metabolite_name S00017231 S00017232 S00017233 S00017234 S00017235 S00017236 S00017237 S00017238 S00017239 S00017240 S00017241 S00017242 S00017243 S00017244 S00017245 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 30934 36530 39079 38930 43265 35905 39434 39791 40487 45386 43940 44613 40836 51502 58294 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 2414 2489 1-METHYLNICOTINAMIDE (CAS# ); M+ 10774 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 759557 486684 443480 785036 437757 244007 269460 167700 103189 336691 531927 397622 609829 411394 813343 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 72276 87040 52087 55973 52218 118489 110234 184609 186438 395351 167109 137988 142098 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 14358 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 11478 6727 9587 10432 9790 10862 9234 10265 8722 13518 11143 9776 10174 16098 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 14729 6577 15333 14743 10428 27955 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 291226 241729 299787 243452 317756 202547 103071 166445 170155 257125 233098 404718 332196 60179 609886 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 34352 67050 14336 182283 91679 74578 90641 93550 9251 42822 416865 36410 179704 350155 332230 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 1247 1018 1023 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 6925 6857 5274 1280 4977 5119 4325 5207 4990 6128 4324 5977 2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+ 9768 2451 2427 7770 2245 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 100059 114324 223472 226817 528516 865464 289604 1433647 76948 1387975 1969612 2382960 901694 1556801 1717794 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 5148 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 9577 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 12683 59214 25002 10588 12261 12589 81556 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 111950 80510 20548 21978 46033 96662 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 46339 31972 39493 28743 139465 144951 22513 179351 142580 42937 280465 209891 50684 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 28028 33565 15515 14962 13743 22049 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 26768 9829 2472 2334 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 237842 590365 341201 240497 420744 508234 38519 52019 2001531 342332 1184923 1259147 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 12628 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 6734 3958 4696 3828 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 5505 6232 6268 10066 6021 3658 6501 5606 5658 8616 1122 2307 6027 2631 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 30553 32681 79079 64617 61457 53645 71531 87527 45846 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 3920 1851 6108 7512 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 3280 5779 6080 3484 2417 3310 6723 3010 4921 3222 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 1216 1176 1444 1579 2249 1780 1062 3282 1821 1250 3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+ 16401 18470 20460 19197 23292 32566 24645 29372 25411 39425 27242 28432 42495 32971 40412 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 4977 5070 1672 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 1347 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 77501 32107 10201 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 437104 590301 557724 209622 197619 144183 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 8134 4271 2565 3175 1706 3322 2567 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 7732 1815 5748 3610 3334 2333 1418 2974 2175 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 19408 8536 11221 10088 11551 8806 9909 7072 8466 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 5922 4205 3835 3638 1866 3755 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 57053 39513 39457 33165 387765 39656 46165 25675 21676 409731 37177 37958 11771 30703 469464 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 310978 224813 307001 353391 264191 223206 223792 220293 202659 277016 256084 336596 226211 276427 402275 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 159369 127123 180475 174807 126545 116541 86908 118994 125307 129879 116299 157584 129913 136459 150414 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 923137 1135869 1072656 1185933 51407 2994 1014216 1184452 1407246 17025 1252459 18632 45037 2131810 1238664 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 4649 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 3586786 3659285 3441154 3650429 3892448 3115473 3383523 3402563 3763277 3942215 4032471 3402904 3540772 4310134 3768408 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 25323 17699 7187 99415 47606 111731 79459 85260 6445 51916 222271 43810 215952 164492 138799 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 4977 5070 1672 1002 ABRINE (CAS# 526-31-8); (M+H)+ 6262 12749 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2064 2370 2045 3542 ACETOACETATE (CAS# 541-50-4); (M+H)+ 11948 35342 45897 10899 11519 ACETYLCHOLINE (CAS# 51-84-3); M+ 5293 4640 4707 2973 5542 7254 3080 4320 12474 3063 7743 9070 ADENINE (CAS# 73-24-5); (M+H)+ 2488510 2127813 1966728 1747601 1923297 1119288 1396241 1403126 1444921 2026279 1734847 1346178 1245279 1609506 1527261 ADENOSINE (CAS# 58-61-7); (M+H)+ 100059 114324 223472 226817 528564 858381 58400 1430397 76948 1387975 1969612 2382960 901686 1551741 1717794 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 16731 21919 40282 34319 42595 65451 52578 50203 148525 53480 67148 275811 63798 79453 137128 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 9591 1927 4498 6871 6639 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 116159 112957 110060 137200 113057 275907 266992 689562 411118 279366 728272 537332 382392 734128 610883 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 1671 1611 1822 1681 1527 1340 1821 1538 1836 2006 2483 AHBA (CAS# 76045-71-1); (M+H)+ 6734 4200 3958 4696 4787 3828 4798 3167 ALANINE (CAS# 56-41-7); (M+H)+ 1392 1151 1382 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 3920 1851 6108 7512 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 3280 5779 6080 3484 2417 3310 6723 3010 4921 3222 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 31049 53037 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 3287 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 21548 36560 15223 11475 27200 6394 15792 10445 15107 22369 12828 8000 14444 BENZOIN (CAS# 119-53-9); (M+NA)+ 1757 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 5561 6832 3787 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 2760 1089 BETAINE (CAS# 107-43-7); (M+H)+ 894167 122393 345604 1165634 50946 2994 1004552 331206 1391055 17813 1254935 18900 42706 1753333 1207723 BETAINE (CAS# 107-43-7); (M+NA)+ 16482 14682 6500 36395 14323 37492 2258 12015 15208 45395 3493 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 1662341 1831411 1461424 794092 858844 710412 692159 712005 716878 752054 1064514 739081 867259 791010 949345 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 5054 5739 6427 7741 4286 11739 CADAVERINE (CAS# 462-94-2); (M+NA)+ 6639 6188 4960 3782 5316 1951 3961 1678 1646 3797 1149 4595 2819 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 6434 CARNOSINE (CAS# 305-84-0); (M+H)+ 13677 6173 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 1089 CHOLATE (CAS# 81-25-4); (M+NA)+ 13000 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 25323 17699 7187 99564 47606 111731 79459 85260 6445 51916 222271 43810 215952 164551 138799 CHOLINE (CAS# 62-49-7); M+ 58619 67866 58944 62583 62543 36622 32711 37612 76508 34509 64779 38275 92499 75700 77495 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 138750 120715 144444 311324 182414 115994 153798 11206 86480 171928 10967 21442 329617 229158 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 5150 4886 8194 13201 17555 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 7179219 5380901 5836791 5783493 5413091 5861981 5396116 4400587 4413215 6207770 5781374 6025213 1759280 5540730 6262552 CITRATE (CAS# 77-92-9); (M+NA)+ 39460 35507 28255 28828 31324 24324 22124 28510 21157 26676 27178 25785 32446 38435 35478 CITRULLINE (CAS# 372-75-8); (M+H)+ 5520 3841 1829 6022 CITRULLINE (CAS# 372-75-8); (M+NA)+ 1869 1361 CORTISOL (CAS# 50-23-7); (M+NA)+ 35052 7482 9731 CREATINE (CAS# 57-00-1); (M+H)+ 92675 148227 276773 319669 255473 313017 268250 166288 261457 201520 208931 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 1105 1146 1640 1676 1841 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 4515 7043 6412 12573 10340 71754 146877 13394 3363 443097 7634 7352 350773 21217 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 10502 9045 9784 14063 13550 9724 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 10502 9045 9784 14063 13550 9724 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 4515 7043 6412 12573 10340 71754 146877 13394 3363 443097 7634 7352 350773 21217 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 10502 9045 9784 14063 13550 9724 DAMP (CAS# 653-63-4); (M+H)+ 21890 17961 16297 15039 10918 7691 20580 6689 5968 3170 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 10311 2085 5378 2482 4980 12891 1178 19767 DECANOATE (CAS# 334-48-5); (2M+NA)+ 28530 8511 52089 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 29407 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 3620 10621 3099 354245 DESLORATADINE (CAS# 100643-71-8); (M+H)+ 1848 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 3211 3086 3739 5484 4492 6957 DGDP (CAS# 653-63-4); (M+H)+ 21890 17961 16297 15039 10918 7691 20580 13266 6689 5968 4667 3170 DGMP (CAS# 902-04-5); (M+H)+ 67913 54909 59749 78991 72826 110902 112681 182995 121674 118726 169461 192437 113698 160732 201597 EDTA (CAS# 60-00-4); (M+NA)+ 2490 1325 1256 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 5276 12952 8773 4256 5584 3887 7148 10990 2291 9825 7922 7219 6789 9458 ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O] 2862 3673 3088 2419 2327 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 1083 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 6128 2640 8847 7431 1440 4765 1638 6816 6300 9464 FOLIC ACID (CAS# 59-30-3); (M+H)+ 7043 4736 4257 3518 2738 2197 1897 5009 1454 1298 3443 3403 FOLIC ACID (CAS# 59-30-3); (M+NA)+ 5694 3323 3136 2848 2883 2489 1787 1316 4240 3966 1432 1346 2046 2429 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 1229 3593 1140 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 1910 1063 1447 1948 1242 1825 1013 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 5926 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 41882 39999 47435 44766 43024 63035 58600 54677 50940 47112 36832 49400 48290 29580 37625 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 31049 53037 GDPGLUCOSE (CAS# ); (M+NA)+ 1350 1292 1049 GDPMANNOSE (CAS# ); (M+H)+ 1623 1425 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 2760 GLUCOSE (CAS# 50-99-7); (M+NA)+ 1229 3593 1140 GLUTAMATE (CAS# 56-86-0); (M+H)+ 1423 12777 9985 14890 29655 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 93324 111062 135012 125106 37706 14216 191710 291820 253884 81853 286445 291916 31772 19872 268180 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 2122 3641 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 824597 814682 573514 643549 771523 623001 629261 671404 479366 595916 579205 578189 653505 413005 770367 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 336113 361395 413239 317017 509135 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 3280 5779 3484 2417 3310 6723 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 6340 4018 3117 5210 5831 3033 GUANINE (CAS# 73-40-5); (M+H)+ 97653 94704 98219 99260 94319 102807 138696 GUANOSINE (CAS# 118-00-3); (M+H)+ 330076 230865 288952 291455 197673 168309 192035 169361 169878 146299 176715 218233 157298 291597 306106 GUANOSINE (CAS# 118-00-3); (M+NA)+ 64049 34013 31142 19482 25437 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 1452 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 6604 5334 3253 12283 4425 7462 16634 24585 22640 9192 31624 16555 37384 31206 HIPPURATE (CAS# 495-69-2); (M+NA)+ 3132 1717 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 8452 5070 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 4019 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 1888 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 10262 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 12777 12045 11642 10906 8780 9236 9416 INOSINE (CAS# 58-63-9); (M+H)+ 12060 11110 35868 106084 96706 34039 143778 60469 85290 174122 INOSINE (CAS# 58-63-9); (M+NA)+ 237057 97836 97675 101953 63281 112165 137189 760444 236025 152213 365456 196557 95548 282430 327018 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 14200000 12900000 13400000 13900000 13500000 13300000 13100000 14300000 14400000 14900000 14700000 15900000 14400000 16500000 16700000 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 7532 3706 4964 5081 4642 5630 3759 3845 3769 7051 7217 7789 4090 4801 5878 KYNURENINE (CAS# 343-65-7); (M+H)+ 12854 6526 17793 18400 100328 17286 13830 11709 1971 166126 18027 13712 16532 348614 KYNURENINE (CAS# 343-65-7); (M+NA)+ 11421 21236 40438 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 39791 L-ARGININE (CAS# 74-79-3); (M+H)+ 104827 77822 174575 7570 18530 110350 7532 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 13490 4643 L-CARNITINE (CAS# 541-15-1); (M+H)+ 2267 5115 5013 4033 7321 8860 4376 5884 6642 6434 5086 7271 15312 6089 5353 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 33662 52348 70604 47934 64666 45149 45685 39252 73364 48047 34146 31011 61104 64174 48944 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 1253 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 254930 192187 214825 209290 241944 220914 227349 152910 255921 232776 245104 182786 225543 312025 LEUCINE (CAS# 328-39-2); (M+H)+ 14200000 12900000 13400000 13900000 13500000 13300000 13100000 14300000 14400000 14900000 14700000 15900000 14500000 16500000 16700000 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 1142 3269 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 10497 1414 1993 5460 2254 1786 1265 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 5615 MALATE (CAS# 636-61-3); (M+NA)+ 1418 MELANIN (CAS# 8049-97-6); (M+H)+ 27410 27347 19687 20430 METHIONINE (CAS# 63-68-3); (M+H)+ 2699826 2678276 2697159 2853829 2589199 2442666 971033 2700888 2840376 3098798 3440750 3518169 3083524 4074302 3812263 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 2197 1993 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 19207 23618 20334 21112 32081 15486 22794 35861 20313 39631 29973 30960 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 1229 1140 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 1626 6158 13330 2644 5243 1266 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 7119 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 13178 14174 15805 23841 74520 25138 27366 25340 21234 77678 23990 28023 21324 22209 109337 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 3382 1680 20460 9592 24729 9947 10430 29372 2939 23514 6291 6088 31447 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 77931 68589 83002 77464 202051 50773 67208 61511 58297 217930 57123 55877 40258 63941 241874 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 4013 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 29767 21451 19385 20806 18198 23420 23818 11685 22626 33540 22711 16090 30644 37464 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 2909 9060 12777 10383 13168 17106 29655 20228 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 99667 172617 140642 156104 3892448 275269 179399 302898 253884 174101 297014 298422 344213 318679 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 1861 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 16698 34501 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 38499 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 42877 26003 5151 81496 47140 4522 4787 2334 79917 5883 44545 39863 3978 5940 6043 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 10854 8007 7444 8878 8768 9995 5508 10667 7977 7663 7916 15433 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 1214 1626 4438 13330 2644 5243 1266 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 3433 N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+ 62387 74533 53811 64118 113566 89422 72312 64489 88472 67293 71352 80640 56606 72503 59794 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 1575 32053 32445 27813 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 7676 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 26961 18497 23836 13158 17347 17969 13631 29927 11517 25181 19437 14547 21314 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 2909 12777 13168 15663 29655 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 1861 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 4861 6052 4614 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 6328 8610 9786 3726 3537 10668 9793 10710 6560 19073 13261 6401 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+ 5423 4358 2756 4356 1598 2779 2893 6168 7324 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+ 5532 NAD (CAS# 53-84-9); (M+2H)+2 4372 8527 8261 9514 9355 9178 12729 10366 9387 9667 9113 9226 11952 11330 NAD (CAS# 53-84-9); (M+H)+ 126488 101767 108198 117832 104239 106015 108811 106749 85061 115121 81721 90907 99948 105011 137221 NAD (CAS# 53-84-9); (M+NA)+ 19711 6400 12809 11904 5011 6621 6599 6107 4004 9335 5745 6237 3762 6346 8088 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 14574 24360 39932 34885 119371 123177 96016 207632 187510 241966 211668 194091 106379 141051 422140 NICOTINE (CAS# 54-11-5); (M+H)+ 15468 6499 7568 16140 3743 NORLEUCINE (CAS# 327-57-1); (M+H)+ 14200000 12900000 13400000 13900000 13500000 13300000 13100000 14300000 14400000 14900000 14700000 15900000 14500000 16500000 16700000 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 1361208 1298638 535761 1578111 1963608 1293006 1168236 1443813 1441738 1292378 1382750 1409199 1183346 1350676 1607626 NORVALINE (CAS# 6600-40-4); (M+H)+ 923144 1135869 1069552 1184788 1105354 967619 1015979 1192884 1410017 1185538 1280793 1378051 1691214 2250537 1238664 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 620780 693417 678840 767315 663054 655573 622566 697392 795783 717443 822953 897105 1081104 987376 751166 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 53179 51250 48246 59776 73146 41832 57051 44786 39927 90155 57896 54290 51733 63642 119050 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 60747 426531 70941 348389 200078 36157 38326 308914 318748 50216 29660 9802 53532 54484 50464 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 10980 11492 11724 12254 13941 13410 5513 23245 14759 14504 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 336113 361395 413239 317017 509135 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 824597 814682 573514 643549 771523 623001 629261 671404 479366 595916 579205 578189 653505 413005 770367 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 2760 1089 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 1902 2805 1908 2885 1720 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 33263 17630 20107 10665 23831 17230 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 138669 73875 79129 60915 51785 44937 60968 53327 26165 73374 36032 57287 31896 41736 97405 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 1193 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 1361208 1298638 535761 486772 553378 1293006 1168236 448426 1441738 381854 659446 455401 513943 414205 530267 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 17718 12049 17648 14574 12766 21852 15229 20226 8867 PINITOL (CAS# 10284-63-6); (M+NA)+ 2197 1993 PROLINE (CAS# 147-85-3); (M+H)+ 458306 575162 615297 693705 643949 670914 593364 762326 854482 667524 832208 997478 1318204 1071709 1062695 PROLINE (CAS# 147-85-3); (M+NA)+ 5637 5431 3078 7332 4217 5036 6196 7849 15138 13098 4781 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 2834 PURINE (CAS# 120-73-0); (M+H)+ 817366 474366 578133 257328 1078143 760430 279851 176380 1294707 1002872 344768 301795 1312319 821158 283573 PURINE (CAS# 120-73-0); (M+NA)+ 8861 5560 14477 5886 10841 7996 3680 2821 18386 PUTRESCINE (CAS# 110-60-1); (M+H)+ 8414 8600 18199 29110 8028 4227 5326 22096 40161 12983 6302 10278 12981 24371 8429 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 1051 1638 3293 1783 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 2238 6000 8611 5468 12324 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 9767 5639 2377 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 34032 41397 40645 25894 23425 19784 25159 33609 32144 81137 30932 39412 31164 28893 30820 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 175771 111071 119401 120699 145212 116895 131022 118092 49828 103416 108072 143188 90169 94311 244665 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 41453 38751 36298 37332 47678 17218 38810 43861 35301 36532 27311 43109 52551 7016 SARCOSINE (CAS# 107-97-1); (M+H)+ 5561 6832 SERINE (CAS# 56-45-1); (M+H)+ 12476 13320 14268 13342 12169 10475 13790 14429 12594 18553 13143 19180 17338 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 2019397 269111 285041 367618 248766 780845 430901 595978 768964 316884 4677124 749906 1265683 674441 449424 SPERMIDINE (CAS# 124-20-9); (M+H)+ 273489 59429 61612 13828 112631 13696 104819 122041 4430 74307 224593 159480 140040 118939 119811 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 14037 23017 8445 3107 4123 4898 6877 3199 8823 2900 SUCROSE (CAS# 57-50-1); (M+NA)+ 2760 1089 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 3942 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 1086 2342 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 6606 1219 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 1950 THIAMIN (CAS# 59-43-8); M+ 35087 31559 40859 44216 37832 39330 41313 44300 52578 41920 40845 51298 58874 53721 37490 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 30934 36530 39079 38930 43265 35905 39434 39791 40487 45386 43940 40836 51502 58294 THYMINE (CAS# 65-71-4); (M+H)+ 1112 2051 1860 3237 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 6885 11864 10597 9290 4094 6085 14585 5375 10206 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+ 1388 2035 2725 6671 1176 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 3108 12394 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 3283 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 3462234 2338645 2671421 2680172 2152232 2258688 2414530 2578814 1531647 2806992 2983440 3014201 2288888 2819378 3434914 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 1759258 1329147 1414069 1220741 969338 1059487 1043280 1169802 770149 1250045 1264666 1300441 1018384 1277420 1360452 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+ 22438 19441 20595 20738 13708 2321 6159 18459 1479 4267 3770 1603 TYROSINE (CAS# 60-18-4); (M+H)+ 2599783 3957850 2654950 2884900 2017902 2130782 4313037 2462272 3454380 5063829 5126022 3358085 3902920 3126848 6002115 TYROSINE (CAS# 60-18-4); (M+NA)+ 22464 22165 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 21977 36369 32231 25356 3399 23858 9474 12629 9021 4562 11644 15731 15398 19871 3282 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 1706 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 26229 16562 13147 17002 8560 9483 1381 10173 UNK_1006.6548@22.771486 8089 9259 2525 7872 5058 5448 3933 8852 UNK_1012.6138@22.28637 176486 108442 93893 59536 62809 64563 127285 82041 63316 68179 60157 81211 70132 UNK_1012.6193@22.286175 144046 99322 72170 139308 87579 67697 72195 69217 85507 53976 UNK_1018.639@22.604523 59498 6365 12817 UNK_1018.6781@23.36116 71404 52577 37099 28650 28695 20459 35867 23134 24326 26312 27045 29177 16064 29859 UNK_1028.6041@22.13002 57933 UNK_1028.608@22.684425 1726 3037 UNK_1028.6136@22.362291 13516 1922 1724 UNK_103.0458@1.0322381 298338 290640 318721 283871 261276 258265 288080 301194 328733 362337 372113 429772 401483 UNK_103.0998@5.379239 71996 73282 57535 60821 56048 34414 56194 36591 81674 45872 63050 36069 92256 70938 30943 UNK_1030.5519@14.409834 13877 7719 3336 3731 7257 2475 3264 5201 3175 4597 3497 3860 4776 2618 4273 UNK_1032.6692@22.693953 24035 14462 1823 UNK_1034.676@23.044964 59032 40052 27691 27966 30596 19296 32617 29558 18020 24531 20779 25459 19910 17756 28647 UNK_1040.241@12.730024 9698 3105 2138 1793 UNK_1044.6636@22.614197 20346 71092 18051 1450 UNK_1044.6793@22.461136 2330 2827 1731 1598 UNK_1048.692@22.61304 85183 223797 68639 86596 33962 27230 34113 31038 33326 32070 40599 39720 37842 UNK_1050.5883@22.10078 41369 UNK_1050.5939@22.310556 1300 1404 UNK_1052.6135@21.917717 2012 UNK_1052.6218@22.217154 1921 2191 UNK_1052.6234@22.31154 6118 3194 UNK_1052.625@22.492815 5664 1928 UNK_1056.6178@22.29915 142804 96397 65428 42986 48757 51126 96500 58995 56637 56050 65910 42697 37169 47566 UNK_1056.6202@22.293703 146566 88066 64908 39828 48489 51126 91937 58699 56637 45080 44976 65628 32613 36622 47527 UNK_1059.5623@8.238406 11383 2542 1300 UNK_1062.6802@22.682402 4105 3247 UNK_1062.6813@22.489702 2602 27169 UNK_1062.7043@23.351963 92563 59234 38575 33737 43307 22199 39466 27927 19599 31908 24029 29980 29602 21077 31344 UNK_1066.5826@22.321953 3476 3117 7055 UNK_1066.617@22.014147 41802 UNK_1067.523@10.603985 13699 UNK_1074.5826@14.653246 11038 8059 2560 6362 2107 3302 4828 2568 3675 3065 3860 2026 3017 UNK_1074.6752@22.461329 4240 UNK_1074.6837@22.717049 32802 9478 UNK_1074.6866@22.896706 5015 3061 3027 UNK_1076.608@22.440617 1291 UNK_1076.6761@22.699665 11373 67581 2332 23974 3016 UNK_1076.6893@23.009197 1929 1435 UNK_1078.7028@23.036037 67875 43065 32971 32583 31260 18596 37351 28845 16495 29115 19067 26309 21480 16172 32776 UNK_1080.6521@22.771627 1321 UNK_1080.6617@22.4774 5397 8446 6808 UNK_1084.681@23.08353 12308 UNK_1084.6918@22.718801 14637 3022 22702 22589 11983 4852 UNK_109.0017@0.516261 110535 107020 106855 111499 120360 133022 117562 125794 129743 124165 139188 142255 138520 142346 141262 UNK_1090.7222@22.759298 85515 UNK_1092.749@23.248568 21811 3123 2109 4228 UNK_1100.6589@22.29898 127478 97170 65369 85032 73628 49250 59451 UNK_1101.6523@22.300749 58226 44678 27732 41697 30050 24148 31742 21798 32989 24621 UNK_1104.7147@22.757656 106488 33988 1307 4129 UNK_1104.7219@22.603634 51256 8729 14672 7143 17844 UNK_1105.374@10.076046 1299 UNK_1106.7327@23.347734 94531 70946 UNK_1106.7332@22.687582 99974 79108 UNK_1108.6318@22.18913 39743 3573 UNK_1120.7181@22.508871 30186 13791 2268 1770 1411 UNK_1122.7281@23.028044 68502 50888 32097 33703 38727 17475 35762 30638 15629 26878 23541 26561 22542 15977 30435 UNK_113.0483@1.2644984 39438 UNK_113.084@4.508336 3078869 2335899 1677985 1127300 1253628 1696010 2232580 2575544 1486379 3276558 2584107 1697739 2402073 1754352 2980945 UNK_1132.7524@22.752405 29575 36814 29500 14926 6496 5155 9130 5144 15656 22970 UNK_1132.7692@22.924736 23714 UNK_1134.7157@23.113 1606 UNK_1134.7235@22.799515 20733 79077 19945 2391 UNK_1144.6733@22.30023 75034 48574 35438 21321 33760 22363 48858 36408 26702 25664 31450 20781 18131 24835 UNK_115.0635@0.73169565 469858 582333 626683 704788 642904 683266 603121 770230 864494 673684 839693 997534 1335672 1085200 1067818 UNK_115.0997@1.2009995 146744 934265 336679 301044 UNK_1150.7607@23.336506 102979 71764 46061 41259 52067 23680 50191 36528 23756 35996 28060 35853 36197 22902 39001 UNK_1162.7421@22.745235 10952 75413 15548 UNK_1164.769@22.792765 101213 230903 78003 53267 94978 41116 38072 44354 41843 41351 41561 40789 42255 42119 44479 UNK_1165.7698@22.787008 63243 126565 47788 30746 48748 22283 22278 23274 23437 27121 21445 24438 22435 21503 29252 UNK_1166.749@23.02628 79329 59452 36262 38959 20574 36300 31430 18750 29900 19784 28625 24320 16291 32021 UNK_117.0788@0.8749129 899299 843924 1270878 1226659 1097267 1065705 668703 1179441 1431276 1010647 1206052 1412666 1704363 1573342 1226641 UNK_1178.761@22.676395 29357 UNK_118.0418@1.2864777 107279 76469 96775 46545 44315 73739 75095 44599 60646 46849 89955 96475 72975 58323 100460 UNK_1192.7567@22.871536 96883 UNK_1192.7727@22.605078 12776 2083 14171 UNK_1194.7781@23.327482 102645 70231 45900 43128 52938 21599 45322 36948 21383 36001 26912 34255 41020 22009 40102 UNK_120.0427@1.3010006 352313 UNK_120.0436@1.1360475 239807 328325 334431 470075 508835 419810 560877 586553 628410 544335 956802 591952 766825 UNK_120.0436@1.9082154 2156441 2097385 2519598 1905178 2622625 1810916 2516680 2346254 2132570 5379402 2802616 6564866 3327217 2665921 3020201 UNK_120.0437@0.8470009 198004 UNK_1206.758@22.53127 1497 UNK_1206.758@22.592194 6926 42829 3978 3412 7884 UNK_1207.7808@22.539598 2223 UNK_1210.778@23.020922 68795 53463 38434 30632 38616 16396 33310 28704 14643 25366 17668 22145 22568 14302 27790 UNK_122.0376@1.3493984 215082 76269 192618 100512 130484 UNK_122.0475@1.1372173 19023 32558 41383 35555 120299 133664 96355 218664 190135 242903 220065 205470 135411 152336 440904 UNK_122.0487@3.303104 1597 31281 21522 11278 25870 1192 UNK_1220.7842@23.104975 6597 UNK_1220.7903@22.762915 34882 81583 25239 10822 UNK_1222.8138@22.861275 85274 178215 66527 39099 67191 32404 32478 34865 33969 22797 35270 33473 34761 35971 38144 UNK_1223.8142@22.86144 92963 37957 35109 20464 31164 25136 UNK_1224.217@22.47063 5162 7445 4874 1605 5714 1834 2082 18411 1953 1935 UNK_1232.7144@22.306923 26787 13591 8371 12719 10302 18552 15340 9843 9240 9056 13054 7501 10265 UNK_1236.8007@22.771393 36424 UNK_1238.8087@23.318571 83834 61817 38689 41061 53147 20170 39607 32539 17394 33360 23309 30793 34559 19657 34554 UNK_124.9787@0.5173335 18494 7247 6311 9713 28744 11470 17985 12863 5562 10940 12193 UNK_1250.8011@23.009432 5223 5363 7777 UNK_1250.805@22.889282 87262 20885 UNK_1254.7064@22.10275 50031 UNK_1254.7072@22.434412 2252 UNK_1255.6971@22.255547 44116 27850 UNK_1255.6995@22.741411 47641 UNK_1255.7036@22.495394 11635 14038 UNK_1264.8402@22.97504 16307 UNK_1265.8175@22.992022 15570 UNK_127.0991@7.950575 39128 52420 33570 17836 26743 17087 23041 23537 35678 26867 33327 23207 16636 25777 28881 UNK_1278.7869@23.054604 2756 UNK_1278.8291@22.988155 20562 50888 4632 UNK_1280.854@22.916126 90617 180189 75972 45166 76603 37459 30789 39043 35897 31503 36249 39196 36900 44590 UNK_1280.863@23.12829 8576 UNK_1281.8542@22.91635 62026 111027 56265 30003 50212 20511 26164 25243 23408 19482 25657 22883 22616 24362 24919 UNK_1282.7559@22.522282 39575 27601 UNK_1282.7795@22.569519 41908 UNK_1282.7896@22.241796 6233 2320 1872 UNK_1282.7902@22.826672 3205 UNK_1282.8315@23.31119 71615 56446 32263 36812 44350 18157 30341 29870 15464 33233 18962 26368 31886 15933 31652 UNK_129.043@1.1692607 4064710 4072623 3910629 4015744 4161693 3319238 3599110 3663200 4110590 4281639 4364479 3630614 3827433 4712093 3965587 UNK_129.058@3.6553633 30201 21561 22440 18578 18038 16386 15929 20630 14175 18588 21822 22180 16538 20271 21822 UNK_129.1511@4.8956666 105549 59025 80856 76781 70641 38738 81080 88003 34574 78018 111603 55875 72930 55441 121987 UNK_1294.5922@22.529488 21259 11564 14426 10858 10537 14528 10120 8274 13941 13670 12933 14258 9842 15021 UNK_1294.8298@22.407661 26553 21412 UNK_1294.8342@22.654634 19018 15340 4715 UNK_1294.8368@22.851513 30924 3192 2887 UNK_1295.8259@22.816927 21265 22010 UNK_1298.7856@22.403528 71656 24865 6256 UNK_1298.8354@23.011103 41669 38109 19808 27208 26583 14066 20927 20605 8966 21204 10742 16436 16909 8538 20628 UNK_130.1106@0.52320015 60764 71696 51668 49985 111583 100073 71867 62977 75214 64953 72465 79390 103833 71054 60078 UNK_1308.8514@22.999645 15557 64614 18159 UNK_1308.8574@23.301182 10234 UNK_1308.857@22.774185 5641 2072 5253 UNK_131.0695@0.7556317 93963 150437 25738 282783 183393 257509 180588 271408 168192 3026 263537 203133 211716 UNK_131.0747@3.650703 40988 21628 30114 17452 22335 22508 25222 25274 27417 24040 19163 24677 UNK_131.0946@1.6152595 14400000 13000000 14200000 14800000 13600000 13900000 13800000 15000000 14900000 15000000 14800000 16800000 15000000 17300000 16800000 UNK_1311.5939@22.527826 20102 5760 9868 6671 12428 5907 10542 10832 8323 9842 UNK_1316.5729@22.849047 6644 6429 UNK_132.0247@1.0304347 772273 754337 758555 795571 713243 665946 650437 742408 773434 858209 934575 962921 838698 1125942 1029097 UNK_1323.8479@23.047335 1987 UNK_1326.8597@23.305151 75816 70368 46527 40547 55510 22494 37978 36298 21337 36153 25462 31911 39084 22109 38326 UNK_133.0647@2.4198334 22110 61922 2699 15782 UNK_133.1094@0.65233344 39628 1734 1169 2183 1416 5063 UNK_1336.8748@22.975975 47834 1484 UNK_1336.8905@23.333952 1238 UNK_1338.6497@21.874798 19060 12282 20634 6196 3259 3674 3673 UNK_1338.8962@22.98375 81868 158957 57646 34802 63093 29313 28601 32426 29815 26556 32255 33768 31409 28736 34480 UNK_134.0941@3.7860122 347095 407707 347887 230871 358592 313318 287968 3749651 265096 263659 314122 453272 12500000 601037 2529585 UNK_1342.8604@23.006765 33254 30381 20625 18544 23147 18027 18756 7025 13843 11661 12524 8183 18631 UNK_135.0545@1.5714073 2564488 2215684 2048559 1923817 2002631 1181838 1577166 1465575 1660565 2099469 1805176 1337985 1305343 1684896 1764955 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20818 19056 UNK_983.5056@24.521656 84410 36920 16064 124099 49570 132017 114037 129310 12025 73810 201621 58338 179480 159326 148977 UNK_983.5079@24.521656 84410 37843 16064 126638 44719 132017 114046 129310 11745 66112 201621 57933 188398 150918 148977 UNK_984.0198@22.413376 15368 8586 10593 9224 5601 8775 7809 7144 2980 8559 8440 11676 8488 6662 12058 UNK_984.2315@27.750721 13443 127794 2065 52313 UNK_985.4605@24.825808 9918 11049 44626 16782 18943 44083 47622 10973 110668 5537 32732 80858 76552 UNK_985.5182@25.00088 48448 45765 12049 125630 52200 97720 106297 117966 9632 50026 197945 41615 184054 177039 160647 UNK_985.5215@25.006626 49442 45655 11017 123179 48265 95788 102070 114108 8897 43670 193958 48095 168573 166636 150835 UNK_986.5263@14.153819 17249 10413 4955 4038 10156 2695 4445 6850 3921 5351 4662 3777 5662 3299 4785 UNK_986.6116@22.885004 52382 58719 50788 41134 21499 23276 14957 21156 21083 40927 25067 22960 28938 19410 23964 UNK_987.5238@25.413948 16327 13057 45071 14879 31922 37289 41234 10378 99717 14202 38911 83938 68861 UNK_988.5952@26.751595 2133 32695 6385 15679 21026 32579 4908 81185 20601 49223 44534 UNK_988.5957@26.753532 1314 32695 6385 15679 21026 36392 72688 20601 42669 43344 UNK_988.6274@22.510727 15619 77866 23340 1144 UNK_988.7142@23.889774 15192 11310 UNK_989.5414@26.051634 12765 5895 36442 14482 15232 30059 30704 73697 1023 28568 48384 45685 UNK_99.105@2.1979082 233856 335478 25905 26779 265878 20488 24594 71502 236516 24040 35070 29420 18107 28535 32049 UNK_990.481@24.19876 18805 9180 7080 37922 22036 43458 23841 28969 32435 76583 18617 82170 47210 53585 UNK_990.6094@22.290054 49592 26861 18424 11668 12485 12130 30314 20163 11939 15988 13824 20113 11627 9292 12114 UNK_990.6454@22.508268 53855 44242 23532 20750 19971 23793 26938 21991 21012 29192 21451 23069 23417 UNK_990.6503@23.033182 51673 28744 18804 29694 12755 24767 18401 25314 28203 UNK_990.6507@22.336786 14127 UNK_990.6577@22.87129 28663 17591 22291 11182 UNK_991.4298@23.92887 7371 13463 4233 13015 9825 9399 7876 24811 6360 34523 15633 18776 UNK_991.4753@24.823248 10864 13695 49910 16843 25443 43593 43767 9312 116409 6035 36144 89599 74902 UNK_991.649@22.530373 117336 51853 13336 55309 30519 19246 21898 21957 35270 UNK_992.4913@22.516312 7496 6493 7610 11598 7883 8283 9425 4438 8625 9852 11407 10381 7401 18860 UNK_992.6212@22.844889 5007 2285 1875 2603 2120 31942 2826 3079 1870 2362 2178 UNK_993.4606@24.292755 1209 12269 5036 9962 9658 5808 31679 3727 31797 17165 22636 UNK_993.4607@24.518555 2516 UNK_993.4904@25.422907 5071 18790 7932 13874 12933 50157 30949 37038 UNK_993.7175@25.36595 48675 22915 25659 23414 90604 21446 63879 59488 UNK_994.4807@24.21133 1309 1292 UNK_994.629@28.116377 18548 8715 6887 16814 22573 1061 47882 11353 33571 39533 UNK_995.4765@25.006893 6015 7742 13526 38541 32424 26757 UNK_995.7265@26.21508 44163 26329 16668 15124 112306 14472 73605 74105 UNK_996.4994@24.201334 21292 10054 7157 41979 21479 50432 24044 33259 3282 34737 75165 23447 83574 55481 59063 UNK_996.6585@22.627453 46746 UNK_996.6614@22.892546 1378 6626 1751 UNK_996.6632@22.630152 47246 8866 UNK_996.6661@22.887945 1378 1681 6626 1751 UNK_996.7006@23.358793 27781 16830 9192 9494 7748 8676 UNK_997.4428@23.93624 9536 6233 16438 4298 19112 10503 12242 10720 30919 8015 42457 18607 21654 UNK_997.4794@24.991615 7400 3077 5374 8868 25404 12799 14978 9728 URSODIOL (CAS# 128-13-2); (M+NA)+ 3620 10621 354245 VALINE (CAS# 72-18-4); (M+H)+ 923144 1135869 1069552 1184788 1101732 967619 1013135 1293934 1409154 1185719 1279531 1378051 1694747 2137953 1238664 VALINE (CAS# 72-18-4); (M+NA)+ 2258 VITAMIN B12 (CAS# 68-19-9); (M+2H)+2 3038 2106 1895 2100 1854 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 34348 23207 12357 5971 10080 10011 7343 6477 7309 5411 XANTHINE (CAS# 69-89-6); (M+H)+ 41087 2606 25920 31022 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 7179219 5380901 5836791 5783493 5413091 5861981 5396116 4400587 4413215 6207770 5781374 6025213 1759280 5540730 6268148 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0478 1.033 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1125 3.032 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0709 0.677 457 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2905 22.87 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2933 22.705 5283468 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 122.0731 2.896 7409 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1414 13.181 6991989 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3328 22.274 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3341 22.331 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5948 25.672 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.3203 22.786 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3177 22.476 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+ 267.0994 1.417 187790 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0965 1.786 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0863 2.096 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 252.0873 2.129 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0842 2.108 65058 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 130.0269 2.531 643798 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0691 0.903 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3936 23.261 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3958 22.872 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6984 28.101 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3473 23.063 65094 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0416 1.423 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0633 1.827 64956 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.1091 0.701 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0513 1.963 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 162.0536 1.655 1662 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 84.058 2.508 61020 3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+ 149.071 0.97 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0746 5.718 12292 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2537 20.766 92787 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0744 1.854 18189 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.0748 2.531 688030 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 152.0459 4.71 127 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0639 4.728 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0531 1.946 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0482 2.22 10243 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 251.102 2.783 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0898 4.524 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0899 4.53 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.079 0.814 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0597 4.078 1826 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0427 1.162 7405 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3549 24.572 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0746 5.723 385 ABRINE (CAS# 526-31-8); (M+H)+ 218.1035 3.558 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0633 3.019 1983 ACETOACETATE (CAS# 541-50-4); (M+H)+ 102.0317 2.534 96 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1168 3.911 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.0545 0.922 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0965 1.77 60961 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 427.0294 0.936 6022 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 347.0653 1.17 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0632 0.977 6083 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 559.0676 1.057 33576 AHBA (CAS# 76045-71-1); (M+H)+ 153.0416 1.426 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0482 1.429 5950 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0619 1.962 439507 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 180.0641 1.655 439507 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2223 22.835 5280934 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.031 1.131 54670067 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1057 10.766 2266 BENZOIN (CAS# 119-53-9); (M+NA)+ 212.0852 13.145 667422 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.048 0.691 239 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1155 1.039 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.079 0.738 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0785 0.498 247 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2777 23.099 8343 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 189.1015 9.462 85082 CADAVERINE (CAS# 462-94-2); (M+NA)+ 102.1157 0.799 273 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.3344 22.764 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1049 0.584 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1131 1.036 294 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2849 20.342 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3549 24.572 5997 CHOLINE (CAS# 62-49-7); M+ 104.1076 0.674 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0658 0.812 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 282.2534 22.928 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1121 3.931 688597 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0273 1.06 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.0951 0.509 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0974 0.729 9750 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.21 13.833 5754 CREATINE (CAS# 57-00-1); (M+H)+ 131.0695 0.694 586 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 488.1062 0.69 13804 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 179.0792 0.893 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 179.0807 0.9 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 179.0807 0.903 439213 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 179.0792 0.893 3034366 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 179.0807 0.903 3034366 DAMP (CAS# 653-63-4); (M+H)+ 331.0654 1.047 12599 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.11 5.145 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1458 22.786 2969 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 392.2901 21.696 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2911 21.755 222528 DESLORATADINE (CAS# 100643-71-8); (M+H)+ 310.1267 10.139 124087 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 384.3367 24.146 439577 DGDP (CAS# 653-63-4); (M+H)+ 427.0266 1.038 439220 DGMP (CAS# 902-04-5); (M+H)+ 347.0635 1.345 6994968 EDTA (CAS# 60-00-4); (M+NA)+ 292.0909 1.173 6049 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2558 22.805 637517 ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O] 61.0531 0.823 700 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 194.0561 7.646 445858 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 785.1583 6.401 643975 FOLIC ACID (CAS# 59-30-3); (M+H)+ 441.1404 5.928 6037 FOLIC ACID (CAS# 59-30-3); (M+NA)+ 441.1389 5.934 6037 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0631 0.757 5984 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 194.0434 0.558 84740 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 250.0648 1.152 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0626 1.005 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2223 22.835 5280933 GDPGLUCOSE (CAS# ); (M+NA)+ 605.0755 1.492 644106 GDPMANNOSE (CAS# ); (M+H)+ 605.0759 0.964 18396 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0627 1.041 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0631 0.757 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0545 0.68 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0536 0.83 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.07 0.699 5961 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.152 1.365 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1542 1.367 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 90.0324 1.656 79014 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 433.3218 21.674 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.0479 1.029 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0918 1.749 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.091 1.823 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 363.0544 0.986 6804 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 363.0583 0.983 6804 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.059 4.773 464 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0585 5.721 1738 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0385 1.131 790 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 126.0424 0.814 96215 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0698 1.853 800 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 174.0788 5.498 397 INOSINE (CAS# 58-63-9); (M+H)+ 268.0821 1.717 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0811 1.832 6021 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0946 1.616 6306 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1252 13.194 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0849 2.23 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0853 2.229 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0584 0.966 99289 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.1105 0.702 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1071 0.837 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.105 0.682 10917 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0692 0.814 6274 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 141.0912 0.316 165271 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.0858 3.651 16217285 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0946 1.616 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2284 20.737 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2298 20.897 5280492 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.3009 22.302 9903 MALATE (CAS# 636-61-3); (M+NA)+ 134.0203 1.099 222656 MELANIN (CAS# 8049-97-6); (M+H)+ 318.0665 1.192 6325610 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0511 1.026 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0788 0.922 94214 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1403 15.966 5281929 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0638 0.69 892 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 221.0888 0.875 446101 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1017 8.026 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.064 1.313 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 189.065 1.266 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0642 1.21 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0605 4.078 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0621 4.08 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0545 0.78 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0536 0.9 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0544 0.829 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 131.0585 1.225 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0588 1.278 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.058 1.371 88064 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1053 7.173 75619 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 221.0888 0.902 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 221.0907 1.063 35717 N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+ 130.1105 0.572 122356 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1155 0.972 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0992 7.961 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0995 7.949 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0545 0.68 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0544 0.829 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.07 1.958 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0468 0.711 5570 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+ 244.226 0.785 916 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+ 203.1184 7.702 92180 NAD (CAS# 53-84-9); (M+2H)+2 663.1101 1.058 5893 NAD (CAS# 53-84-9); (M+H)+ 663.1104 1.037 5893 NAD (CAS# 53-84-9); (M+NA)+ 663.1088 1.048 5893 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0477 1.137 936 NICOTINE (CAS# 54-11-5); (M+H)+ 162.1141 1.301 157672 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0946 1.616 21236 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0882 2.572 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.079 0.899 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0797 0.898 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.115 0.968 18230 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2564 22.527 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1253 1.246 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1542 1.367 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.152 1.365 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1155 1.039 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.335 21.335 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1086 3.276 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1108 3.272 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.065 4.515 4687 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0777 2.508 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0774 2.492 6140 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0788 0.922 164619 PROLINE (CAS# 147-85-3); (M+H)+ 115.0634 0.715 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0642 0.705 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2227 16.589 5280360 PURINE (CAS# 120-73-0); (M+H)+ 120.0432 1.401 1044 PURINE (CAS# 120-73-0); (M+NA)+ 120.0432 1.451 1044 PUTRESCINE (CAS# 110-60-1); (M+H)+ 88.1004 0.541 1045 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0579 1.089 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0596 2.095 1050 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.0728 1.148 1054 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2446 22.155 79050 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1239 1.545 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1387 0.776 34755 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.048 0.695 1088 SERINE (CAS# 56-45-1); (M+H)+ 105.0419 1.041 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.103 0.724 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1578 0.579 1102 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0902 8.282 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1155 1.039 5988 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 483.3052 21.891 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.2971 21.653 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 483.3036 22.065 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3024 21.609 439763 THIAMIN (CAS# 59-43-8); M+ 265.1126 0.683 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0584 1.032 6288 THYMINE (CAS# 65-71-4); (M+H)+ 126.0427 1.729 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 362.17 1.28 638678 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+ 192.0918 1.011 107963 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0308 1.391 14925 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 160.0994 3.842 1150 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0894 3.651 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0901 3.65 6305 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+ 203.106 2.523 439356 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0736 1.34 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0725 1.23 6057 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 607.0812 0.842 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.0862 1.502 445675 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 607.0784 1.191 445675 UNK_1006.6548@22.771486 1006.6548 22.771 UNK_1012.6138@22.28637 1012.6138 22.286 UNK_1012.6193@22.286175 1012.6193 22.286 UNK_1018.639@22.604523 1018.639 22.605 UNK_1018.6781@23.36116 1018.6781 23.361 UNK_1028.6041@22.13002 1028.6041 22.13 UNK_1028.608@22.684425 1028.608 22.684 UNK_1028.6136@22.362291 1028.6136 22.362 UNK_103.0458@1.0322381 103.0458 1.032 UNK_103.0998@5.379239 103.0998 5.379 UNK_1030.5519@14.409834 1030.5519 14.41 UNK_1032.6692@22.693953 1032.6692 22.694 UNK_1034.676@23.044964 1034.676 23.045 UNK_1040.241@12.730024 1040.241 12.73 UNK_1044.6636@22.614197 1044.6636 22.614 UNK_1044.6793@22.461136 1044.6793 22.461 UNK_1048.692@22.61304 1048.692 22.613 UNK_1050.5883@22.10078 1050.5883 22.101 UNK_1050.5939@22.310556 1050.5939 22.311 UNK_1052.6135@21.917717 1052.6135 21.918 UNK_1052.6218@22.217154 1052.6218 22.217 UNK_1052.6234@22.31154 1052.6234 22.312 UNK_1052.625@22.492815 1052.625 22.493 UNK_1056.6178@22.29915 1056.6178 22.299 UNK_1056.6202@22.293703 1056.6202 22.294 UNK_1059.5623@8.238406 1059.5623 8.238 UNK_1062.6802@22.682402 1062.6802 22.682 UNK_1062.6813@22.489702 1062.6813 22.49 UNK_1062.7043@23.351963 1062.7043 23.352 UNK_1066.5826@22.321953 1066.5826 22.322 UNK_1066.617@22.014147 1066.617 22.014 UNK_1067.523@10.603985 1067.523 10.604 UNK_1074.5826@14.653246 1074.5826 14.653 UNK_1074.6752@22.461329 1074.6752 22.461 UNK_1074.6837@22.717049 1074.6837 22.717 UNK_1074.6866@22.896706 1074.6866 22.897 UNK_1076.608@22.440617 1076.608 22.441 UNK_1076.6761@22.699665 1076.6761 22.7 UNK_1076.6893@23.009197 1076.6893 23.009 UNK_1078.7028@23.036037 1078.7028 23.036 UNK_1080.6521@22.771627 1080.6521 22.772 UNK_1080.6617@22.4774 1080.6617 22.477 UNK_1084.681@23.08353 1084.681 23.084 UNK_1084.6918@22.718801 1084.6918 22.719 UNK_109.0017@0.516261 109.0017 0.516 UNK_1090.7222@22.759298 1090.7222 22.759 UNK_1092.749@23.248568 1092.749 23.249 UNK_1100.6589@22.29898 1100.6589 22.299 UNK_1101.6523@22.300749 1101.6523 22.301 UNK_1104.7147@22.757656 1104.7147 22.758 UNK_1104.7219@22.603634 1104.7219 22.604 UNK_1105.374@10.076046 1105.374 10.076 UNK_1106.7327@23.347734 1106.7327 23.348 UNK_1106.7332@22.687582 1106.7332 22.688 UNK_1108.6318@22.18913 1108.6318 22.189 UNK_1120.7181@22.508871 1120.7181 22.509 UNK_1122.7281@23.028044 1122.7281 23.028 UNK_113.0483@1.2644984 113.0483 1.264 UNK_113.084@4.508336 113.084 4.508 UNK_1132.7524@22.752405 1132.7524 22.752 UNK_1132.7692@22.924736 1132.7692 22.925 UNK_1134.7157@23.113 1134.7157 23.113 UNK_1134.7235@22.799515 1134.7235 22.8 UNK_1144.6733@22.30023 1144.6733 22.3 UNK_115.0635@0.73169565 115.0635 0.732 UNK_115.0997@1.2009995 115.0997 1.201 UNK_1150.7607@23.336506 1150.7607 23.337 UNK_1162.7421@22.745235 1162.7421 22.745 UNK_1164.769@22.792765 1164.769 22.793 UNK_1165.7698@22.787008 1165.7698 22.787 UNK_1166.749@23.02628 1166.749 23.026 UNK_117.0788@0.8749129 117.0788 0.875 UNK_1178.761@22.676395 1178.761 22.676 UNK_118.0418@1.2864777 118.0418 1.286 UNK_1192.7567@22.871536 1192.7567 22.872 UNK_1192.7727@22.605078 1192.7727 22.605 UNK_1194.7781@23.327482 1194.7781 23.327 UNK_120.0427@1.3010006 120.0427 1.301 UNK_120.0436@1.1360475 120.0436 1.136 UNK_120.0436@1.9082154 120.0436 1.908 UNK_120.0437@0.8470009 120.0437 0.847 UNK_1206.758@22.53127 1206.758 22.531 UNK_1206.758@22.592194 1206.758 22.592 UNK_1207.7808@22.539598 1207.7808 22.54 UNK_1210.778@23.020922 1210.778 23.021 UNK_122.0376@1.3493984 122.0376 1.349 UNK_122.0475@1.1372173 122.0475 1.137 UNK_122.0487@3.303104 122.0487 3.303 UNK_1220.7842@23.104975 1220.7842 23.105 UNK_1220.7903@22.762915 1220.7903 22.763 UNK_1222.8138@22.861275 1222.8138 22.861 UNK_1223.8142@22.86144 1223.8142 22.861 UNK_1224.217@22.47063 1224.217 22.471 UNK_1232.7144@22.306923 1232.7144 22.307 UNK_1236.8007@22.771393 1236.8007 22.771 UNK_1238.8087@23.318571 1238.8087 23.319 UNK_124.9787@0.5173335 124.9787 0.517 UNK_1250.8011@23.009432 1250.8011 23.009 UNK_1250.805@22.889282 1250.805 22.889 UNK_1254.7064@22.10275 1254.7064 22.103 UNK_1254.7072@22.434412 1254.7072 22.434 UNK_1255.6971@22.255547 1255.6971 22.256 UNK_1255.6995@22.741411 1255.6995 22.741 UNK_1255.7036@22.495394 1255.7036 22.495 UNK_1264.8402@22.97504 1264.8402 22.975 UNK_1265.8175@22.992022 1265.8175 22.992 UNK_127.0991@7.950575 127.0991 7.951 UNK_1278.7869@23.054604 1278.7869 23.055 UNK_1278.8291@22.988155 1278.8291 22.988 UNK_1280.854@22.916126 1280.854 22.916 UNK_1280.863@23.12829 1280.863 23.128 UNK_1281.8542@22.91635 1281.8542 22.916 UNK_1282.7559@22.522282 1282.7559 22.522 UNK_1282.7795@22.569519 1282.7795 22.57 UNK_1282.7896@22.241796 1282.7896 22.242 UNK_1282.7902@22.826672 1282.7902 22.827 UNK_1282.8315@23.31119 1282.8315 23.311 UNK_129.043@1.1692607 129.043 1.169 UNK_129.058@3.6553633 129.058 3.655 UNK_129.1511@4.8956666 129.1511 4.896 UNK_1294.5922@22.529488 1294.5922 22.529 UNK_1294.8298@22.407661 1294.8298 22.408 UNK_1294.8342@22.654634 1294.8342 22.655 UNK_1294.8368@22.851513 1294.8368 22.852 UNK_1295.8259@22.816927 1295.8259 22.817 UNK_1298.7856@22.403528 1298.7856 22.404 UNK_1298.8354@23.011103 1298.8354 23.011 UNK_130.1106@0.52320015 130.1106 0.523 UNK_1308.8514@22.999645 1308.8514 23 UNK_1308.8574@23.301182 1308.8574 23.301 UNK_1308.857@22.774185 1308.857 22.774 UNK_131.0695@0.7556317 131.0695 0.756 UNK_131.0747@3.650703 131.0747 3.651 UNK_131.0946@1.6152595 131.0946 1.615 UNK_1311.5939@22.527826 1311.5939 22.528 UNK_1316.5729@22.849047 1316.5729 22.849 UNK_132.0247@1.0304347 132.0247 1.03 UNK_1323.8479@23.047335 1323.8479 23.047 UNK_1326.8597@23.305151 1326.8597 23.305 UNK_133.0647@2.4198334 133.0647 2.42 UNK_133.1094@0.65233344 133.1094 0.652 UNK_1336.8748@22.975975 1336.8748 22.976 UNK_1336.8905@23.333952 1336.8905 23.334 UNK_1338.6497@21.874798 1338.6497 21.875 UNK_1338.8962@22.98375 1338.8962 22.984 UNK_134.0941@3.7860122 134.0941 3.786 UNK_1342.8604@23.006765 1342.8604 23.007 UNK_135.0545@1.5714073 135.0545 1.571 UNK_135.0673@1.322532 135.0673 1.323 UNK_1352.8846@22.56571 1352.8846 22.566 UNK_1352.8855@22.861515 1352.8855 22.862 UNK_1354.8021@22.534082 1354.8021 22.534 UNK_1358.6082@22.413618 1358.6082 22.414 UNK_136.0387@1.5889126 136.0387 1.589 UNK_136.039@1.0590001 136.039 1.059 UNK_1366.8894@23.06989 1366.8894 23.07 UNK_137.0488@5.3982453 137.0488 5.398 UNK_137.084@2.5904446 137.084 2.59 UNK_1370.8875@23.29738 1370.8875 23.297 UNK_138.047@4.838534 138.047 4.839 UNK_138.0543@5.3726845 138.0543 5.373 UNK_1381.8828@22.571175 1381.8828 22.571 UNK_1381.8866@22.88137 1381.8866 22.881 UNK_1386.8817@22.997934 1386.8817 22.998 UNK_1390.6857@22.070276 1390.6857 22.07 UNK_1394.908@23.20329 1394.908 23.203 UNK_1394.916@23.108253 1394.916 23.108 UNK_1396.9323@23.051025 1396.9323 23.051 UNK_1398.5295@7.0090923 1398.5295 7.009 UNK_140.0816@4.095983 140.0816 4.096 UNK_140.0944@3.4884212 140.0944 3.488 UNK_141.1151@1.1010997 141.1151 1.101 UNK_1410.9009@22.662132 1410.9009 22.662 UNK_1410.9056@22.95602 1410.9056 22.956 UNK_1414.898@22.66166 1414.898 22.662 UNK_1414.9171@23.29015 1414.9171 23.29 UNK_142.0253@7.0361376 142.0253 7.036 UNK_142.059@2.5685818 142.059 2.569 UNK_142.1101@3.0757408 142.1101 3.076 UNK_1424.9346@23.176735 1424.9346 23.177 UNK_1424.9468@22.901264 1424.9468 22.901 UNK_143.0724@3.6524005 143.0724 3.652 UNK_143.0947@1.226331 143.0947 1.226 UNK_1430.9098@23.005917 1430.9098 23.006 UNK_1439.9326@22.919804 1439.9326 22.92 UNK_1446.517@22.52891 1446.517 22.529 UNK_145.0527@3.6521027 145.0527 3.652 UNK_145.0737@1.8480412 145.0737 1.848 UNK_145.1087@0.6992309 145.1087 0.699 UNK_145.1102@3.2144558 145.1102 3.214 UNK_145.1565@0.7405002 145.1565 0.741 UNK_1452.95@23.141226 1452.95 23.141 UNK_1454.9749@23.117977 1454.9749 23.118 UNK_1455.9808@23.11878 1455.9808 23.119 UNK_1456.8973@22.574486 1456.8973 22.574 UNK_1456.8987@22.83643 1456.8987 22.836 UNK_1458.9438@23.284212 1458.9438 23.284 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24.983 UNK_197.0758@6.4600234 197.0758 6.46 UNK_197.9319@0.54933345 197.9319 0.549 UNK_1970.9246@24.823238 1970.9246 24.823 UNK_1972.9117@12.0828495 1972.9117 12.083 UNK_1976.9392@24.81845 1976.9392 24.818 UNK_1976.9445@24.207644 1976.9445 24.208 UNK_1976.9469@24.329254 1976.9469 24.329 UNK_1976.9603@24.442278 1976.9603 24.442 UNK_198.0507@4.13781 198.0507 4.138 UNK_198.0868@7.354094 198.0868 7.354 UNK_198.087@10.028738 198.087 10.029 UNK_198.1016@2.7028291 198.1016 2.703 UNK_198.1246@9.673614 198.1246 9.674 UNK_1980.9686@24.198282 1980.9686 24.198 UNK_1986.9742@24.201962 1986.9742 24.202 UNK_199.085@5.231472 199.085 5.231 UNK_199.1227@1.4333324 199.1227 1.433 UNK_199.1931@18.68626 199.1931 18.686 UNK_1992.9921@24.20438 1992.9921 24.204 UNK_200.0679@3.8661976 200.0679 3.866 UNK_201.0368@5.9449544 201.0368 5.945 UNK_201.0406@4.759155 201.0406 4.759 UNK_201.077@5.5857434 201.077 5.586 UNK_201.0789@6.2030587 201.0789 6.203 UNK_201.1003@3.9287355 201.1003 3.929 UNK_201.1707@1.304052 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262.1925 13.237 UNK_263.0792@8.375491 263.0792 8.375 UNK_263.1889@7.004513 263.1889 7.005 UNK_264.1043@0.6828335 264.1043 0.683 UNK_264.1111@5.1793675 264.1111 5.179 UNK_265.1637@22.857252 265.1637 22.857 UNK_265.1646@15.836156 265.1646 15.836 UNK_265.2@20.26372 265.2 20.264 UNK_266.1131@6.3025455 266.1131 6.303 UNK_266.1203@5.5913234 266.1203 5.591 UNK_266.1334@5.531118 266.1334 5.531 UNK_266.1558@22.449749 266.1558 22.45 UNK_266.165@20.722132 266.165 20.722 UNK_267.0952@1.7879034 267.0952 1.788 UNK_267.0967@1.5192846 267.0967 1.519 UNK_267.0969@1.9853793 267.0969 1.985 UNK_267.1338@3.9280803 267.1338 3.928 UNK_267.1482@5.358022 267.1482 5.358 UNK_267.1826@7.994976 267.1826 7.995 UNK_268.0814@1.7163459 268.0814 1.716 UNK_268.1279@6.897513 268.1279 6.898 UNK_268.1519@1.2889996 268.1519 1.289 UNK_268.2014@20.720003 268.2014 20.72 UNK_269.1979@8.27443 269.1979 8.274 UNK_270.0233@2.8894897 270.0233 2.889 UNK_270.1802@17.152468 270.1802 17.152 UNK_270.2666@17.556444 270.2666 17.556 UNK_271.2508@17.2517 271.2508 17.252 UNK_272.1025@17.047235 272.1025 17.047 UNK_272.1596@10.751753 272.1596 10.752 UNK_273.2671@17.097773 273.2671 17.098 UNK_274.065@2.1066463 274.065 2.107 UNK_274.1036@4.705327 274.1036 4.705 UNK_274.1399@6.8853946 274.1399 6.885 UNK_275.1109@0.7142002 275.1109 0.714 UNK_275.1363@1.7331855 275.1363 1.733 UNK_276.0551@0.75716686 276.0551 0.757 UNK_276.1349@15.768249 276.1349 15.768 UNK_277.0575@1.2086662 277.0575 1.209 UNK_277.1639@13.924312 277.1639 13.924 UNK_277.2037@10.275452 277.2037 10.275 UNK_277.2359@22.500078 277.2359 22.5 UNK_278.0872@16.390266 278.0872 16.39 UNK_278.0927@2.4090474 278.0927 2.409 UNK_278.1134@8.207787 278.1134 8.208 UNK_278.1524@20.83459 278.1524 20.835 UNK_278.1629@7.9777894 278.1629 7.978 UNK_278.2352@1.6969959 278.2352 1.697 UNK_279.1208@2.7830968 279.1208 2.783 UNK_279.1316@1.0563333 279.1316 1.056 UNK_279.1784@17.955019 279.1784 17.955 UNK_279.2156@21.486012 279.2156 21.486 UNK_280.17@22.664059 280.17 22.664 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22.236 UNK_375.1885@3.906183 375.1885 3.906 UNK_375.2526@17.324478 375.2526 17.324 UNK_375.3074@22.625996 375.3074 22.626 UNK_376.2015@21.2249 376.2015 21.225 UNK_376.2594@22.469807 376.2594 22.47 UNK_378.0631@12.734438 378.0631 12.734 UNK_378.1446@15.242361 378.1446 15.242 UNK_378.1864@6.5927315 378.1864 6.593 UNK_378.1868@6.42409 378.1868 6.424 UNK_378.2756@22.705336 378.2756 22.705 UNK_378.2768@22.707546 378.2768 22.708 UNK_378.2804@22.974731 378.2804 22.975 UNK_379.106@1.727315 379.106 1.727 UNK_379.202@22.953135 379.202 22.953 UNK_379.3016@22.61598 379.3016 22.616 UNK_380.1431@21.086233 380.1431 21.086 UNK_380.1523@22.798132 380.1523 22.798 UNK_380.1977@22.68873 380.1977 22.689 UNK_380.2394@22.387455 380.2394 22.387 UNK_380.2617@17.736898 380.2617 17.737 UNK_380.2914@22.936321 380.2914 22.936 UNK_380.2919@22.927235 380.2919 22.927 UNK_381.2708@22.586527 381.2708 22.587 UNK_382.1403@20.504162 382.1403 20.504 UNK_382.1409@21.124004 382.1409 21.124 UNK_382.1602@22.290712 382.1602 22.291 UNK_382.2709@22.472282 382.2709 22.472 UNK_382.304@22.895952 382.304 22.896 UNK_383.1829@22.336517 383.1829 22.337 UNK_384.0676@2.5310614 384.0676 2.531 UNK_384.124@1.540564 384.124 1.541 UNK_384.1372@18.561085 384.1372 18.561 UNK_384.1542@22.20591 384.1542 22.206 UNK_384.1687@0.7068891 384.1687 0.707 UNK_384.1691@0.81294465 384.1691 0.813 UNK_384.1693@0.7981113 384.1693 0.798 UNK_384.1928@13.842112 384.1928 13.842 UNK_384.2236@22.861624 384.2236 22.862 UNK_384.2736@22.569952 384.2736 22.57 UNK_384.2851@22.349995 384.2851 22.35 UNK_384.285@22.340063 384.285 22.34 UNK_386.1732@16.48041 386.1732 16.48 UNK_386.1757@22.58033 386.1757 22.58 UNK_386.229@18.42113 386.229 18.421 UNK_386.2462@22.631079 386.2462 22.631 UNK_387.1851@19.01461 387.1851 19.015 UNK_387.2468@7.9593554 387.2468 7.959 UNK_387.3454@23.434938 387.3454 23.435 UNK_388.1922@22.925035 388.1922 22.925 UNK_388.2447@15.426955 388.2447 15.427 UNK_389.2866@21.925467 389.2866 21.925 UNK_390.0647@13.181952 390.0647 13.182 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UNK_398.138@0.7843335 398.138 0.784 UNK_398.2441@21.44017 398.2441 21.44 UNK_398.2646@21.929043 398.2646 21.929 UNK_398.3005@22.526604 398.3005 22.527 UNK_398.3012@22.592415 398.3012 22.592 UNK_399.1615@19.730309 399.1615 19.73 UNK_399.1626@0.8035 399.1626 0.804 UNK_399.3341@21.485718 399.3341 21.486 UNK_399.3691@21.827854 399.3691 21.828 UNK_400.1987@2.4841533 400.1987 2.484 UNK_400.2806@21.569227 400.2806 21.569 UNK_401.35@21.281252 401.35 21.281 UNK_402.2789@22.676394 402.2789 22.676 UNK_402.2796@22.669886 402.2796 22.67 UNK_403.1413@3.794983 403.1413 3.795 UNK_403.1957@14.084254 403.1957 14.084 UNK_403.1999@16.478931 403.1999 16.479 UNK_404.1984@1.1706952 404.1984 1.171 UNK_404.1985@9.101429 404.1985 9.101 UNK_404.2562@21.678444 404.2562 21.678 UNK_404.2898@22.680714 404.2898 22.681 UNK_404.4121@21.945356 404.4121 21.945 UNK_405.3203@22.791407 405.3203 22.791 UNK_406.2936@17.298584 406.2936 17.299 UNK_406.3105@23.356804 406.3105 23.357 UNK_406.3107@23.574041 406.3107 23.574 UNK_406.319@24.620913 406.319 24.621 UNK_407.3016@22.840754 407.3016 22.841 UNK_407.302@22.818693 407.302 22.819 UNK_407.3273@22.88144 407.3273 22.881 UNK_408.1107@22.624561 408.1107 22.625 UNK_408.1534@22.44427 408.1534 22.444 UNK_408.1557@16.839993 408.1557 16.84 UNK_408.1557@17.495726 408.1557 17.496 UNK_408.1581@18.027832 408.1581 18.028 UNK_408.1607@18.304869 408.1607 18.305 UNK_408.1692@19.002018 408.1692 19.002 UNK_408.2583@21.995707 408.2583 21.996 UNK_408.2831@21.778482 408.2831 21.778 UNK_408.3194@23.070026 408.3194 23.07 UNK_408.3204@23.25221 408.3204 23.252 UNK_410.0897@12.650616 410.0897 12.651 UNK_410.2983@22.86532 410.2983 22.865 UNK_411.1484@20.65939 411.1484 20.659 UNK_411.4071@22.019163 411.4071 22.019 UNK_412.2051@14.524263 412.2051 14.524 UNK_412.2092@0.8941579 412.2092 0.894 UNK_412.2102@0.73405576 412.2102 0.734 UNK_412.2103@0.77694476 412.2103 0.777 UNK_412.2597@23.098871 412.2597 23.099 UNK_412.2774@22.631868 412.2774 22.632 UNK_412.2802@22.581863 412.2802 22.582 UNK_412.3164@22.780422 412.3164 22.78 UNK_412.3168@22.811024 412.3168 22.811 UNK_413.2243@19.177265 413.2243 19.177 UNK_414.2059@17.580494 414.2059 17.58 UNK_414.205@18.434584 414.205 18.435 UNK_414.2469@8.767673 414.2469 8.768 UNK_414.2572@20.636194 414.2572 20.636 UNK_414.2746@21.775816 414.2746 21.776 UNK_414.2964@22.1044 414.2964 22.104 UNK_415.2148@19.113949 415.2148 19.114 UNK_415.2192@15.61629 415.2192 15.616 UNK_415.358@24.060106 415.358 24.06 UNK_416.1485@22.712687 416.1485 22.713 UNK_416.1963@22.727478 416.1963 22.727 UNK_416.2912@23.166851 416.2912 23.167 UNK_416.3643@22.910942 416.3643 22.911 UNK_417.2153@16.47967 417.2153 16.48 UNK_417.2417@1.5308684 417.2417 1.531 UNK_417.2417@1.5406073 417.2417 1.541 UNK_418.0513@12.735882 418.0513 12.736 UNK_418.2098@22.898699 418.2098 22.899 UNK_418.2705@22.124676 418.2705 22.125 UNK_419.1793@1.3551811 419.1793 1.355 UNK_419.2602@19.950699 419.2602 19.951 UNK_420.2259@21.440557 420.2259 21.441 UNK_420.2892@22.73282 420.2892 22.733 UNK_420.3095@17.316063 420.3095 17.316 UNK_420.3208@23.423695 420.3208 23.424 UNK_420.3277@22.173664 420.3277 22.174 UNK_422.1658@22.705547 422.1658 22.706 UNK_422.2122@7.4407997 422.2122 7.441 UNK_422.2131@7.3455243 422.2131 7.346 UNK_422.2427@23.177423 422.2427 23.177 UNK_422.3055@22.95817 422.3055 22.958 UNK_422.3133@23.082407 422.3133 23.082 UNK_422.3175@23.210386 422.3175 23.21 UNK_422.3184@23.291275 422.3184 23.291 UNK_422.3197@23.24026 422.3197 23.24 UNK_422.3344@23.844452 422.3344 23.844 UNK_423.0883@1.2324994 423.0883 1.232 UNK_423.2057@4.687426 423.2057 4.687 UNK_423.2764@22.818172 423.2764 22.818 UNK_423.2861@22.396149 423.2861 22.396 UNK_423.335@21.192083 423.335 21.192 UNK_424.1309@13.062228 424.1309 13.062 UNK_424.1313@16.856081 424.1313 16.856 UNK_424.1315@17.51094 424.1315 17.511 UNK_424.1338@17.655106 424.1338 17.655 UNK_424.1442@19.002806 424.1442 19.003 UNK_424.1525@18.031527 424.1525 18.032 UNK_424.1545@16.667027 424.1545 16.667 UNK_424.2092@21.844574 424.2092 21.845 UNK_424.2797@22.470598 424.2797 22.471 UNK_424.3142@22.829155 424.3142 22.829 UNK_424.3295@23.586922 424.3295 23.587 UNK_424.3313@23.613478 424.3313 23.613 UNK_424.3496@23.491915 424.3496 23.492 UNK_425.0755@1.1965787 425.0755 1.197 UNK_425.2884@22.403843 425.2884 22.404 UNK_425.35@21.581507 425.35 21.582 UNK_426.1242@19.050625 426.1242 19.051 UNK_426.191@6.5234733 426.191 6.523 UNK_426.2123@2.5529764 426.2123 2.553 UNK_426.2422@22.335108 426.2422 22.335 UNK_426.2432@22.243858 426.2432 22.244 UNK_426.2458@22.41124 426.2458 22.411 UNK_426.273@23.507948 426.273 23.508 UNK_426.2948@22.491425 426.2948 22.491 UNK_426.3319@23.016005 426.3319 23.016 UNK_426.3402@23.363886 426.3402 23.364 UNK_428.1522@19.85738 428.1522 19.857 UNK_428.155@22.817656 428.155 22.818 UNK_428.2325@23.113214 428.2325 23.113 UNK_428.2508@22.309446 428.2508 22.309 UNK_428.2672@22.43136 428.2672 22.431 UNK_428.3075@22.347109 428.3075 22.347 UNK_429.3049@22.41764 429.3049 22.418 UNK_429.3776@24.53109 429.3776 24.531 UNK_429.3814@21.804716 429.3814 21.805 UNK_430.1641@22.84721 430.1641 22.847 UNK_430.2415@21.692707 430.2415 21.693 UNK_430.2517@18.637926 430.2517 18.638 UNK_431.229@1.5402161 431.229 1.54 UNK_431.2307@16.479671 431.2307 16.48 UNK_431.2316@17.475855 431.2316 17.476 UNK_431.2316@18.44955 431.2316 18.45 UNK_431.2481@15.15891 431.2481 15.159 UNK_431.2729@8.767038 431.2729 8.767 UNK_431.3395@22.940819 431.3395 22.941 UNK_432.2569@19.07347 432.2569 19.073 UNK_432.3491@22.745403 432.3491 22.745 UNK_433.1846@8.538971 433.1846 8.539 UNK_433.239@18.046103 433.239 18.046 UNK_433.3202@22.767199 433.3202 22.767 UNK_434.1651@22.581486 434.1651 22.581 UNK_434.2071@20.4739 434.2071 20.474 UNK_434.2083@21.200735 434.2083 21.201 UNK_434.2853@22.504469 434.2853 22.504 UNK_434.3038@22.730537 434.3038 22.731 UNK_434.3236@17.315563 434.3236 17.316 UNK_434.3398@23.576557 434.3398 23.577 UNK_434.3415@24.088373 434.3415 24.088 UNK_435.1408@1.1976671 435.1408 1.198 UNK_435.3164@22.423285 435.3164 22.423 UNK_435.3359@23.081173 435.3359 23.081 UNK_436.1277@1.4401255 436.1277 1.44 UNK_436.1297@1.3212779 436.1297 1.321 UNK_436.1822@22.845778 436.1822 22.846 UNK_436.1868@19.284222 436.1868 19.284 UNK_436.1873@18.755817 436.1873 18.756 UNK_436.1874@17.579365 436.1874 17.579 UNK_436.1887@19.695225 436.1887 19.695 UNK_436.2285@8.767281 436.2285 8.767 UNK_436.2911@22.225246 436.2911 22.225 UNK_436.3114@22.536335 436.3114 22.536 UNK_436.3183@22.91582 436.3183 22.916 UNK_436.3198@23.333176 436.3198 23.333 UNK_436.3491@23.458399 436.3491 23.458 UNK_436.3498@24.039255 436.3498 24.039 UNK_437.2933@22.480555 437.2933 22.481 UNK_438.2669@21.990585 438.2669 21.991 UNK_438.2943@22.762053 438.2943 22.762 UNK_438.3092@21.976444 438.3092 21.976 UNK_438.3292@22.975332 438.3292 22.975 UNK_438.3313@22.820646 438.3313 22.821 UNK_440.2007@22.724888 440.2007 22.725 UNK_440.2174@22.73632 440.2174 22.736 UNK_440.2912@23.410149 440.2912 23.41 UNK_440.3252@23.073345 440.3252 23.073 UNK_440.3254@23.206032 440.3254 23.206 UNK_440.3462@23.09997 440.3462 23.1 UNK_441.044@1.1960558 441.044 1.196 UNK_441.2101@21.675228 441.2101 21.675 UNK_442.2039@22.28972 442.2039 22.29 UNK_442.2594@22.925688 442.2594 22.926 UNK_442.2909@21.981964 442.2909 21.982 UNK_442.3269@22.558247 442.3269 22.558 UNK_442.3271@22.559631 442.3271 22.56 UNK_443.301@21.445906 443.301 21.446 UNK_444.1752@1.8244488 444.1752 1.824 UNK_444.3051@21.673994 444.3051 21.674 UNK_444.3223@19.480127 444.3223 19.48 UNK_444.3308@22.709196 444.3308 22.709 UNK_445.2349@22.83567 445.2349 22.836 UNK_445.2437@16.479757 445.2437 16.48 UNK_445.2468@18.435232 445.2468 18.435 UNK_445.3503@23.173641 445.3503 23.174 UNK_446.0499@12.73727 446.0499 12.737 UNK_446.1257@3.6531458 446.1257 3.653 UNK_446.1983@1.5340439 446.1983 1.534 UNK_446.2856@17.174835 446.2856 17.175 UNK_446.2868@17.215193 446.2868 17.215 UNK_446.3481@22.488329 446.3481 22.488 UNK_447.2035@1.5387812 447.2035 1.539 UNK_447.2039@1.5363028 447.2039 1.536 UNK_447.2907@21.54472 447.2907 21.545 UNK_448.2058@1.4883626 448.2058 1.488 UNK_448.2802@21.736475 448.2802 21.736 UNK_448.2849@22.935707 448.2849 22.936 UNK_448.3414@17.34203 448.3414 17.342 UNK_448.351@22.800875 448.351 22.801 UNK_448.3533@23.799782 448.3533 23.8 UNK_448.3563@22.658285 448.3563 22.658 UNK_448.3565@24.287294 448.3565 24.287 UNK_449.3501@23.112576 449.3501 23.113 UNK_450.208@8.669559 450.208 8.67 UNK_450.3075@22.395422 450.3075 22.395 UNK_450.3685@24.447573 450.3685 24.448 UNK_451.2732@21.872005 451.2732 21.872 UNK_452.161@18.600931 452.161 18.601 UNK_452.1651@1.4414734 452.1651 1.441 UNK_452.1658@18.750826 452.1658 18.751 UNK_452.1735@19.286795 452.1735 19.287 UNK_452.1844@18.930273 452.1844 18.93 UNK_452.186@18.201115 452.186 18.201 UNK_452.2958@22.450903 452.2958 22.451 UNK_452.2993@22.594084 452.2993 22.594 UNK_452.3108@21.857016 452.3108 21.857 UNK_452.3237@22.532242 452.3237 22.532 UNK_452.3268@23.77756 452.3268 23.778 UNK_453.1752@2.1268885 453.1752 2.127 UNK_453.2864@22.24729 453.2864 22.247 UNK_454.1552@20.633678 454.1552 20.634 UNK_454.1572@5.8322387 454.1572 5.832 UNK_454.1655@22.673601 454.1655 22.674 UNK_454.3019@22.451355 454.3019 22.451 UNK_454.3029@22.063343 454.3029 22.063 UNK_454.3062@22.405722 454.3062 22.406 UNK_454.3084@22.611822 454.3084 22.612 UNK_454.327@22.839302 454.327 22.839 UNK_454.3298@22.73744 454.3298 22.737 UNK_454.3373@22.942211 454.3373 22.942 UNK_455.1172@12.895305 455.1172 12.895 UNK_455.1184@11.593456 455.1184 11.593 UNK_455.3356@23.001514 455.3356 23.002 UNK_456.1818@22.922981 456.1818 22.923 UNK_456.1831@1.6208992 456.1831 1.621 UNK_456.2834@22.517412 456.2834 22.517 UNK_456.2848@22.57791 456.2848 22.578 UNK_456.3177@22.647514 456.3177 22.648 UNK_456.3282@22.799946 456.3282 22.8 UNK_456.3389@22.79721 456.3389 22.797 UNK_456.3426@23.82317 456.3426 23.823 UNK_457.2213@2.4798222 457.2213 2.48 UNK_457.3153@21.471722 457.3153 21.472 UNK_458.1655@22.527626 458.1655 22.528 UNK_458.1963@23.176437 458.1963 23.176 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UNK_462.3711@24.767 462.3711 24.767 UNK_463.3652@23.208899 463.3652 23.209 UNK_464.2131@23.17726 464.2131 23.177 UNK_464.3292@22.457619 464.3292 22.458 UNK_464.3634@23.22886 464.3634 23.229 UNK_464.3801@23.0106 464.3801 23.011 UNK_464.3836@24.710932 464.3836 24.711 UNK_465.2264@17.314905 465.2264 17.315 UNK_465.5274@22.452297 465.5274 22.452 UNK_466.0951@23.492273 466.0951 23.492 UNK_466.1985@22.725407 466.1985 22.725 UNK_466.2009@22.500809 466.2009 22.501 UNK_466.2013@22.48427 466.2013 22.484 UNK_466.2067@0.7216669 466.2067 0.722 UNK_466.2394@8.150077 466.2394 8.15 UNK_466.2394@8.203213 466.2394 8.203 UNK_466.3021@22.437422 466.3021 22.437 UNK_466.3097@22.605654 466.3097 22.606 UNK_466.3285@22.400108 466.3285 22.4 UNK_466.3369@22.87081 466.3369 22.871 UNK_466.3433@23.384174 466.3433 23.384 UNK_466.3771@23.048918 466.3771 23.049 UNK_467.3019@21.619553 467.3019 21.62 UNK_468.0752@22.681097 468.0752 22.681 UNK_468.0944@13.062174 468.0944 13.062 UNK_468.3222@23.714254 468.3222 23.714 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UNK_524.2206@22.213818 524.2206 22.214 UNK_524.2814@10.123242 524.2814 10.123 UNK_524.366@23.023838 524.366 23.024 UNK_524.3677@22.861313 524.3677 22.861 UNK_525.2358@17.50096 525.2358 17.501 UNK_525.2902@22.235462 525.2902 22.235 UNK_526.1831@23.176954 526.1831 23.177 UNK_526.1987@21.248333 526.1987 21.248 UNK_526.3479@21.659035 526.3479 21.659 UNK_527.3354@22.655582 527.3354 22.656 UNK_528.1622@1.6665257 528.1622 1.667 UNK_528.1693@22.694107 528.1693 22.694 UNK_528.3616@22.72481 528.3616 22.725 UNK_528.3846@21.90267 528.3846 21.903 UNK_528.3997@23.070253 528.3997 23.07 UNK_529.3184@22.139454 529.3184 22.139 UNK_529.3187@22.267202 529.3187 22.267 UNK_529.3513@22.627872 529.3513 22.628 UNK_529.3513@22.78485 529.3513 22.785 UNK_529.445@24.52502 529.445 24.525 UNK_529.4467@23.530966 529.4467 23.531 UNK_530.1854@22.930971 530.1854 22.931 UNK_530.2537@22.596584 530.2537 22.597 UNK_530.2551@22.737293 530.2551 22.737 UNK_530.344@22.070248 530.344 22.07 UNK_530.3778@22.566736 530.3778 22.567 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23.936 UNK_997.4794@24.991615 997.4794 24.992 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2911 21.734 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.079 0.899 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0785 0.564 6287 VITAMIN B12 (CAS# 68-19-9); (M+2H)+2 1354.5598 7.005 118701016 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 1354.5677 7.011 118701016 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0329 1.165 1188 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1121 3.931 449093