metabolite_name S00015175 S00015176 S00015177 S00015178 S00015179 S00015180 S00015181 S00015182 S00015183 S00015184 S00015185 S00015186 S00015187 S00015188 S00015189 S00015190 S00015191 S00015192 S00015193 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 8040 4757 1663 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 7219 8975 8012 27503 16611 12968 12881 2812 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 59939 29619 56491 2216 2414 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 8503 5816 3805 4542 7176 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 7860 3193 11247 20814 6664 7789 5539 2783 5552 1856 2570 1134 24996 1798 1568 1440 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 2196 1316 4383 2303 1374 4629 4538 5222 3231 3572 8305 2564 5759 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 34685 29933 13912 81058 10754 45547 22770 33810 74113 85051 86276 59260 72096 145574 58229 58555 120036 18951 17529 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 1267324 850614 1049602 2759034 1308223 1680866 1109618 923937 1022914 621106 984739 1182576 1057410 729979 918615 712917 985275 799190 701659 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 2124 10126 5747 1689 1739 1780 3029 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 27348 19122 17908 114961 24091 47910 19306 24511 23248 6968 25357 18308 11385 8912 13363 9124 42049 14072 10462 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 82130 37976 70318 417183 117191 200656 34076 42734 41208 14706 46790 93251 52942 34025 72736 33983 36223 52817 24133 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- 1937 5982 2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)- 3912 14146 12959 2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)- 2677 3419 2470 2723 2260 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 43046 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 30499 177963 108006 443275 39340 293147 375154 57946 247898 618128 260782 184710 31153 11925 33606 11131 59009 96510 40474 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 26351 59920 37719 71546 51530 47517 51194 47981 70095 75843 37284 20193 43146 42689 21206 41990 12687 42501 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 26481 25517 14410 22187 1414 30464 18231 33536 30447 32480 17220 34250 112603 34313 40342 36875 41151 12374 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 32110 36132 41650 21635 53024 79987 35667 9736 51846 6302 10139 46719 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 4512 2978 4307 7376 1514 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 2360 7152 5403 1608 1688 6042 3592 1516 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 1042 10860 10576 8328 4115 2322 11682 7005 7512 1883 24261 9845 2398 7645 9204 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- 60761 22969 28262 337690 98683 88439 27027 97657 42135 14193 55410 25705 17117 2982 23812 4821 28190 45298 6276 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 219801 94406 110080 374041 221292 220543 245380 195845 243669 402737 157225 156886 130078 61374 191466 135000 164849 277787 119209 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 30438 27794 16469 28839 94685 72876 31408 63780 44168 88622 126167 20009 94992 238284 115679 37334 103836 289191 22661 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 16251 36410 9443 33505 8414 28411 32535 18547 11025 37015 30134 23990 15170 42677 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 3610 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- 20365 26040 45619 15706 15508 41994 26302 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 26518 25589 14410 22187 17914 32093 18166 35992 30344 32549 17220 34250 112617 34183 40342 36875 43383 12471 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 10828 7857 6434 12870 10095 16098 9387 25040 20575 13692 12132 8796 12428 11329 8704 10833 10121 12867 7573 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- 9574 40862 17684 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 2186 5214 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 1219 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 1993 2159 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 6363 5361 2836 10925 15955 15043 41742 23296 20903 21301 68579 48967 5591 7146 9511 32230 41567 15547 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 6363 5361 4048 10925 15955 15043 41742 23296 20903 21301 68579 48967 5591 7146 9511 32230 41567 15547 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 13799 26891 26334 18493 11844 28139 28928 30457 42708 27136 25218 27914 43692 34192 35760 24014 41056 31845 26298 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 13823 12811 14976 13724 14852 17363 19782 16093 19341 16633 12982 15577 16002 14113 13322 12500 12340 18836 12502 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 213410 196722 152467 252661 270616 302517 116581 176312 107283 116683 455391 283453 363204 296004 213811 186405 236265 350398 158155 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 3347 11031 4011 13792 15194 21087 23537 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 17123 17950 12206 27456 23634 29396 23975 26657 25287 35350 17064 17508 14101 15836 22044 18578 25366 48920 14308 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 106952 110995 74241 178420 145344 188208 154760 165239 165917 225931 105375 117367 87779 93572 133460 117069 164475 313390 80937 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 471406 165556 238159 544449 533171 380724 225013 214646 73247 225624 329302 476284 295080 224499 628242 537589 199550 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 30732 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 1205 2771 1645 1732 1960 12133 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 1471540 1672595 895596 1001191 1173546 1110190 577374 1081264 1641753 1030290 1133549 1284408 1920198 2055688 1638221 810581 1210079 1594561 909501 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 4804 16889 10338 23956 14982 15484 33317 22345 18674 10152 8076 15042 21866 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 10828 7857 6434 12870 10095 16098 9387 25040 20575 13692 12132 8796 12428 11329 8704 10833 10121 12867 7573 7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)- 3600 ACETOACETATE (CAS# 541-50-4); (M-H)- 12536 5319 5268 1083 13721 10305 3306 6276 4038 13192 7210 9670 7937 7764 10809 5023 ADENOSINE (CAS# 58-61-7); (M+HCOO)- 262653 343011 384492 537938 430027 507995 433871 379123 500572 299954 272522 278351 249026 248182 391163 203268 132023 126123 407595 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ 3506 17368 9038 15294 6103 10873 19586 10710 8834 6527 15111 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 360707 368566 539715 745433 599931 698412 399190 559387 723864 1178755 533361 324856 535469 334205 431853 643861 181441 612596 198199 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 1201 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 26518 25589 14410 22187 17914 32093 18166 35992 30344 32549 17220 34250 112617 34183 40342 36875 43383 12471 ADP-RIBOSE (CAS# ); (M-H)- 4814 1252 7836 11339 11015 9126 8452 12714 9515 15651 6638 3679 1943 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 30438 27794 30113 28839 94430 48132 52522 63780 45736 88622 126167 20009 103586 241060 88020 37334 103836 287912 22661 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 154023 82968 165274 182478 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 26351 59920 37719 71546 51530 47517 51194 47981 70095 75843 37284 20193 43146 42689 21206 41990 12687 42501 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 41767 46808 47702 76640 48857 62578 57095 39180 47738 41427 37386 59303 87029 43575 61917 57881 41532 48152 49248 ARABITOL (CAS# 7643-75-6); (M+CL)- 4438 4507 6113 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 1227 ARACHIDONATE (CAS# 506-32-1); (M-H)- 2394956 1916185 1282041 2235243 1312577 1831725 734560 449461 659568 415508 1691733 1798024 1473148 1598542 2108420 1656392 746697 822715 1145379 ASPARAGINE (CAS# 70-47-3); (M-H)- 9574 40862 17684 ASPARTATE (CAS# 56-84-8); (M-H)- 1469 6744 4831 2844 4229 2129 2863 AZELAIC ACID (CAS# 123-99-9); (M-H)- 113958 133633 86081 112471 113523 242586 193917 269624 341964 217681 204599 115547 182632 86850 89524 124686 116597 169560 77738 BETA-ALANINE (CAS# 107-95-9); (M-H)- 6087 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- 2014 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 1493995 1207279 2168897 981634 1308907 1347703 818575 1001653 631922 612263 1509671 1652560 1642869 221360 1231241 1312360 1775850 1645902 2215852 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] 190114 151481 327924 138500 159735 177751 96662 124237 232384 227890 309217 161498 190854 43906 286426 58075 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 5506705 7045535 4578939 5782764 3492137 4314316 7585903 9845439 7176013 5990399 8203398 8562291 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 92721 121751 166911 39143 BIOTIN (CAS# 58-85-5); (2M-H)- 1950 BIOTIN (CAS# 58-85-5); (M-H)- 2525 1534 2547 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 3628 35636 2826 3434 19150 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 3212 1201 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 4632 2008 1804 3052 3019 1159 1644 4580 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- 6368 1662 CATECHOL (CAS# 120-80-9); (M-H)- 1297 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 5506705 7045535 4578939 5779509 3492137 4314316 7585903 9845439 7176013 5990399 8203398 8562291 CHOLATE (CAS# 81-25-4); (2M-H)- 13385 2949 325496 10537 4763 CHOLATE (CAS# 81-25-4); (M+CL)- 8928 3011 2071 4287 43530 1537 8163 4765 CHOLATE (CAS# 81-25-4); (M-H)- 39818 101230 144808 153435 552640 144319 128686 35629 213235 2710479 149971 25186 508498 48544 102437 124406 12545 327189 24230 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- 9133 4318 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 1928 1319 4073 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 13209 2738 3652 45185 4433 23830 2652 1935 2294 6272 5116 4977 5092 3486 1828 1688 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 317675 237112 205622 632281 228691 390973 162949 79481 77092 96292 145149 319865 370299 190775 356469 267566 98608 105380 125681 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 205001 215438 209163 252042 231749 246027 271281 254196 258297 283401 222225 231143 203532 216952 219664 220868 207605 241008 216554 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 3748510 4174199 4216389 4745102 4493971 4711411 5013430 4867342 4962092 5265011 4188265 4281815 3960348 3968220 4046006 4135994 3978886 4776805 4256334 CITRAMALATE (CAS# 2306-22-1); (M-H)- 1661 45884 70676 98727 CITRATE (CAS# 77-92-9); (M-H)- 135320 162551 192741 227882 381170 314765 4526 134384 217014 184554 157875 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 2193 1787 3573 2396 1346 3396 4310 5176 3228 3573 8305 2653 5725 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 34734 29933 13912 81494 10785 45568 22901 33810 74316 85128 87226 59260 72096 145574 58349 59136 120036 18946 17529 CORTISONE (CAS# 53-06-5); (M+HCOO)- 12937 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 113958 133633 86081 112479 113523 242586 193917 269624 341964 217681 206486 115547 182632 86850 89524 124686 116597 169560 77738 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 29964 58416 37781 91563 28573 32733 81815 CYSTINE (CAS# 56-89-3); (M-H)- 3191 2864 1299 2381 1348 2012 2517 CYTIDINE (CAS# 65-46-3); (M-H)- 24332 42010 65331 202490 2737 47255 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)- 3019 2479 1884 2381 3080 2263 2138 3505 1907 1018 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 1063 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 84343 D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- 39536 D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- 39536 D-GLUCOSAMINE (CAS# 3416-24-8); (M-H)- 1360 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 154023 82968 165274 182478 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 1452 27317 36073 D-LYXOSE (CAS# 1114-34-7); (M-H)- 3152 1857 3093 4625 D-ORNITHINE (CAS# 348-66-3); (M-H)- 3309 1037 1735 3582 2051 3349 1519 7812 9512 D-PSICOSE (CAS# 551-68-8); (M+CL)- 4752427 6882798 6767215 3310124 5107191 3565575 5639480 4253859 2590927 3424998 5524491 3790038 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 4752427 6882798 6767215 3310124 5107191 3565575 5639480 4253859 2590927 3424998 5524491 3790038 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 51158 88442 33513 48650 73256 66538 54905 64080 18070 36033 121302 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 10675 10964 32274 15042 32256 54445 34265 29054 20315 20312 8320 24481 35092 23829 14631 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 324542 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- 1311 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 50461 35808 25006 25202 24349 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 57071 59889 90920 76304 69776 57042 85167 166129 166300 48104 125672 84040 209911 60280 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 1472 1453 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 2026 4707 7742 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 19181 23061 7089 2125 8546 3224 48427 10370 6787 2042 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 15854 26092 17668 15293 20570 14634 12619 DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)- 7792 4273 4936 4463 9578 5092 11010 1319 3176 9677 32638 4212 DGMP (CAS# 902-04-5); (M-H)- 360707 368566 539715 80430 599931 87214 399190 65468 723864 1178755 533361 324856 74090 56397 58842 87969 33031 89881 25998 DIACETYL (CAS# 431-03-8); (M+HCOO)- 168300 90589 60577 177940 76013 110703 171455 87096 103409 220818 125129 53713 92356 88720 60842 84494 121608 91202 76029 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 1106 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 1399933 1347030 654769 1733784 847944 1221817 349765 153069 180768 181339 808015 1195519 1195576 2313792 1843984 1532502 336830 439762 476219 EDTA (CAS# 60-00-4); (M-H)- 30906 14493 1049 24837 85113 200778 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 319741 237112 205622 632281 228691 390973 162949 79481 77092 96292 145149 319865 370299 190775 356469 267566 98608 105380 125681 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 156698 205957 228838 256567 268038 251309 306311 308539 273101 317215 226492 214685 166572 180501 174067 205579 186643 248489 192147 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 4991962 6088230 6887460 7611610 7552777 7374232 8713928 8828774 8136743 9079004 6564366 6568165 4821952 5307119 5191675 5698970 5636918 7197878 5996914 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)- 1909 2095 3550 3222 2723 2282 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 41600 88386 24242 45135 14673 77817 42120 88708 55678 9569 21520 27108 61103 323519 32663 17684 48041 252119 20188 FRUCTOSE (CAS# 57-48-7); (M+CL)- 4752427 6882798 6767215 3310124 5107191 3565575 5639480 4253859 2590927 3424998 5524491 3790038 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 20741 17012 167452 11958 19146 172668 12561 19486 14178 8548 19289 200268 13057 202892 FUMARATE (CAS# 110-17-8); (2M-H)- 4352 2366 FUMARATE (CAS# 110-17-8); (M-H)- 12929 1361 68729 41858 30137 43602 80130 15140 143382 12300 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 1329 1278 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 168300 90589 60577 157394 76013 110703 171455 87096 103409 220818 125129 53713 92356 88720 60842 84494 121608 91202 76029 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- 50280 31439 20722 44587 47630 33506 11559 46303 57491 23245 21537 19430 64255 34181 53402 57736 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 41767 46808 47702 76879 48857 62578 57095 39180 47738 41427 37386 59184 87029 43575 61917 57881 41532 48152 47811 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 6772 9982 10398 16230 13767 14070 21071 20519 18184 27456 11373 11720 6616 8836 8603 10436 8511 19201 10257 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 8846 9506 10477 12616 10872 11730 16296 15644 13542 17109 10180 11406 7375 10714 9245 10874 10387 13797 10109 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 437932 522624 541952 690666 629750 654885 796639 773271 762096 900165 563051 571464 437155 494878 487795 545265 487563 742227 530227 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 135320 277103 267807 192741 52887 463032 225560 381170 314319 143862 217136 302718 213331 256495 156403 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 84343 502795 GLUCOSE (CAS# 50-99-7); (M+CL)- 4752427 6882798 6767215 3310124 5107191 3565575 5639480 4253859 2590927 3424998 5524491 3790038 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 154023 82968 165274 182478 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 1747 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 1329 1278 GLUTAMINE (CAS# 56-85-9); (M-H)- 138511 235912 71896 172810 287750 98701 156972 GLUTARATE (CAS# 110-94-1); (M-H)- 168300 90589 60577 157394 76013 110703 171455 87096 103409 220818 125129 53713 92356 88720 60842 84494 121608 91202 76029 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 1176785 1098581 848426 2478104 1291791 1997784 2029611 2128313 2747401 2980303 905506 491336 324196 1688956 1661847 2192168 1552276 5525002 749148 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 30438 27794 16469 45967 94685 47862 22405 63780 44168 88622 126167 20009 94992 238284 54149 37334 103836 289191 22661 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93965-35-6); (M-H)- 1491 3199 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 87946 67311 47093 126260 78480 123638 262121 155101 49401 23254 148578 158630 186217 206563 103398 GLYCINE (CAS# 56-40-6); (M-H)- 6134 3311 2736 4568 4713 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 9710 10305 22321 14253 31651 4928 6254 11792 53919 35946 9351 310909 13927 30177 40409 6429 23462 6076 GUANINE (CAS# 73-40-5); (M-H)- 1820 GUANOSINE (CAS# 118-00-3); (M+CL)- 1502 14525 17843 GUANOSINE (CAS# 118-00-3); (M-H)- 139015 85875 199553 232177 220386 334734 304186 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 15901 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 2548 1405 3677 1659 2862 2452 1166 2673 1859 1124 2037 2048 2777 1633 3073 HOMOVANILLATE (CAS# 306-08-1); (M-H)- 4272 4624 3842 7355 2314 9239 7169 4988 3556 4279 6014 2227 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 307259 158039 446231 142857 219444 231913 274976 310645 979624 207813 133989 518760 424603 580004 162243 176263 304041 332740 371652 HYPOTAURINE (CAS# 300-84-5); (M-H)- 2657 9250 1993 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 2981242 2318085 1478085 1928189 2211574 2446252 2309555 1816287 1254935 3045930 2601687 2025082 3476211 2312026 2092418 4204274 4913584 2518809 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] 52322 INOSINE (CAS# 58-63-9); (M+CL)- 709633 580304 777883 967010 1077176 893443 660527 589488 697388 998902 736742 1059105 1118610 815633 INOSINE (CAS# 58-63-9); (M-H)- 18300000 12800000 11700000 17000000 15000000 18100000 22600000 24400000 13800000 15600000 22300000 19600000 17300000 17900000 23200000 19300000 29000000 30500000 24200000 ISOCITRATE (CAS# 320-77-4); (M-H)- 135320 162551 192741 33589 227882 378346 314765 134384 217014 288224 157875 ISOLEUCINE (CAS# 73-32-5); (M-H)- 765926 757237 561670 798887 939193 826730 903217 960786 1012078 968183 786923 640117 814420 515627 416943 417376 1045721 1280771 834262 ITACONATE (CAS# 97-65-4); (M-H)- 1979 8051 7286 8258 2329 5550 2453 3147 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 11545 15349 15952 30010 25202 27239 44528 44687 37700 55102 16205 17134 10401 13168 14182 15276 11516 41337 13803 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 1470294 1664301 1740703 2258820 2004100 2219833 2587473 2562039 2495501 2896905 1754366 1815924 1478715 1548725 1649122 1708384 1484895 2485710 1699163 L-ARGININE (CAS# 74-79-3); (M-H)- 1483 2029 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 2502 1298 1181 4290 1791 L-HISTIDINE (CAS# 71-00-1); (M-H)- 112956 103864 108208 101206 126215 102413 115954 131751 113172 150651 113430 96496 93018 119199 79895 84979 154721 165016 137763 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- 200731 147476 L-ORNITHINE (CAS# 70-26-8); (M-H)- 3309 1037 1735 3582 2051 3349 1519 7812 9512 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 43046 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 1839 2752 1469 5780 1458 1426 1669 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 80945 104320 107536 116604 119278 122083 146870 137697 150703 161932 108580 117847 83387 97984 90893 102495 93431 129648 100446 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 162671 171089 208567 193376 214332 216175 184656 176132 123328 155635 134220 147362 166831 156617 LACTOSE (CAS# 63-42-3); (M+CL)- 5506705 7045535 4578939 5782764 3492137 4314316 7601163 9845439 7176013 5990399 8203398 8562291 LACTOSE (CAS# 63-42-3); (M-H)- 146284 80698 147814 54221 95711 134484 141112 238826 150127 286978 181263 LANTHIONINE (CAS# 3183-08-2); (M-H)- 15070 9410 22773 25219 40300 11095 6493 18753 42628 42681 20572 LEUCINE (CAS# 328-39-2); (M-H)- 765926 757237 561670 798887 939193 826730 904449 960786 1012078 968183 786923 640117 814420 515627 416943 417376 1046126 1280771 834262 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 4464 3511 4651 3962 3850 4812 6578 3528 8859 2127 9407 3973 2366 LINOLEATE (CAS# 60-33-3); (M-H)- 323046 473608 282390 367415 306637 373830 203668 105095 114613 154364 227670 385865 521145 406344 758042 642494 141513 203566 211767 LUMICHROME (CAS# 1086-80-2); (M-H)- 6638 4981 3198 10723 8837 10412 8157 10155 4347 6354 4723 4705 9452 4614 7742 5395 13299 8834 LYSINE (CAS# 56-87-1); (M-H)- 7004 5440 3227 5482 4283 5133 5221 6511 5039 4664 9699 5420 10230 7490 4058 4273 20069 26945 6890 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 107145 113142 38926 114375 22932 58935 85220 177908 163014 77629 362913 84606 197932 234592 37979 MALATE (CAS# 97-67-6); (M-H)- 104799 134912 106274 113184 122395 320045 600316 477330 237822 162373 386597 96033 406286 2366908 70516 MALEAMATE (CAS# 557-24-4); (M-H)- 3302 22983 24364 46048 8794 24208 4579 4358 8759 32099 12798 MALEIC ACID (CAS# 110-16-7); (M-H)- 12929 39845 1361 24881 71153 41858 30137 43602 80130 15140 143382 12300 MALONATE (CAS# 141-82-2); (M-H)- 20365 26040 26907 15706 15508 41113 26302 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- 20365 26040 26907 15706 15508 38457 26302 MALTOSE (CAS# 69-79-4); (M+CL)- 5506705 7045535 4578939 5782764 3492137 4314316 7601163 9845439 7176013 5990399 8203398 8562291 MALTOSE (CAS# 69-79-4); (M+HCOO)- 92721 121751 166911 39143 MANDELIC ACID (CAS# 611-71-2); (M-H)- 1292 4984 4006 2013 1931 4157 2611 2474 2232 5030 3141 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 154023 82968 165274 182478 MELIBIOSE (CAS# 585-99-9); (M+CL)- 5506705 7045535 4578939 5782764 3492137 4314316 7601163 9845439 7176013 5990399 8203398 8562291 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 92721 121751 166911 39143 METHIONINE (CAS# 63-68-3); (M-H)- 190439 95392 128784 123144 99092 77671 189507 158081 36977 111489 307036 434643 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 9365 30165 33509 10132 11936 24995 25674 10668 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 5078 1282 METHYLMALONATE (CAS# 516-05-2); (M-H)- 5732843 5140893 4939788 8456226 7908142 7840641 3912802 6115003 5654694 8461910 4139997 3188476 3022366 6232966 6661542 7526767 3674316 4008655 2852964 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 26518 25589 14410 22243 17914 32093 18166 35992 31888 32514 17220 34252 113093 34183 40342 36875 43383 12471 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 13735 11827 14787 20064 14496 18834 14104 6854 11465 9836 9819 20881 21492 8123 17705 16270 6206 8298 9683 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 1512 1190 4183 1762 1211 4686 1702 4751 4299 2190 1487 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 5198 8154 16023 11085 15334 19206 8714 21234 8743 8022 2538 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 318984 276489 133525 316424 260663 321340 323555 440598 369318 405050 222539 209772 163215 326486 202118 261072 335765 553427 157422 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 346905 176384 309528 324913 294556 402352 380367 297665 581929 375209 427271 464982 1260223 325648 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 13829 34533 20329 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 2449 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 69190 71663 104836 230542 248604 181727 235569 235107 370491 582104 64963 99057 75910 34885 89760 127681 88917 166942 81741 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 8896 14996 32529 102095 61044 71257 83499 134576 62828 109202 42822 31723 26321 13448 41962 35324 21554 58768 13515 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 2076 5149 2816 48341 78040 3573 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- 2245 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)- 3447 N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- 1008 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 5896 3034 3353 7158 3469 6677 1702 1567 1127 4656 5631 4459 5675 4298 1922 2190 2104 NAD (CAS# 53-84-9); (M-H)- 1318 5347 7911 6287 1621 1774 1852 NERVONIC ACID (CAS# 506-37-6); (M-H)- 1089 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)- 4559 NICOTINATE (CAS# 59-67-6); (M-H)- 188426 200249 24719 116113 72015 113957 214135 119968 166832 121849 110857 198472 18290 NORLEUCINE (CAS# 327-57-1); (M-H)- 765926 757237 561670 798887 939193 826730 904496 960786 1012078 968183 786923 640117 814420 515627 416943 417376 1048538 1280771 834262 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- 5911 OLEIC ACID (CAS# 112-80-1); (M-H)- 319741 237112 205622 635669 228691 390973 162949 79481 77092 96292 145149 319865 370299 192398 356469 267566 98541 105380 125681 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 300109 OROTATE (CAS# 65-86-1); (M-H)- 30965 23741 21598 27435 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 11138 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 1176785 1098641 848426 2477452 1291791 1997784 2029485 2127982 2747348 2978772 905495 491285 324196 1688870 1661782 2191635 1552276 5524992 749020 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- 1302 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 1130 PALATINOSE (CAS# 343336-76-5); (M+CL)- 5506705 7045535 4578939 5782764 3492137 4314316 7585903 9845439 7176013 5990399 8203398 8562291 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 92721 121751 166911 39143 PALMITATE (CAS# 57-10-3); (M-H)- 66102 60927 60705 118881 59164 83366 71434 37762 41763 47374 41808 71626 165243 57656 88712 74903 43291 49159 57659 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 88021 79103 116245 200577 99579 172272 92145 28511 26162 42434 61421 221217 186422 67052 172607 136460 36035 49624 72891 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 7649 17311 12559 13623 9098 7811 17361 13089 10837 16667 18331 15651 24119 7777 PANTOTHENATE (CAS# 79-83-4); (M-H)- 922366 876436 797912 2006987 1521236 1619730 408315 948450 646038 913143 2099327 1490780 1357665 1970583 2315788 1722242 1027720 2855397 978237 PARAXANTHINE (CAS# 611-59-6); (M-H)- 6113 40951 6339 21546 58652 3869 6770 18996 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 10033 7109 8833 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 219801 94406 110080 374041 221292 220543 245380 195845 243669 402737 157225 156886 130078 61374 191466 135000 164849 277787 119209 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 16769 13273 27462 14980 17792 14690 15021 20979 28447 13066 11822 13232 16045 9938 15693 21454 12128 PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)- 3842 3556 4279 6014 2227 PHENYLALANINE (CAS# 63-91-2); (M-H)- 1564082 1259468 792413 1545919 1445440 1480160 1832486 2273172 1793710 1730767 2098228 1384154 1509557 1550060 1125842 1041736 3537104 5298454 1704138 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 1045 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- 2199 1241 1464 1023 1406 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 188426 184321 117477 4899 113365 24057 71964 115354 214134 119968 166899 121930 105227 197403 PINITOL (CAS# 10284-63-6); (M+CL)- 9319 30165 33509 10132 11936 24995 25674 9164 PROPENOATE (CAS# 79-10-7); (M-H)- 12348 15834 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 5049 1462 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 1960 14498 2147 10583 7081 9111 3726 7753 25496 14035 3373 9733 12843 3364 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-[-H2O] 3638 1545 6288 1600 1453 PTERIN (CAS# 2236-60-4); (M-H)- 3021 PURINE (CAS# 120-73-0); (M-H)- 5178 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M-H)+ 2492 PYRUVATE (CAS# 127-17-3); (M-H)- 1581 26911 2420 1590 15442 1107 30063 RAFFINOSE (CAS# 512-69-6); (M+CL)- 4641987 4133995 6179594 3290383 4336999 4198510 2993036 3918948 2444839 2600561 5209540 5619207 6833458 1090432 4310602 4850405 5665990 5823715 7318365 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 141503 103845 228902 95741 115325 114276 69535 99172 56584 69497 172857 273153 298536 119592 149808 209521 209476 274881 RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)- 3610 RETINOATE (CAS# 302-79-4); (M-H)- 21056 25252 20947 15702 30091 7491 15148 13810 13054 29128 16010 30876 23195 23625 12753 15515 RIBITOL (CAS# 488-81-3); (M+CL)- 4438 4507 6113 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 1110 3007 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 9163 5118 3811 6681 7423 10286 8081 19843 9585 11760 16214 10295 11734 17841 13224 13213 20698 53210 5060 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 9182 4646 2294 5986 8038 9423 6805 17444 8014 10145 16266 9197 11323 17139 13090 11157 18881 49729 5385 RIBOSE (CAS# 50-69-1); (M+CL)- 1452 25625 33811 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 81999 56265 171656 98771 102999 159539 152940 134736 85881 112713 83268 114022 146351 131634 449974 90225 SALICYLATE (CAS# 69-72-7); (M-H)- 8836 12321 20251 19450 16579 50180 34496 45859 SEBACIC ACID (CAS# 111-20-6); (M-H)- 8547 8417 5786 10345 8752 16217 13790 11020 17586 11059 9687 7721 10647 10499 9746 8986 8430 11657 6302 SERINE (CAS# 56-45-1); (M-H)- 12845 5827 6240 4428 2992 3089 3468 3515 4456 4892 6947 7011 7434 3804 3356 8530 6231 5134 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 64411 168799 105489 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 1972 1422 STACHYOSE (CAS# 54261-98-2); (M+CL)- 1493995 1207279 2168897 981634 1308907 1347703 821463 1001653 631922 612263 1509671 1652560 1642869 221360 1231241 1312360 1775850 1645902 2215852 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- 36047 60231 26095 30180 19149 44483 60277 4608 33514 38391 52616 72804 STACHYOSE (CAS# 54261-98-2); (M-H)- 189935 151481 64040 138500 159735 177751 96662 124237 71995 85320 232384 49575 56131 27084 161498 190854 40384 286426 58075 STEARATE (CAS# 57-11-4); (M-H)- 64084 37241 32051 80553 33279 53307 40963 20703 36281 33575 25069 40720 38734 48327 44203 42483 20921 25884 29904 SUBERIC ACID (CAS# 505-48-6); (M-H)- 35190 30395 38470 27050 60320 35478 62594 88504 53992 41945 29266 43492 47500 38186 35048 39223 SUCCINATE (CAS# 110-15-6); (M-H)- 5732843 5140893 4951247 8440495 7904613 7884397 3912802 6150537 5672633 8469251 4139997 3188476 3022366 6232966 6649709 7529291 3674316 3983434 2852964 SUCROSE (CAS# 57-50-1); (M+CL)- 5506705 7045535 4578939 5782764 3492137 4314316 7585903 9845439 7176013 5990399 8203398 8562291 SUCROSE (CAS# 57-50-1); (M+HCOO)- 92721 121751 166911 39143 TAURINE (CAS# 107-35-7); (M-H)- 1097665 2004634 1362129 1183411 1532233 1661974 1559341 1950652 2058058 1923016 1680069 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 48002 33136 24356 99018 65901 35134 64961 24778 58180 29134 52340 24425 85700 72885 29235 86178 50978 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 6077 32802 6250 10294 3864 19013 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 4837 7178 4164 68822 19999 1567 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 1960 14498 2147 10583 7081 9111 3726 7753 25496 14035 3373 9733 12843 3364 THYMIDINE (CAS# 50-89-5); (M+CL)- 11209 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 15532 26248 17356 18645 31513 21721 16599 9293 24364 12794 10918 15693 3961 THYMIDINE (CAS# 50-89-5); (M-H)- 13189 16731 3691 8460 11282 13565 10849 24004 15954 11093 15177 8872 6643 12305 12970 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 324542 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 319741 237112 205622 635669 228691 390973 162949 79481 77092 96292 145149 319865 370299 192398 356469 267566 98541 105380 125681 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 44378 16585 16628 31033 79679 25267 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 90499 117174 53495 93907 111037 53607 63568 48298 118491 53374 26931 114357 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 455950 549368 604225 549874 452121 391943 410459 844273 1189360 TYROSINE (CAS# 60-18-4); (M-H)- 481200 393982 331091 259141 240338 364010 468956 438728 357060 304689 536778 447456 253855 206474 162203 708883 884250 449602 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 11547 43638 23606 12778 11239 24295 89170 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 158701 162575 164194 278724 139582 UNK_112.0161@0.7791148 78590 19639 16070 22224 65163 67001 54775 25590 66092 5857 23199 18828 23637 45211 15764 69825 UNK_114.0277@0.8164444 88948 84145 84203 86867 103435 78291 60065 111530 98740 97455 86089 88631 123314 91194 UNK_114.0289@1.0839957 19918 UNK_117.0783@0.9974174 474922 167283 241978 552163 533140 386714 230025 216620 73734 233086 333122 478218 297617 226622 641749 746904 205556 UNK_118.0271@1.3283985 5736433 5148820 4954764 8466325 7896110 7883537 3923926 6157428 5665672 8474186 4142303 3193910 3025959 6231564 6676492 7544791 3646325 4007210 2857091 UNK_118.0629@3.383511 26804 179593 109200 438810 40054 295398 371714 58970 245272 618162 255530 186291 28530 12415 34165 11655 57102 97728 37245 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25899 42833 45232 17012 UNK_952.5386@24.107693 46115 27328 28621 35530 61640 33061 40972 29066 12995 29494 34026 21656 29933 29743 18829 34235 37736 10219 UNK_953.2884@0.67842305 35275 49746 51508 65190 28175 64932 36931 21383 22969 68728 65034 64650 60191 49903 103659 73263 61939 UNK_953.5922@24.447926 146082 60792 813084 187195 258633 34144 77537 21308 19588 101873 28952 34342 1413 UNK_954.0964@22.755665 18197 18868 16104 11870 22121 14016 17951 16309 18739 17179 17258 22104 19375 22080 20301 20174 17726 20145 UNK_956.1104@23.062796 30094 UNK_956.1115@22.937298 27197 26696 29209 23653 28731 23989 24351 20517 13484 18470 25719 25047 24837 26294 25352 22057 22475 25866 UNK_956.9796@0.668233 124146 140110 105443 153877 162330 170285 177243 181772 173021 138186 170529 114795 111028 142075 153929 143951 144450 146278 110695 UNK_957.5208@24.398705 58220 38128 45628 24673 46956 60335 42340 48566 38770 25550 48187 43182 33117 28152 48001 29908 44283 38846 40454 UNK_958.1281@23.187323 20122 19867 15742 26465 18596 21763 16760 13675 13343 15823 13198 14929 17296 17080 16856 14842 13022 17881 14662 UNK_959.2959@0.6915911 22717 25156 34484 45753 50947 36297 27053 42209 37965 24448 24053 49393 18887 28220 51663 67047 32155 UNK_959.5349@24.626143 16324 10471 19077 55188 35175 36199 29848 24744 14318 10271 15705 24597 10414 12754 8513 16062 16173 12084 UNK_961.4606@24.21633 44665 31372 41503 21090 30481 31144 34733 56336 24824 25680 33713 47917 31749 49734 12028 32189 35060 55757 23021 UNK_961.5286@24.075623 18885 67599 42141 21698 12587 6393 UNK_961.5542@25.281607 20460 UNK_961.554@25.132408 30212 35562 33338 68595 55073 58450 39162 47742 30772 16807 27381 29714 26641 29862 22761 32040 37482 21058 UNK_963.5393@24.469967 164648 178423 UNK_963.5399@24.380194 246393 102157 UNK_963.5402@24.225769 39362 30267 29682 17412 28142 21889 31197 42211 37838 19397 30861 17383 21779 32457 33985 UNK_963.5404@24.389229 239694 158930 242202 90179 206020 187965 232359 235055 199002 134911 241951 246393 18995 98291 215748 142803 226349 202259 177842 UNK_965.4943@24.886225 70131 53825 80300 74966 115913 128973 65212 96770 47488 40066 64974 88368 46636 49973 98282 46856 56645 73376 48460 UNK_965.5547@24.619078 112130 77173 108397 284684 178070 230186 144864 161612 100897 64213 93198 112708 57930 51566 91292 53965 98496 97446 65269 UNK_967.2413@21.970812 26193 16825 18665 30489 45598 20971 11798 21062 18951 18769 16495 15919 25618 13876 12578 14220 19787 14848 14397 UNK_967.4764@24.216679 131963 85155 109588 50846 63031 64234 112678 145262 82259 65326 80495 147966 76079 166440 72608 98571 102993 158904 66880 UNK_967.5722@25.281607 123842 UNK_967.5726@25.131512 232058 235743 243501 448924 326298 402099 265030 298573 186930 137467 191272 195446 190044 231074 145166 179797 245918 147419 UNK_969.4915@24.39762 45120 62749 51633 77105 53692 54632 78856 50759 35985 50030 65972 48043 48913 94892 49450 44274 102576 65731 UNK_969.4929@24.463327 77866 62605 42868 63891 54588 85487 54172 54592 35301 33401 50030 65972 47794 48913 94892 40288 35341 102576 65731 UNK_969.4992@24.548191 63891 UNK_969.5834@25.832138 7914 2445 UNK_969.5934@25.692503 1383 5299 29668 UNK_971.5089@24.884281 192325 156609 210515 111088 301657 300564 185565 276928 133319 117498 166289 229025 118046 146270 285915 136958 155633 209949 130532 UNK_973.261@21.963917 25444 14704 21725 20080 23621 18541 12026 17772 17358 19063 16336 14327 7707 16974 12899 18843 15632 9594 UNK_973.2621@22.101067 24022 22291 26870 19267 24134 19936 22896 22753 14179 23468 21332 26577 23171 18828 24169 22717 22074 25975 22029 UNK_973.2626@22.18966 30780 UNK_973.303@0.72226053 71124 31929 35938 20745 39915 19464 14675 37490 52003 54775 20198 15547 22605 15117 23594 36311 103825 86604 30915 UNK_975.2119@20.445518 32898 77928 58634 28004 188081 96480 40203 57858 75105 31112 111809 108030 20107 129392 23349 UNK_975.2714@22.430298 19467 12649 15398 34739 16412 20530 13928 8717 9631 10938 15061 21048 17663 7539 8593 10681 11637 10054 UNK_975.5766@24.950613 4909 3154 3349 1437 UNK_977.285@22.434465 1950 UNK_977.2882@22.434465 1846 UNK_977.291@22.718473 7927 13547 19049 8953 11286 UNK_977.2923@22.68807 7315 15962 19060 14755 6288 11138 UNK_978.3476@22.73318 13654 18881 15966 17343 18195 11113 7567 13407 14689 21803 15815 19696 19383 9698 13080 11568 UNK_981.5068@24.482714 24005 UNK_981.514@24.327465 61628 32603 38962 34507 48116 41613 55027 42468 17922 28263 32335 22746 42460 28317 38185 31278 32201 UNK_982.3875@22.928507 17539 16346 15145 31727 17073 22400 8888 5986 4527 12313 19235 21588 11761 19855 16138 7845 8246 9320 UNK_983.5297@24.749487 91389 50424 35529 133481 70842 85864 73020 45752 51627 33004 61232 48748 21122 26650 43227 26047 73470 31102 30423 UNK_984.3695@22.729185 37598 60188 42388 45561 48428 50979 24455 14671 10186 16557 35724 49478 70900 46308 76034 70507 22398 32249 29193 UNK_985.5518@25.05038 53624 41428 57856 76878 72009 82362 48584 59247 33143 27779 50320 55514 33976 25763 48474 27651 48291 53276 34397 UNK_987.535@24.465485 78845 UNK_987.5383@24.239288 30756 140585 UNK_987.5405@24.163269 63491 34205 54175 117040 59527 77429 54709 68641 33017 24697 52515 38042 18856 18390 51154 40223 30915 UNK_987.5409@24.329575 157384 99555 113883 107023 154253 146253 102945 103616 63194 86018 110508 23268 113470 160816 95036 104125 112044 75238 UNK_988.4016@22.928501 54022 43230 41181 100301 45501 67563 23352 12219 8721 30779 55787 63631 31557 59773 44676 17867 19131 19670 UNK_989.1136@0.6419918 1360 UNK_989.5547@24.620626 136991 28045 52466 131935 60819 111333 69283 55394 26654 32296 61543 41725 53316 12051 72587 36599 47303 53048 26821 UNK_989.5566@24.53089 77289 35610 60652 78668 73792 82582 62398 78946 49211 32398 55611 61715 53412 20122 74295 36567 53100 78934 38660 UNK_990.3875@22.73077 17891 28806 18369 21764 18801 23228 11494 4523 2620 7390 14301 23463 33991 23594 38700 35497 8707 14541 13058 UNK_991.2448@22.040792 41341 12794 19910 36524 36107 30567 13178 32741 26911 17855 38811 18007 20997 8808 12354 9914 20682 13590 15941 UNK_991.5737@25.041836 310272 220993 303409 323736 343455 376643 243081 316927 172598 145650 249011 274908 143952 280435 148040 228010 249513 178093 UNK_991.574@25.19743 178228 UNK_993.4925@24.311455 38886 25977 25340 17877 49564 44092 27000 45068 18487 25451 31525 40399 26551 30911 53415 21412 24726 42939 15608 UNK_993.5794@25.05328 37917 UNK_993.5847@25.405176 26610 26393 44813 185799 60894 85538 51478 64908 20601 21836 40314 17152 14917 24832 UNK_994.4178@22.927002 24757 20561 15599 43829 16354 28579 12057 4526 11479 24567 28958 14112 26162 20371 8878 8403 8229 UNK_995.1269@0.7617487 1015 UNK_995.5078@24.797451 35590 33860 47318 134839 91206 126915 22364 45981 36857 29347 23397 51680 29590 68937 93641 33007 43256 74611 28559 UNK_996.6183@22.102186 9553 8344 9624 25059 17940 17604 5458 3764 4423 3649 8856 16742 17088 4557 8442 6156 4394 6130 5283 UNK_997.2621@22.022087 61996 15008 21819 46459 23628 24712 11740 22179 23094 18568 24153 19201 20100 10837 10904 20041 12234 14629 UNK_997.2624@22.117178 61996 20002 27082 53064 22359 24815 21539 18812 17781 22020 28314 29362 21969 19694 20538 25803 19602 23256 25127 UNK_997.2625@22.25641 28659 UNK_997.5734@24.496044 87332 27239 59527 798449 113408 181535 36489 38206 33866 64649 21541 57159 22584 33047 31349 14334 UNK_997.5747@24.650959 40503 URACIL (CAS# 66-22-8); (M-H)- 108823 127395 164031 123491 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 26672 23741 21598 27435 URATE (CAS# 69-93-2); (M-H)- 272616 308340 197846 848126 565018 1020967 438534 1646783 2445107 1881039 534390 211716 836983 505467 688178 797555 367701 1055741 175209 URIDINE (CAS# 58-96-8); (M+CL)- 1841767 1882727 1141272 2545032 1895493 1956143 1711445 2346430 1487418 2208048 2065876 1369361 1402769 1700477 1983440 1959302 2328109 2149141 1450494 URIDINE (CAS# 58-96-8); (M+HCOO)- 1399375 1666415 1200320 1341310 1250937 1159112 1571729 1470204 1383858 1005020 1393168 949059 1315809 URIDINE (CAS# 58-96-8); (M-H)- 3104802 4091630 3908384 3319172 2920940 2753869 3598926 2930209 2096539 2951324 4057543 4369314 4254200 2830237 3049219 4948840 5322620 6962940 4007898 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 125090 200540 205912 226419 171614 228190 156945 197928 300245 455193 180062 165425 249711 194379 274077 118002 290234 UROCANATE (CAS# 104-98-3); (M-H)- 62720 46263 67845 75963 72076 66253 36110 1381 81125 26641 80874 47339 2048 38579 URSODIOL (CAS# 128-13-2); (M+HCOO)- 1025 1507 1796 4350 1850 9278 1664 3100 3815 URSODIOL (CAS# 128-13-2); (M-H)- 35808 24349 VALINE (CAS# 72-18-4); (M-H)- 465286 165556 238159 546623 533806 381702 226245 214646 73247 225232 329302 476284 295080 224499 637657 738425 199550 XANTHINE (CAS# 69-89-6); (M-H)- 4047248 3456783 2333845 3830856 3405720 3839884 4171387 12000000 9837470 3377557 13900000 11000000 5457903 10600000 4201770 3361190 7618926 18400000 12400000 XANTHOSINE (CAS# 146-80-5); (M-H)- 381690 434342 407887 353968 556901 519215 359007 964383 1182974 876276 976256 707659 1177973 622718 453407 882536 1154661 2377113 500894 XANTHURENIC ACID (CAS# 59-00-7); (M-H)- 2528 1674 1561 XYLOSE (CAS# 58-86-6); (M+HCOO)- 84343 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 205001 215438 209163 252042 231749 246027 271281 254196 258297 283401 222225 231143 203532 213788 219687 220868 207605 241008 216554 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 3748510 4177743 4216389 4744496 4494528 4716687 5013430 4867342 4962092 5265011 4167005 4285866 3943405 3953014 4027561 4135994 3978886 4782959 4256657 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 198.0658 0.819 440473 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0632 4.494 47 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 158.0327 0.766 1149667 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.1104 3.259 27476 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 356.2915 22.648 5283468 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 346.2161 15.397 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.2145 15.392 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.333 22.299 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.594 25.448 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 761.5907 25.541 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3165 22.669 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- 307.0554 0.706 13945 2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)- 252.0876 2.092 65058 2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)- 141.0183 0.683 1015 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0677 0.688 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0629 3.388 853180 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 104.0477 1.756 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0583 3.565 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0267 2.401 643798 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 160.0364 1.486 71 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 551.3937 22.726 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 551.4004 22.918 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- 814.6944 27.834 44260127 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0578 3.813 9378 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.052 1.599 1662 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 224.0816 1.093 11811 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0464 7.492 12122 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- 104.0104 0.844 964 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.0583 3.555 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0733 5.701 12292 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- 132.0524 0.719 111 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 318.259 20.519 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 368.1674 15.579 12594 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.0325 4.014 135 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.0626 4.899 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.0626 4.899 70 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 167.0219 8.514 101532566 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0271 7.037 980 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0531 1.903 6723 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 251.1 2.519 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.0899 4.487 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 297.0896 4.486 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 117.0781 0.99 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 191.0585 4.27 1826 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 459.1889 3.664 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0423 1.152 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 100.0531 1.926 10953 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0733 5.701 385 7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)- 272.0445 1.569 441328 ACETOACETATE (CAS# 541-50-4); (M-H)- 102.0322 2.847 96 ADENOSINE (CAS# 58-61-7); (M+HCOO)- 267.0972 1.657 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ 347.0597 0.963 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 347.0628 0.954 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 427.0163 0.593 10238 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.0583 3.555 196 ADP-RIBOSE (CAS# ); (M-H)- 559.075 0.957 33576 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0638 1.604 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 260.0274 0.726 123912 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 104.0475 1.756 440873 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2223 22.847 5280934 ARABITOL (CAS# 7643-75-6); (M+CL)- 152.0676 0.671 94154 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 152.0673 0.731 94154 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2409 22.707 444899 ASPARAGINE (CAS# 70-47-3); (M-H)- 132.0524 0.719 6267 ASPARTATE (CAS# 56-84-8); (M-H)- 133.0371 0.65 5960 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1049 10.724 2266 BETA-ALANINE (CAS# 107-95-9); (M-H)- 89.0479 0.646 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- 240.1214 0.622 112072 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 342.1152 0.719 439186 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] 342.1137 0.838 439186 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1133 0.686 439186 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1135 0.777 439186 BIOTIN (CAS# 58-85-5); (2M-H)- 244.0875 5.887 11966127 BIOTIN (CAS# 58-85-5); (M-H)- 244.0866 6.254 11966127 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 498.1047 1.042 90657696 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 643.5007 23.252 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 643.4989 22.94 46891735 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- 144.1149 10.095 379 CATECHOL (CAS# 120-80-9); (M-H)- 110.0368 2.732 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1133 0.686 294 CHOLATE (CAS# 81-25-4); (2M-H)- 408.2875 20.35 221493 CHOLATE (CAS# 81-25-4); (M+CL)- 408.2853 20.348 221493 CHOLATE (CAS# 81-25-4); (M-H)- 408.2877 20.341 221493 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- 466.3123 23.964 65076 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 183.0651 0.624 1014 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2875 23.257 5282768 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2562 22.929 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.112 3.896 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1124 3.892 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0372 1.351 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0273 0.885 311 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 346.2161 15.395 5753 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.2145 15.392 5753 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1938 13.38 222786 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0994 10.724 15091 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 222.069 0.69 439258 CYSTINE (CAS# 56-89-3); (M-H)- 240.0219 0.637 6857538 CYTIDINE (CAS# 65-46-3); (M-H)- 243.0833 0.657 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)- 488.1119 0.577 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 488.1069 0.75 13804 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0517 0.783 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- 179.0778 0.646 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- 179.0778 0.646 439213 D-GLUCOSAMINE (CAS# 3416-24-8); (M-H)- 179.0782 0.616 439213 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 260.0274 0.726 5958 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 150.052 0.728 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0514 0.682 65550 D-ORNITHINE (CAS# 348-66-3); (M-H)- 132.0898 0.568 6262 D-PSICOSE (CAS# 551-68-8); (M+CL)- 180.0625 0.656 90008 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 180.0625 0.656 90008 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 174.015 0.801 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 174.0168 0.847 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0163 0.8 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- 251.1027 1.556 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2908 21.778 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 227.0892 0.996 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 227.0903 0.618 13711 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.0763 1.616 13712 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 228.0733 1.64 13712 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 228.0725 1.637 13712 DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)- 687.1456 3.759 444485 DGMP (CAS# 902-04-5); (M-H)- 347.0634 1.164 6994968 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0366 2.056 650 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 184.0371 0.919 85782 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2408 22.688 445580 EDTA (CAS# 60-00-4); (M-H)- 292.0918 1.159 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2562 22.929 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.3452 19.808 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.3458 19.809 115196 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)- 141.0183 0.696 1015 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0422 2.596 11756 FRUCTOSE (CAS# 57-48-7); (M+CL)- 180.0625 0.656 5984 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.0623 0.674 5984 FUMARATE (CAS# 110-17-8); (2M-H)- 116.0104 1.22 444972 FUMARATE (CAS# 110-17-8); (M-H)- 116.0116 1.266 444972 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.041 0.813 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0366 2.056 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- 250.0603 1.003 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2223 22.847 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1423 8.497 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1425 8.502 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1418 8.498 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0387 0.724 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0572 0.818 10690 GLUCOSE (CAS# 50-99-7); (M+CL)- 180.0625 0.656 5793 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 260.0274 0.726 65533 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 194.0424 0.666 94715 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.041 0.813 94715 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.0679 0.635 5961 GLUTARATE (CAS# 110-94-1); (M-H)- 132.0422 2.056 743 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.152 1.367 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0309 1.647 79014 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93965-35-6); (M-H)- 244.0716 3.348 3334922 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 172.012 0.72 2526 GLYCINE (CAS# 56-40-6); (M-H)- 75.032 0.634 750 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3084 18.867 10140 GUANINE (CAS# 73-40-5); (M-H)- 151.049 0.844 764 GUANOSINE (CAS# 118-00-3); (M+CL)- 283.0927 1.768 6802 GUANOSINE (CAS# 118-00-3); (M-H)- 283.091 1.833 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 363.0605 1 6804 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2554 22.999 10465 HOMOVANILLATE (CAS# 306-08-1); (M-H)- 182.0564 5.707 1738 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2952 22.889 5283820 HYPOTAURINE (CAS# 300-84-5); (M-H)- 109.0188 0.629 107812 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 136.0377 1.116 790 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] 295.107 1.025 441564 INOSINE (CAS# 58-63-9); (M+CL)- 268.0826 1.777 6021 INOSINE (CAS# 58-63-9); (M-H)- 268.0813 1.826 6021 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0269 0.734 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.094 1.613 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0274 1.852 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 210.1252 13.139 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1258 13.139 5281166 L-ARGININE (CAS# 74-79-3); (M-H)- 174.1116 0.62 6322 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0569 0.673 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0691 0.627 6274 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- 180.0581 0.673 89034 L-ORNITHINE (CAS# 70-26-8); (M-H)- 132.0898 0.568 6262 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0677 0.688 25310 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 164.0692 0.62 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0842 3.625 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0445 5.359 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1133 0.686 440995 LACTOSE (CAS# 63-42-3); (M-H)- 342.1147 0.811 440995 LANTHIONINE (CAS# 3183-08-2); (M-H)- 208.0522 0.838 102950 LEUCINE (CAS# 328-39-2); (M-H)- 131.094 1.613 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 336.229 20.73 5280492 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2405 22.728 5280450 LUMICHROME (CAS# 1086-80-2); (M-H)- 242.0802 10.913 5326566 LYSINE (CAS# 56-87-1); (M-H)- 146.1054 0.574 5962 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 134.0205 0.771 222656 MALATE (CAS# 97-67-6); (M-H)- 134.0216 0.867 222656 MALEAMATE (CAS# 557-24-4); (M-H)- 115.027 0.669 5280451 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.0116 1.036 444266 MALONATE (CAS# 141-82-2); (M-H)- 104.0104 0.876 867 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- 108.0351 0.876 867 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1133 0.686 439186 MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1135 0.777 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.0467 5.63 11914 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 260.0274 0.726 439198 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1133 0.686 440658 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 342.1135 0.777 440658 METHIONINE (CAS# 63-68-3); (M-H)- 149.0499 1.043 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 194.0808 0.953 94214 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0771 0.656 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.0271 1.328 487 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.0583 3.555 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.2089 22.456 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.1928 22.128 5281119 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 246.1001 7.952 439917 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0615 4.081 448580 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0581 1.521 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0467 0.649 65065 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 324.0442 3.614 12035 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.1052 7.191 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 207.0889 7.727 74839 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1049 0.535 439197 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- 175.0608 0.785 439918 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)- 134.0695 0.746 14223 N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- 339.2746 22.286 6436908 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 339.274 22.531 6436908 NAD (CAS# 53-84-9); (M-H)- 663.1115 0.926 5893 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3489 24.15 5281120 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)- 664.094 1.219 440334 NICOTINATE (CAS# 59-67-6); (M-H)- 123.0318 1.076 938 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.094 1.613 21236 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- 219.0758 0.901 439406 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2562 22.929 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 289.1266 1.227 7018721 OROTATE (CAS# 65-86-1); (M-H)- 156.0159 0.875 967 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 612.1522 1.398 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.152 1.367 65359 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- 327.0936 1.948 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 327.0953 2.257 83944 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1133 0.686 439559 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 342.1135 0.777 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2403 22.847 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2247 22.59 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.109 3.279 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1109 3.281 6613 PARAXANTHINE (CAS# 611-59-6); (M-H)- 180.0647 4.386 4687 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 102.0671 2.218 7991 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0523 3.813 999 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 136.0532 3.845 999 PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)- 136.0512 5.707 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.079 2.521 6140 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 164.0459 5.515 997 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- 211.0376 1.136 9548602 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 123.0311 1.065 1018 PINITOL (CAS# 10284-63-6); (M+CL)- 194.0808 0.96 164619 PROPENOATE (CAS# 79-10-7); (M-H)- 72.0218 1.001 6581 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 352.2237 16.865 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 352.2232 16.88 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-[-H2O] 352.223 16.908 5280360 PTERIN (CAS# 2236-60-4); (M-H)- 163.0499 1.53 73000 PURINE (CAS# 120-73-0); (M-H)- 120.0426 1.594 1044 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M-H)+ 247.0222 1.025 1051 PYRUVATE (CAS# 127-17-3); (M-H)- 88.0166 0.719 1060 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1673 0.712 439242 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 504.1665 0.81 439242 RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)- 152.0468 7.504 5055 RETINOATE (CAS# 302-79-4); (M-H)- 300.2109 22.286 444795 RIBITOL (CAS# 488-81-3); (M+CL)- 152.0676 0.671 94154 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 376.14 7.616 493570 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 376.1388 7.607 493570 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1391 7.606 493570 RIBOSE (CAS# 50-69-1); (M+CL)- 150.052 0.728 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.1193 1.534 439155 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0318 8.281 338 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1203 12.944 5192 SERINE (CAS# 56-45-1); (M-H)- 105.0424 0.627 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 257.1004 0.724 439285 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 257.1005 0.642 439285 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.2209 0.719 439531 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- 666.2171 0.839 439531 STACHYOSE (CAS# 54261-98-2); (M-H)- 666.2194 0.821 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.2717 23.187 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.089 8.249 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.0271 1.328 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1133 0.686 5988 SUCROSE (CAS# 57-50-1); (M+HCOO)- 342.1135 0.777 5988 TAURINE (CAS# 107-35-7); (M-H)- 125.0143 0.646 1123 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 483.3013 21.68 439763 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 180.0647 4.366 2153 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 370.2325 16.519 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 370.2338 16.88 5283137 THYMIDINE (CAS# 50-89-5); (M+CL)- 242.0905 2.687 5789 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 242.0887 2.761 5789 THYMIDINE (CAS# 50-89-5); (M-H)- 242.0892 2.757 5789 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0165 1.198 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2562 22.929 5281127 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.032 1.304 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.0311 1.087 14925 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0892 3.624 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0735 1.35 6057 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 566.0586 1.661 44134987 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 607.0814 1.67 445675 UNK_112.0161@0.7791148 112.0161 0.779 UNK_114.0277@0.8164444 114.0277 0.816 UNK_114.0289@1.0839957 114.0289 1.084 UNK_117.0783@0.9974174 117.0783 0.997 UNK_118.0271@1.3283985 118.0271 1.328 UNK_118.0629@3.383511 118.0629 3.384 UNK_120.0424@0.6996643 120.0424 0.7 UNK_129.0421@1.1673915 129.0421 1.167 UNK_130.0626@4.8997955 130.0626 4.9 UNK_131.0581@1.5200824 131.0581 1.52 UNK_131.0948@1.7838125 131.0948 1.784 UNK_131.9756@0.46475095 131.9756 0.465 UNK_134.0194@0.8192632 134.0194 0.819 UNK_135.0545@2.8401651 135.0545 2.84 UNK_136.0369@0.77109265 136.0369 0.771 UNK_136.0374@1.1062922 136.0374 1.106 UNK_136.0385@1.7947359 136.0385 1.795 UNK_138.0318@8.2808485 138.0318 8.281 UNK_138.0445@5.3588047 138.0445 5.359 UNK_144.0897@0.77099925 144.0897 0.771 UNK_145.0738@2.5724769 145.0738 2.572 UNK_148.052@2.5224938 148.052 2.522 UNK_152.0336@1.2116996 152.0336 1.212 UNK_155.0691@0.62673295 155.0691 0.627 UNK_158.0204@1.1591424 158.0204 1.159 UNK_159.0896@4.761764 159.0896 4.762 UNK_159.9857@0.5675862 159.9857 0.568 UNK_160.121@0.73137367 160.121 0.731 UNK_161.051@1.8522451 161.051 1.852 UNK_162.0485@0.7453842 162.0485 0.745 UNK_165.079@2.521126 165.079 2.521 UNK_168.0277@1.0336546 168.0277 1.034 UNK_173.1052@7.341508 173.1052 7.342 UNK_174.0156@1.0707918 174.0156 1.071 UNK_175.9637@0.5470997 175.9637 0.547 UNK_176.0299@0.72894764 176.0299 0.729 UNK_179.0585@4.828394 179.0585 4.828 UNK_180.0563@5.7998543 180.0563 5.8 UNK_180.0625@0.66039085 180.0625 0.66 UNK_180.0647@4.3909664 180.0647 4.391 UNK_181.073@1.3496774 181.073 1.35 UNK_182.0578@3.812114 182.0578 3.812 UNK_183.053@1.9043319 183.053 1.904 UNK_186.0508@3.5323846 186.0508 3.532 UNK_188.0146@5.783868 188.0146 5.784 UNK_188.0504@0.9745155 188.0504 0.975 UNK_188.1049@10.723921 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UNK_360.0785@1.2738143 360.0785 1.274 UNK_360.1197@2.118157 360.1197 2.118 UNK_361.1329@1.918604 361.1329 1.919 UNK_362.0955@1.3488313 362.0955 1.349 UNK_362.1099@1.6104366 362.1099 1.61 UNK_362.2094@14.949111 362.2094 14.949 UNK_362.2456@20.829979 362.2456 20.83 UNK_364.0819@0.74109083 364.0819 0.741 UNK_364.1068@0.8656155 364.1068 0.866 UNK_364.223@21.49632 364.223 21.496 UNK_364.2241@22.281097 364.2241 22.281 UNK_365.1089@3.0159483 365.1089 3.016 UNK_365.222@22.829609 365.222 22.83 UNK_366.1425@3.761801 366.1425 3.762 UNK_366.1426@2.2932706 366.1426 2.293 UNK_366.2764@22.271233 366.2764 22.271 UNK_368.0852@5.8084126 368.0852 5.808 UNK_368.1674@15.595596 368.1674 15.596 UNK_368.167@22.779112 368.167 22.779 UNK_368.1968@22.321302 368.1968 22.321 UNK_369.0435@2.5121298 369.0435 2.512 UNK_369.0813@0.7708187 369.0813 0.771 UNK_369.0833@0.9823302 369.0833 0.982 UNK_370.1814@21.358513 370.1814 21.359 UNK_370.2125@22.50919 370.2125 22.509 UNK_371.1537@22.665003 371.1537 22.665 UNK_372.1308@1.7866409 372.1308 1.787 UNK_372.228@22.710487 372.228 22.71 UNK_373.1119@1.1947652 373.1119 1.195 UNK_373.1326@22.450048 373.1326 22.45 UNK_375.1295@1.4223646 375.1295 1.422 UNK_375.2522@17.280127 375.2522 17.28 UNK_376.1386@7.6072288 376.1386 7.607 UNK_376.1544@22.52847 376.1544 22.528 UNK_378.0899@0.6834798 378.0899 0.683 UNK_378.1234@1.9041166 378.1234 1.904 UNK_378.1499@22.528002 378.1499 22.528 UNK_378.1551@1.618067 378.1551 1.618 UNK_378.1718@22.733448 378.1718 22.733 UNK_378.2794@22.763765 378.2794 22.764 UNK_379.1256@22.123793 379.1256 22.124 UNK_380.0786@3.5207233 380.0786 3.521 UNK_380.1028@1.1459538 380.1028 1.146 UNK_380.1655@22.73361 380.1655 22.734 UNK_380.1799@22.93207 380.1799 22.932 UNK_381.139@22.317583 381.139 22.318 UNK_382.0376@1.0539963 382.0376 1.054 UNK_382.0747@1.7591233 382.0747 1.759 UNK_382.1082@0.6695455 382.1082 0.67 UNK_382.111@4.452934 382.111 4.453 UNK_382.1813@22.930311 382.1813 22.93 UNK_382.2005@23.189034 382.2005 23.189 UNK_382.2101@22.418673 382.2101 22.419 UNK_382.2332@20.189877 382.2332 20.19 UNK_383.1543@22.568415 383.1543 22.568 UNK_384.1212@1.533136 384.1212 1.533 UNK_384.1771@22.731316 384.1771 22.731 UNK_384.1972@23.198765 384.1972 23.199 UNK_386.1336@3.8946137 386.1336 3.895 UNK_386.1911@22.916914 386.1911 22.917 UNK_387.1032@1.5461439 387.1032 1.546 UNK_387.2439@22.932175 387.2439 22.932 UNK_388.0323@1.7964338 388.0323 1.796 UNK_388.2209@21.75708 388.2209 21.757 UNK_390.0586@0.88276696 390.0586 0.883 UNK_390.2008@22.584776 390.2008 22.585 UNK_391.1163@1.9322189 391.1163 1.932 UNK_392.2203@15.392757 392.2203 15.393 UNK_392.2895@21.846582 392.2895 21.847 UNK_392.2958@22.880463 392.2958 22.88 UNK_394.1092@1.7398317 394.1092 1.74 UNK_394.2344@14.744137 394.2344 14.744 UNK_396.1015@1.3052162 396.1015 1.305 UNK_396.1602@21.492432 396.1602 21.492 UNK_396.2278@22.688406 396.2278 22.688 UNK_396.2513@18.614704 396.2513 18.615 UNK_396.3184@21.693756 396.3184 21.694 UNK_398.243@22.865759 398.243 22.866 UNK_399.1388@1.5324689 399.1388 1.532 UNK_399.1493@22.600775 399.1493 22.601 UNK_399.1849@23.006687 399.1849 23.007 UNK_400.1367@22.273561 400.1367 22.274 UNK_401.165@22.853336 401.165 22.853 UNK_401.1696@3.850146 401.1696 3.85 UNK_402.1497@22.509958 402.1497 22.51 UNK_402.1948@19.629995 402.1948 19.63 UNK_402.961@0.7336238 402.961 0.734 UNK_404.1655@22.69523 404.1655 22.695 UNK_404.1756@22.91913 404.1756 22.919 UNK_405.1349@1.1376106 405.1349 1.138 UNK_405.1604@1.9436326 405.1604 1.944 UNK_406.199@13.373994 406.199 13.374 UNK_406.272@18.256687 406.272 18.257 UNK_407.1567@22.525301 407.1567 22.525 UNK_408.0721@13.140577 408.0721 13.141 UNK_408.09@1.3513622 408.09 1.351 UNK_408.1967@23.033344 408.1967 23.033 UNK_408.2875@19.60018 408.2875 19.6 UNK_410.1944@22.739697 410.1944 22.74 UNK_410.2161@23.218288 410.2161 23.218 UNK_411.0929@1.4101361 411.0929 1.41 UNK_412.1115@2.9177718 412.1115 2.918 UNK_412.2068@22.939863 412.2068 22.94 UNK_412.2164@22.900028 412.2164 22.9 UNK_412.3127@20.33637 412.3127 20.336 UNK_412.3901@23.093645 412.3901 23.094 UNK_413.0966@1.8941073 413.0966 1.894 UNK_413.2015@23.199823 413.2015 23.2 UNK_414.0881@13.138846 414.0881 13.139 UNK_414.1294@8.496369 414.1294 8.496 UNK_414.1989@22.567427 414.1989 22.567 UNK_415.1078@3.893746 415.1078 3.894 UNK_415.1443@22.448347 415.1443 22.448 UNK_416.2141@22.729847 416.2141 22.73 UNK_416.2377@3.9308922 416.2377 3.931 UNK_417.1005@2.8891914 417.1005 2.889 UNK_418.2283@22.928349 418.2283 22.928 UNK_419.1132@0.6904616 419.1132 0.69 UNK_420.1274@2.5228262 420.1274 2.523 UNK_422.1508@16.457823 422.1508 16.458 UNK_422.2099@22.40959 422.2099 22.41 UNK_422.234@22.835735 422.234 22.836 UNK_422.2351@22.825945 422.2351 22.826 UNK_423.1468@22.528532 423.1468 22.529 UNK_423.1891@13.378715 423.1891 13.379 UNK_424.1547@22.811504 424.1547 22.812 UNK_424.3531@22.883589 424.3531 22.884 UNK_425.1417@1.2760994 425.1417 1.276 UNK_425.143@1.358619 425.143 1.359 UNK_426.0877@0.6954612 426.0877 0.695 UNK_426.1898@11.878496 426.1898 11.878 UNK_426.3282@22.27 426.3282 22.27 UNK_426.3713@22.995113 426.3713 22.995 UNK_427.1805@22.932793 427.1805 22.933 UNK_428.1677@22.681696 428.1677 22.682 UNK_429.0768@2.5171642 429.0768 2.517 UNK_429.142@22.283113 429.142 22.283 UNK_429.1951@23.196789 429.1951 23.197 UNK_430.083@2.5172594 430.083 2.517 UNK_430.1338@2.0613658 430.1338 2.061 UNK_430.1618@3.625183 430.1618 3.625 UNK_430.1882@22.733873 430.1882 22.734 UNK_430.1908@22.939425 430.1908 22.939 UNK_430.1983@14.947931 430.1983 14.948 UNK_430.2567@21.943213 430.2567 21.943 UNK_430.3059@21.787264 430.3059 21.787 UNK_431.1195@8.49797 431.1195 8.498 UNK_432.1017@0.733698 432.1017 0.734 UNK_432.1483@0.89296097 432.1483 0.893 UNK_432.1789@16.459223 432.1789 16.459 UNK_432.1796@15.460066 432.1796 15.46 UNK_432.192@18.99049 432.192 18.99 UNK_432.196@22.953644 432.196 22.954 UNK_432.205@23.182503 432.205 23.183 UNK_432.2096@21.49335 432.2096 21.493 UNK_433.1882@10.53559 433.1882 10.536 UNK_434.1304@3.740676 434.1304 3.741 UNK_434.1957@22.734491 434.1957 22.734 UNK_435.879@0.5441099 435.879 0.544 UNK_436.3538@23.003336 436.3538 23.003 UNK_437.107@2.1246483 437.107 2.125 UNK_437.2018@23.03391 437.2018 23.034 UNK_437.2905@22.397358 437.2905 22.397 UNK_440.0945@0.75744426 440.0945 0.757 UNK_440.2146@22.71595 440.2146 22.716 UNK_440.3572@22.729973 440.3572 22.73 UNK_441.1582@22.6004 441.1582 22.6 UNK_441.2312@23.039806 441.2312 23.04 UNK_442.2332@13.13908 442.2332 13.139 UNK_442.3994@22.91108 442.3994 22.911 UNK_443.113@1.7016063 443.113 1.702 UNK_443.1753@22.862236 443.1753 22.862 UNK_444.1156@0.9379997 444.1156 0.938 UNK_444.3221@22.726837 444.3221 22.727 UNK_446.1256@2.5195637 446.1256 2.52 UNK_446.1937@1.6162642 446.1937 1.616 UNK_446.2149@22.653564 446.2149 22.654 UNK_446.2153@22.5943 446.2153 22.594 UNK_446.2154@22.998732 446.2154 22.999 UNK_446.3391@22.74719 446.3391 22.747 UNK_447.1559@1.0118784 447.1559 1.012 UNK_447.384@23.817396 447.384 23.817 UNK_448.1422@18.55573 448.1422 18.556 UNK_448.1557@22.71234 448.1557 22.712 UNK_448.3509@22.81948 448.3509 22.819 UNK_448.3564@22.952625 448.3564 22.953 UNK_449.1178@0.6851248 449.1178 0.685 UNK_449.3143@20.590014 449.3143 20.59 UNK_449.314@20.148891 449.314 20.149 UNK_450.0305@0.7922483 450.0305 0.792 UNK_450.1393@1.3839983 450.1393 1.384 UNK_450.1698@22.933077 450.1698 22.933 UNK_450.369@22.925903 450.369 22.926 UNK_452.1242@0.74556696 452.1242 0.746 UNK_452.1711@22.589352 452.1711 22.589 UNK_453.286@22.276863 453.286 22.277 UNK_453.3392@20.258295 453.3392 20.258 UNK_454.1865@22.803839 454.1865 22.804 UNK_454.2013@22.472078 454.2013 22.472 UNK_454.2025@22.405785 454.2025 22.406 UNK_454.2555@21.852413 454.2555 21.852 UNK_455.1989@2.1091406 455.1989 2.109 UNK_455.226@22.959738 455.226 22.96 UNK_456.2173@22.686493 456.2173 22.686 UNK_456.2761@22.135841 456.2761 22.136 UNK_458.1883@22.622423 458.1883 22.622 UNK_458.1935@22.667908 458.1935 22.668 UNK_458.2174@23.025677 458.2174 23.026 UNK_458.2229@22.787302 458.2229 22.787 UNK_458.2298@22.995796 458.2298 22.996 UNK_458.2883@22.433035 458.2883 22.433 UNK_459.0799@0.9899202 459.0799 0.99 UNK_460.1175@0.84774727 460.1175 0.848 UNK_460.1178@0.9572109 460.1178 0.957 UNK_460.2029@3.280943 460.2029 3.281 UNK_460.2058@22.816263 460.2058 22.816 UNK_463.2465@1.6171644 463.2465 1.617 UNK_464.2142@22.697428 464.2142 22.697 UNK_464.305@21.698906 464.305 21.699 UNK_465.3089@18.869457 465.3089 18.869 UNK_466.1082@2.0800517 466.1082 2.08 UNK_466.1177@1.3665545 466.1177 1.367 UNK_466.2306@22.867533 466.2306 22.868 UNK_466.3624@22.722033 466.3624 22.722 UNK_466.3638@22.856462 466.3638 22.856 UNK_467.1265@0.6838332 467.1265 0.684 UNK_467.1748@22.752956 467.1748 22.753 UNK_468.2732@18.447367 468.2732 18.447 UNK_468.3312@22.779055 468.3312 22.779 UNK_468.3761@22.887144 468.3761 22.887 UNK_469.1899@22.938807 469.1899 22.939 UNK_469.3339@18.863441 469.3339 18.863 UNK_470.3458@22.922606 470.3458 22.923 UNK_471.2057@23.188087 471.2057 23.188 UNK_472.3523@22.927893 472.3523 22.928 UNK_474.2623@18.218218 474.2623 18.218 UNK_474.2899@25.054857 474.2899 25.055 UNK_474.368@22.911722 474.368 22.912 UNK_475.1121@0.99135935 475.1121 0.991 UNK_475.2203@23.002611 475.2203 23.003 UNK_476.0585@13.13918 476.0585 13.139 UNK_476.2745@19.750944 476.2745 19.751 UNK_476.3837@23.059736 476.3837 23.06 UNK_477.2864@22.103346 477.2864 22.103 UNK_477.2891@21.992208 477.2891 21.992 UNK_478.1865@22.725117 478.1865 22.725 UNK_479.3015@22.39959 479.3015 22.4 UNK_479.3016@22.341084 479.3016 22.341 UNK_480.2014@22.930815 480.2014 22.931 UNK_480.2779@22.187891 480.2779 22.188 UNK_480.3002@20.338385 480.3002 20.338 UNK_480.3411@21.576742 480.3411 21.577 UNK_481.3147@22.231562 481.3147 22.232 UNK_481.3165@22.668936 481.3165 22.669 UNK_481.318@22.299862 481.318 22.3 UNK_482.0755@13.142415 482.0755 13.142 UNK_482.1002@0.84416693 482.1002 0.844 UNK_482.1004@1.0027056 482.1004 1.003 UNK_482.1166@8.497768 482.1166 8.498 UNK_482.15@1.9270016 482.15 1.927 UNK_482.2161@16.012753 482.2161 16.013 UNK_484.2043@22.726954 484.2043 22.727 UNK_484.3718@22.418776 484.3718 22.419 UNK_486.2181@22.928944 486.2181 22.929 UNK_486.2899@24.61279 486.2899 24.613 UNK_487.2863@24.580633 487.2863 24.581 UNK_488.1149@2.5194595 488.1149 2.519 UNK_488.2987@22.144712 488.2987 22.145 UNK_490.3643@22.677004 490.3643 22.677 UNK_492.3671@24.075298 492.3671 24.075 UNK_493.1865@1.0471588 493.1865 1.047 UNK_494.3953@22.998657 494.3953 22.999 UNK_496.3401@18.866451 496.3401 18.866 UNK_496.3615@22.901175 496.3615 22.901 UNK_497.0944@1.020539 497.0944 1.021 UNK_498.1219@2.0829525 498.1219 2.083 UNK_498.1486@3.624883 498.1486 3.625 UNK_499.2972@19.588419 499.2972 19.588 UNK_500.1465@3.9032114 500.1465 3.903 UNK_500.198@21.492855 500.198 21.493 UNK_501.2854@22.09859 501.2854 22.099 UNK_502.1844@22.71159 502.1844 22.712 UNK_503.3009@22.27557 503.3009 22.276 UNK_504.0832@0.76662254 504.0832 0.767 UNK_504.1676@0.7116191 504.1676 0.712 UNK_504.1683@0.7119662 504.1683 0.712 UNK_505.3176@22.117897 505.3176 22.118 UNK_505.3194@21.984404 505.3194 21.984 UNK_505.8824@0.58584684 505.8824 0.586 UNK_506.0969@1.0769163 506.0969 1.077 UNK_506.0973@0.89652455 506.0973 0.897 UNK_507.3376@22.478794 507.3376 22.479 UNK_508.2026@22.764889 508.2026 22.765 UNK_508.2313@20.160366 508.2313 20.16 UNK_508.2792@22.74299 508.2792 22.743 UNK_508.2802@22.859718 508.2802 22.86 UNK_508.3747@22.31904 508.3747 22.319 UNK_508.3762@21.960651 508.3762 21.961 UNK_509.1424@0.70112216 509.1424 0.701 UNK_509.2528@22.277351 509.2528 22.277 UNK_509.3461@22.627077 509.3461 22.627 UNK_510.2209@13.138358 510.2209 13.138 UNK_512.1477@1.3912596 512.1477 1.391 UNK_512.4013@22.736366 512.4013 22.736 UNK_512.4051@22.799984 512.4051 22.8 UNK_513.2766@15.832171 513.2766 15.832 UNK_513.3006@21.410738 513.3006 21.411 UNK_513.307@21.582716 513.307 21.583 UNK_514.1307@0.7169474 514.1307 0.717 UNK_515.2833@24.581465 515.2833 24.581 UNK_515.2923@17.501768 515.2923 17.502 UNK_516.3217@19.806852 516.3217 19.807 UNK_516.3734@22.817076 516.3734 22.817 UNK_517.3014@20.30132 517.3014 20.301 UNK_518.3976@22.676247 518.3976 22.676 UNK_519.1944@2.520593 519.1944 2.521 UNK_520.1591@22.604265 520.1591 22.604 UNK_520.415@22.99431 520.415 22.994 UNK_521.2736@22.275764 521.2736 22.276 UNK_521.3263@20.257198 521.3263 20.257 UNK_523.1955@0.76633215 523.1955 0.766 UNK_523.1997@1.0303471 523.1997 1.03 UNK_523.2318@22.980476 523.2318 22.98 UNK_523.2334@22.313915 523.2334 22.314 UNK_524.3341@19.593906 524.3341 19.594 UNK_524.3699@21.540071 524.3699 21.54 UNK_525.2854@22.105526 525.2854 22.106 UNK_525.2856@22.031641 525.2856 22.032 UNK_525.3487@22.481262 525.3487 22.481 UNK_526.1779@22.613321 526.1779 22.613 UNK_526.1808@22.695576 526.1808 22.696 UNK_526.3493@17.92574 526.3493 17.926 UNK_526.3516@19.809118 526.3516 19.809 UNK_526.351@19.466534 526.351 19.467 UNK_527.3023@22.276617 527.3023 22.277 UNK_527.3035@22.288143 527.3035 22.288 UNK_527.3225@22.012989 527.3225 22.013 UNK_528.1918@22.851404 528.1918 22.851 UNK_529.3171@22.12131 529.3171 22.121 UNK_530.3623@21.963717 530.3623 21.964 UNK_530.4309@22.596445 530.4309 22.596 UNK_531.2188@1.8306223 531.2188 1.831 UNK_531.2784@24.585907 531.2784 24.586 UNK_531.2868@14.839685 531.2868 14.84 UNK_532.2031@22.705723 532.2031 22.706 UNK_532.2798@22.858473 532.2798 22.858 UNK_532.2804@22.751915 532.2804 22.752 UNK_532.2925@21.70478 532.2925 21.705 UNK_533.2195@1.9650836 533.2195 1.965 UNK_533.2985@18.822706 533.2985 18.823 UNK_534.1417@0.6876518 534.1417 0.688 UNK_534.2203@22.862837 534.2203 22.863 UNK_534.3201@16.904604 534.3201 16.905 UNK_534.4618@22.84741 534.4618 22.847 UNK_535.0128@1.0201087 535.0128 1.02 UNK_536.4064@22.231209 536.4064 22.231 UNK_537.0717@1.9145002 537.0717 1.915 UNK_537.3211@18.86207 537.3211 18.862 UNK_537.5123@24.331303 537.5123 24.331 UNK_538.4272@22.77585 538.4272 22.776 UNK_539.323@21.669985 539.323 21.67 UNK_539.323@21.863865 539.323 21.864 UNK_539.3405@22.44935 539.3405 22.449 UNK_540.1441@0.7099661 540.1441 0.71 UNK_540.2576@14.450487 540.2576 14.45 UNK_540.4369@22.759317 540.4369 22.759 UNK_541.3381@22.29902 541.3381 22.299 UNK_542.3444@17.456026 542.3444 17.456 UNK_542.3445@18.552725 542.3445 18.553 UNK_542.3451@17.811087 542.3451 17.811 UNK_542.3452@18.125029 542.3452 18.125 UNK_543.3399@19.465069 543.3399 19.465 UNK_543.3405@19.807749 543.3405 19.808 UNK_544.0446@13.145617 544.0446 13.146 UNK_544.156@22.528246 544.156 22.528 UNK_544.2634@20.33956 544.2634 20.34 UNK_544.2686@18.551912 544.2686 18.552 UNK_545.2762@22.217772 545.2762 22.218 UNK_546.1729@22.726952 546.1729 22.727 UNK_547.289@22.397858 547.289 22.398 UNK_548.1472@2.5212336 548.1472 2.521 UNK_548.1895@22.928946 548.1895 22.929 UNK_548.265@22.247461 548.265 22.247 UNK_548.2868@20.34286 548.2868 20.343 UNK_548.3359@1.6158974 548.3359 1.616 UNK_549.1524@2.5184765 549.1524 2.518 UNK_549.3047@22.669233 549.3047 22.669 UNK_550.0622@13.141047 550.0622 13.141 UNK_550.1035@8.500269 550.1035 8.5 UNK_551.1702@1.8275189 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UNK_985.5518@25.05038 985.5518 25.05 UNK_987.535@24.465485 987.535 24.465 UNK_987.5383@24.239288 987.5383 24.239 UNK_987.5405@24.163269 987.5405 24.163 UNK_987.5409@24.329575 987.5409 24.33 UNK_988.4016@22.928501 988.4016 22.929 UNK_989.1136@0.6419918 989.1136 0.642 UNK_989.5547@24.620626 989.5547 24.621 UNK_989.5566@24.53089 989.5566 24.531 UNK_990.3875@22.73077 990.3875 22.731 UNK_991.2448@22.040792 991.2448 22.041 UNK_991.5737@25.041836 991.5737 25.042 UNK_991.574@25.19743 991.574 25.197 UNK_993.4925@24.311455 993.4925 24.311 UNK_993.5794@25.05328 993.5794 25.053 UNK_993.5847@25.405176 993.5847 25.405 UNK_994.4178@22.927002 994.4178 22.927 UNK_995.1269@0.7617487 995.1269 0.762 UNK_995.5078@24.797451 995.5078 24.797 UNK_996.6183@22.102186 996.6183 22.102 UNK_997.2621@22.022087 997.2621 22.022 UNK_997.2624@22.117178 997.2624 22.117 UNK_997.2625@22.25641 997.2625 22.256 UNK_997.5734@24.496044 997.5734 24.496 UNK_997.5747@24.650959 997.5747 24.651 URACIL (CAS# 66-22-8); (M-H)- 112.0263 0.891 1174 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 156.0157 0.875 6971263 URATE (CAS# 69-93-2); (M-H)- 168.0277 1.034 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.07 1.367 6029 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0711 1.376 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0696 1.377 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 324.0332 0.882 6030 UROCANATE (CAS# 104-98-3); (M-H)- 138.0421 1.077 736715 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.2922 21.596 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.2908 21.696 31401 VALINE (CAS# 72-18-4); (M-H)- 117.0781 0.99 6287 XANTHINE (CAS# 69-89-6); (M-H)- 152.0336 1.29 1188 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0762 2.295 64959 XANTHURENIC ACID (CAS# 59-00-7); (M-H)- 205.0366 4.61 5699 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0517 0.783 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.112 3.896 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1124 3.892 449093