24067 26761 14734 GLUCONIC ACID (M-H)- Gluconic acid 313152 138516 30270 GLUCOSE (M+CL)- Glucose 4927516 1286210 2794889 406120 15469 290213 231196 1163563 1234060 2080011 70782 703998 GLUTAMINE (M-H)- Glutamine 14883 6910 2877 17577 31503 15206 5054 GLUTARIC ACID (M-H)- Glutaric acid 114828 2396 23692 19754 11387 41975 8278 18315 13345 24864 GLUTATHIONE (OXIDIZED) (M-H)- Glutathione 20869 1423 GLYCERIC ACID (M-H)- Glyceric acid 69381 3053 29357 28595 32584 7219 31511 82539 37077 46882 36126 GLYCOCHOLIC ACID (2M-H)- Glycocholic acid 10330 180722 GLYCOCHOLIC ACID (M-H)- Glycocholic acid 203479 10066 17152 71204 35576 101924 18742 90385 83564 649589 2903325 58195 GLYCOLITHOCHOLIC ACID (M-H)- Glycolithocholic acid 18130 1322 23871 5563 41336 10766 37281 HEPTADECANOIC ACID (M-H)- Margaric acid 45236 75570 45437 86626 51991 54136 62895 33812 52737 118737 65596 50185 HEXACOSANOIC ACID (M-H)- Cerotic acid 4286 4163 2912 18415 1573 3564 2299 1524 5328 3990 4173 HIPPURIC ACID (M-H)- Hippuric acid 678107 515157 316936 283669 8535 1294443 108492 611681 477921 520960 295789 HYODEOXYCHOLIC ACID (M-H)- Hyodeoxycholic acid 763948 646263 294774 508008 702551 418645 692314 1110695 1455998 173180 440423 536511 HYPOXANTHINE (M-H)- Hypoxanthine 48350 77828 395071 39135 95521 62033 14540 303262 39044 28833 IBUPROFEN CARBOXYLIC ACID (M-H)- 2485 72595 INDOLE-3-ACETIC ACID (M-H)- Indoleacetic acid 8570 3772 7660 2192 4032 2081 13138 8769 7598 9852 INOSINE 5^-DIPHOSPHATE (M-H)- IDP 3467 6128 23474 13446 5851 INOSINE 5^-PHOSPHATE (M-H)- IMP 1199 INOSINE (M-H)- Inosine 121299 166121 848646 115763 101419 372067 70153 125195 44729 144340 ISOCITRIC ACID (M-H)- Isocitric acid 234796 39467 144310 158706 12439 581398 348156 116309 208674 274213 204936 ISOLEUCINE (M-H)- Isoleucine 225129 460005 233281 903337 1482197 29836 64001 1042499 951846 1397685 270125 KYNURENIC ACID (M-H)- Kynurenic acid 8313 3907 1689 3954 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 2-Aminobenzoic acid 12187 127749 139190 80334 192559 60514 127696 99315 57786 73263 73870 79690 LAURIC ACID (M-H)- Lauric acid 12086 19908 26444 17828 7269 9608 8946 7861 14686 52470 44712 14569 L-HISTIDINE (M-H)- Histidine 4805 17009 5523 143667 9960 29601 55676 43743 18972 LIGNOCERIC ACID (M-H)- Lignoceric acid 12060 16118 17855 73001 4154 19825 8147 8461 17786 18518 13665 12250 LINOLEIC ACID (M-H)- Linoleic acid 905556 1716146 6209926 1958273 761358 651598 1219790 405743 2000803 2088402 1762433 1068320 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- Tryptophan 429986 498556 476708 478059 557262 467367 480313 445862 503374 413174 507465 430949 MALEIC ACID (M-H)- Maleic acid 1173 58220 11627 MALIC ACID (M-H)- Malic acid 196880 6001 961850 94126 45729 6652 131762 67017 120683 16742 8227 MALIC ACID (M-H)+[-H2O] Malic acid 46277 20311 MANDELIC ACID #2 (M-H)- Mandelic acid 3559 MANDELIC ACID (M-H)- Mandelic acid 6758 5428 5998 6831 7733 8471 METHYL BETA-D-GALACTOSIDE (M+CL)- Methyl beta-D-galactoside 2389 1081 3426 MEVALONIC ACID (M-H)- Mevalonic acid 37088 35604 30744 20821 24622 40882 36517 53999 MYRISTIC ACID (M-H)- Myristic acid 79413 177621 263532 87063 80715 94403 108570 75037 75402 168581 118869 115711 MYRISTOLEIC ACID (M-H)- Myristoleic acid 9040 15175 38916 56175 11109 7069 47812 22130 26611 9756 N-ACETYL-DL-METHIONINE (M-H)- N-Acetylmethionine 9334 29218 3507 26116 N-ACETYL-D-TRYPTOPHAN (M-H)- N-Acetyl-D-tryptophan 3036 1476 14240 N-ACETYLGLYCINE (M-H)- N-Acetylglycine 17474 11112 30848 68912 21230 34747 33270 31958 N-ACETYL-L-ALANINE (M-H)- N-Acetylalanine 269930 117184 125978 212894 109913 20222 179931 239841 285592 108927 157409 N-ACETYL-L-LEUCINE (M-H)- N-Acetylleucine 5537 10013 6629 7928 10092 9355 N-ACETYL-L-PHENYLALANINE (M-H)- N-Acetylphenylalanine 6547 6658 6405 7665 NAPROXEN (M-H)- Naproxen 765113 2471734 142285 NERVONIC ACID (M-H)- Nervonic acid 68088 7729 14122 293270 2567 13663 3475 5502 346323 71852 148826 12760 OLEIC ACID (M-H)- Oleic acid 1146157 2788428 11000000 4962000 779288 1153035 1734428 569167 4982729 7037638 3839198 1278190 OLEOYL-GLYCEROL (M+HCOO)- MG 18:1 15428 50975 135327 18492 4542 6714 12201 7037 8685 7376 10435 5109 OMEPRAZOLE SULFONE (M-H)- Omeprazole sulfone 73570 9020 4369 25464 OROTIC ACID (M-H)- Orotic acid 4928 2026 3090 6356 3411 O-SUCCINYL-L-HOMOSERINE (M-H)- o-Succinylhomoserine 8488 36970 24201 16440 38189 29342 94313 133201 OXALIC ACID (M-H)- Oxalic acid 56213 50261 109720 106597 OXALOACETIC ACID (M-H)-[-H2O] Oxaloacetic acid 551930 663783 507093 680510 716266 582333 620947 346722 690519 646812 680186 566332 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- p-Acetamidophenylglucuronide 64219 29426 714249 1526 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- p-Acetamidophenylglucuronide 1096371 844841 1929489 1847 4396 29689 25471 4180 182246 PALMITIC ACID (M-H)- Palmitic acid 422958 954678 857307 2122359 590252 578446 715201 473504 1224021 3883006 868849 591049 PALMITOLEIC ACID (M-H)- Palmitoleic acid 156192 412305 1057072 216867 122244 131979 315857 44102 524933 647262 340274 211852 PANTOTHENIC ACID (M-H)- Pantothenic acid 68016 14189 37466 27488 16424 8657 25333 17719 38338 56190 85495 PHENYLALANINE (M-H)- Phenylalanine 535632 816962 505485 3417346 2794098 53524 177027 2049766 2890097 4888647 1795516 PHYTANIC ACID (M-H)- Phytanic acid 5448 6915 13232 52393 3569 13219 4515 3848 12990 16250 14447 9233 PTERIN (M-H)- Pterin 2542 PYRUVIC ACID (M-H)- Pyruvic acid 46548 2100 34760 22725 13367 35506 12321 74179 25101 69415 16118 QUINIC ACID (M-H)- Quinic acid 36732 14700 34159 163959 1746 RAFFINOSE (M+CL)- Raffinose 3449 1520 5857 23603 8957 2423 8551 8511 9040 10604 2159 RIBOFLAVIN (M+HCOO)- Riboflavin 1059 2505 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- S-Adenosylhomocysteine 5775 6066 8374 224472 45072 25788 76971 27744 SALICYLATE #2 (M-H)- Salicylic acid 813813 141414 15335 17597 4430 28703 5761 115105 15937 14800 15387 SALICYLURIC ACID (M-H)- Salicyluric acid 125342 23199 SEBACIC ACID (M-H)- Sebacic acid 43058 11210 8379 22728 10631 7849 8255 14927 12260 24710 13470 STACHYOSE (M+CL)- Stachyose 13924 1348 2754 1376 2296 1098 1825 STEARIC ACID (M-H)- Stearic acid 759440 913226 757895 2316393 828822 857675 964784 662635 886654 3201678 899852 869698 SUBERIC ACID (M-H)- Suberic acid 46520 14918 17193 41375 15668 11457 23260 19803 13533 53344 25938 SUCCINIC ACID (M-H)- Succinic acid 395809 282759 1092858 557689 66216 84400 96623 230106 379624 625788 421556 148411 SUCROSE (M+CL)- Sucrose 56563 50660 48742 233551 12892 8983 40994 38750 12153 4352 THEOPHYLLINE (M-H)- Theophylline 163558 283051 321949 112736 22567 212017 39792 49195 281756 42460 70943 THYMIDINE (M+CL)- Thymidine 59443 14799 4118 14913 6740 6740 THYMIDINE (M-H)- Thymidine 6880 5132 THYMIDINE (M+HCOO)- Thymidine 29041 15937 7424 TRANS-ACONITIC ACID (M-H)- trans-Aconitic acid 56400 57602 38119 111638 39279 130243 86133 89587 72567 298531 TRICARBALLYLIC ACID (M-H)- 1,2,3-Propanetricarboxylic acid 6365 12257 47031 TRICARBALLYLIC ACID (M-H)-[-H2O] 1,2,3-Propanetricarboxylic acid 120683 79199 160657 45252 142513 120832 43417 83605 9615 27804 TRICOSANOIC ACID (M-H)- Tricosylic acid 5291 2058 3379 40354 3810 1561 15230 8825 7163 TRIDECANOIC ACID (M-H)- Tridecylic acid 3099 3576 1218 2040 TRYPTOPHAN (M-H)- Tryptophan 774077 913818 729832 2240629 2380610 564014 2434730 1951674 3176281 1294276 TYROSINE (M-H)- Tyrosine 185536 190969 153860 555012 1890414 35794 65892 686648 562057 865236 488924 URIC ACID (M-H)- Uric acid 122892 1331641 6503823 340542 411169 8460546 837308 3444936 5892223 119597 276324 8434454 URIDINE-5-MONOPHOSPHATE #2 (M-H)- UMP 6458 2667 16160 3610 40062 2989 1753 2043 URIDINE (M+CL)- Uridine 330677 742929 2668220 828701 325087 66431 83601 1762992 2045086 755554 20433 URIDINE (M-H)- Uridine 60263 196459 455647 102842 50771 61280 183304 238638 103901 85012 URSODIOL (M+HCOO)- Ursodeoxycholic acid 496769 81765 3935 26567 42395 24867 21840 52173 36238 XANTHINE (M-H)- Xanthine 459257 188443 375347 255755 128289 24262 138372 138182 193690 216092 290150 93572 XANTHOSINE (M-H)- Xanthosine 1088 11894 7835 15313 3039 1884 ZEATIN [ISTD] (M+CL)- trans-Zeatin 172570 180247 204257 177144 178448 165848 179378 176684 172085 162027 174167 179935 ZEATIN [ISTD] (M-H)- trans-Zeatin 267915 300003 295502 283977 358674 264681 295182 274996 302952 251841 294101 289180