metabolite_name S00017715 S00017716 S00017717 S00017718 S00017719 S00017720 S00017721 S00017722 S00017723 S00017724 S00017725 S00017726 S00017727 S00017728 S00017729 S00017730 S00017731 S00017732 S00017733 S00017734 S00017735 S00017736 S00017737 S00017738 S00017739 S00017740 S00017741 S00017742 S00017743 S00017744 S00017745 S00017746 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- 127375 131099 84375 91914 11075 92853 125850 115553 92992 81296 54240 74658 106017 88361 94128 66606 103303 85631 121932 113762 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 1416535 1482238 1380938 1286925 1998633 1981635 2627919 1887775 1354002 1637840 2155725 2517227 1942057 2436176 2758278 2136934 701709 2189705 1023325 1516558 2061016 1659842 3546976 3065008 1507722 1433551 1804740 2389892 1216702 2050322 2309704 1971741 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- 110109 93072 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 9648 5477 13289 10294 9922 10061 8379 8441 7521 5925 11549 8500 8145 5088 9641 8558 2772 8032 10399 11081 9807 8544 10220 6909 11198 13708 14591 14212 9420 11704 10370 8522 1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)- 2824 1531 4355 2594 3991 3123 3274 2900 2420 2680 2925 3214 2315 2845 1951 3239 1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)- 180996 67545 114333 28943 969919 4347 18373 33893 12012 9445 4110 3393 11858 3348 22848 54542 101100 49767 93171 6849 13279 12721 400253 51022 225831 53775 39858 5009 18030 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 1300 2445 7213 2052 2684 1534 12763 19677 1841 12041 36660 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 2044 2271 4051 2640 2576 2411 2850 2958 2930 2160 2272 2124 2096 3206 2518 2385 2762 2341 3374 3838 3177 5597 2501 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 1444 2819 2733 4537 2781 1993 1846 2080 1803 1888 1944 4384 2374 2200 5072 1992 1047 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 8357 21007 14455 27979 36342 34436 43910 37152 44292 46405 47847 42928 27024 33280 35474 32830 24465 41445 28585 36196 29505 24117 51766 44914 39085 16986 39405 49491 13992 18322 42168 38451 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 345975 913386 571477 1124540 1390120 1335007 1743015 1392022 1841045 1996292 2035738 1933776 1186313 1454503 1510916 1417532 996641 1775936 1227933 1487405 1170007 1047785 2227731 1943971 1541338 609598 1480357 1854742 469190 609636 1423718 1553068 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 17107 7572 3278 10816 6877 5620 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 15181 26672 51579 79979 49270 35171 75875 75728 75765 126198 120936 71956 35349 47935 79756 44396 14788 57692 25037 58398 38695 22686 134841 82268 66467 57714 176771 16581 43166 48224 56537 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 412584 147681 219994 116704 173933 65256 119047 66807 82878 123259 175172 71589 162259 79333 138016 94743 176656 183676 222618 116626 199567 92199 103519 44430 81754 79604 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 606767 376570 817738 603729 615618 737214 750018 426890 394043 470312 17761 16995 555312 667001 364460 19959 498563 18235 584532 623114 296136 365743 103073 46873 704300 753035 600307 378947 630363 406932 30822 729501 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 33151 20427 20766 23606 24517 41639 27391 40241 22101 23655 48827 31402 36139 27316 49516 35205 14290 31929 21476 29576 46573 29507 69135 62003 33235 50214 62697 46103 29481 33552 46290 34434 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 21627 6972 22836 17232 22003 20952 20180 9640 18695 16072 11537 17985 15513 15767 19005 5986 12780 22321 15102 12332 5953 12466 22295 23373 47132 23140 14768 20815 8298 14305 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 2327 11659 12114 9449 16424 17034 16680 9958 8996 14097 17899 15095 19138 20544 2116 16414 13177 19918 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 78659 95925 113097 79056 136568 134340 117210 126160 86714 89858 174039 127569 62267 68731 130618 107048 33686 109983 90145 88339 129886 100363 126596 199292 93598 89706 103914 119843 65689 112826 129346 83046 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 62371 54122 97139 77392 74679 36881 75920 78132 68463 38137 81148 63505 60777 53183 68975 78794 9543 75137 51471 69635 93135 58471 91664 162578 67747 88112 153088 83024 80906 94459 75678 97384 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 10532 6693 22379 15671 10033 12348 8968 9776 14499 9398 8547 11650 11421 10302 14835 8347 4631 8625 14181 9387 11026 8610 10638 6821 12926 16374 11657 10320 12707 19906 12570 8197 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 9683 26163 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 32461 13417 2646 13428 10611 37295 57285 162440 142467 18768 53304 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- 6672 6887 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 1716 1072 2120 1306 1743 1679 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 21797 6972 22836 17247 22003 20824 20180 9707 18695 17314 11537 17985 15513 14700 21917 6005 12780 22321 15102 12332 4893 15031 22295 23362 47132 24150 14768 19611 8200 15756 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 4811 3709 3735 3817 6553 2687 3511 4100 5098 6769 3211 4151 3388 3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)- 180996 67447 114062 113941 969919 368350 18373 33893 45015 46346 164484 11858 4878 72314 101100 17714 44092 6849 13279 12721 400247 54352 225831 73642 39858 4920 18030 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 2504 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 3493575 2299252 3750578 2529542 3932330 5039242 6768446 5117210 1032074 1220069 3525723 3479625 3014838 2731064 2168270 5513551 607319 2555588 1798915 2067959 396720 475363 13487 29626 462561 792257 1121626 714190 3756975 6431919 327266 318815 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 15460 12287 32036 22321 24527 28674 11381 15260 22482 21901 6740 25378 15777 22183 15636 18887 25595 25205 25865 53874 43697 15644 29794 18943 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 2921419 6426 7623542 9897 9327075 7597 8556445 2571746 3146575 211404 13500000 2722 12881 7547375 2604 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 10544 6791 22320 15707 9985 11380 8634 9776 14292 10549 8547 10678 11157 10440 15024 8061 4447 8955 13996 9387 11073 8371 10872 6821 12926 16817 10379 10320 12084 19840 12318 7888 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 18603 11097 1257 2701 2707 29889 1896 3891 77966 1088 1847 4120 2244 2026 2363 1857 7523 21373 1405 1837 2641 2163 6821 11652 3440 1315 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 2089143 2411359 2205483 1726911 3110124 3365932 4403175 2754395 2163998 2545038 3561111 3649938 3349688 3518382 4349481 3441594 1234189 3687027 1958816 2454799 3676823 2782967 4452023 5736005 2644016 2081596 2794217 4023951 2056502 3434258 3700590 2754108 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 2089062 2411315 2205043 1726888 3110124 3366585 4400970 2754221 2164160 2544812 3560798 3649656 3349567 3518449 4349921 3441594 1234168 3686881 1958735 2454543 3676832 2781763 4451810 5735796 2644365 2081508 2794095 4023862 2056461 3438191 3700412 2753883 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 16431 11657 22082 17137 28596 26960 26731 27141 25300 28846 28021 26852 23858 23536 31799 24956 8357 22428 24683 29227 27738 23652 27942 27432 27276 24559 28676 29454 14555 28282 28429 28419 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 75738 59659 88847 72713 89301 83015 84630 88974 75955 84339 86910 112506 243735 78315 94492 84319 26079 77716 83907 99006 94057 73996 101513 97428 95557 90933 101068 104514 53795 95732 104242 91836 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 42280 39104 76452 135017 43927 54119 93999 65331 151168 71547 214978 330409 47462 37424 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 4485 1909 2730 1582 4028 2263 3916 1148 2697 1047 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 1033 1484 3374 3096 2617 2309 1319 1313 2358 2253 1363 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- 520970 84283 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 5145 4737 4035 7233 6183 5704 4512 6024 5487 5901 1924 6447 7998 4044 4284 8778 7781 6478 9143 12006 6157 5714 8001 5851 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 12385 20947 31237 16841 46976 8979 15734 21822 24616 21553 24920 19128 16846 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 4811 3709 3735 3817 6553 2738 3511 4100 5098 6769 3211 4140 3388 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- 57917 227840 201818 197524 71565 50867 233536 122739 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 27311 22146 31900 6937 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 21797 6972 22836 17247 22003 20824 20180 9707 18695 17314 11537 17985 15513 14700 21917 6005 12780 22321 15102 12332 4893 15031 22295 23362 47132 24150 14768 19452 8200 15756 ALLANTOIN (CAS# 97-59-6); (M-H)- 5757 1061 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 65453 45902 94822 75769 70874 79716 73314 78132 71589 62578 75770 55514 59801 53183 57595 81058 9400 75137 52218 68056 93135 59345 91664 161955 68126 106880 153088 83147 73838 91114 90754 78458 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 30485 21293 20766 23606 41639 42638 40241 22101 23655 48827 31402 36139 27316 49516 35205 15211 31929 22303 29576 46573 30580 70132 62003 33235 50214 62697 46103 29481 33552 46290 34434 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 908925 864755 844368 1609616 1414709 1392474 1469798 1015429 1490619 1151993 1641372 1683410 1458845 1291263 1512411 1581664 1263717 1613914 1148503 1329805 1453060 1202419 1551841 1386515 1596954 1556411 1628355 1387032 1414060 1559340 1594860 1573210 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 22626 15583 7862 5169 4123 5813 16715 3135 5459 9585 11115 11218 7959 16691 12455 13433 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 10748 14897 19747 46728 46422 43894 72469 33010 64944 40292 62644 57482 42187 38352 54844 43327 20710 57392 27045 42829 55173 36566 64214 51208 52815 40749 88061 39441 40238 83384 41253 59205 ARACHIDONATE (CAS# 506-32-1); (M-H)- 1765928 965576 1762078 1586039 1769625 1772827 1685776 1926537 1798663 1505402 1718027 1635422 1596473 1686652 2099590 1858583 734360 1832101 937584 1355158 1968530 1357454 2038344 1838644 1844170 2393098 2596798 2810294 927930 1831606 1936493 2353915 AZELAIC ACID (CAS# 123-99-9); (M-H)- 33441 33028 34241 34238 44500 47472 44916 42038 40490 33064 45961 45570 37512 53355 99138 38001 19674 38729 35753 52275 41991 32567 45389 45833 40241 51457 63927 47361 38768 49101 53166 41213 BEHENIC ACID (CAS# 112-85-6); (M-H)- 7907 23823 22518 39712 48686 42901 76711 46044 83989 42570 51197 51798 37009 46446 61972 51280 20869 109330 28288 43636 42252 41423 62115 50681 56284 30345 59295 48656 31203 68052 42938 81823 BENZOATE (CAS# 65-85-0); (M-H)- 10541 6791 22301 15707 9985 11380 8634 9776 14292 10520 8547 10678 11157 10440 14980 8063 4447 8955 13996 9387 11073 8315 10877 7440 12926 16856 10379 10320 12084 19840 12318 7888 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 27127 29049 11226 34895 21051 29510 BILIVERDIN (CAS# 114-25-0); (M-H)- 1386 2529 3396 2424 2615 4508 2073 2411 1418 1464 1013 1403 3268 1340 3409 3605 6795 5327 2181 2398 1620 2437 CATECHOL (CAS# 120-80-9); (M-H)- 17060 12478 24873 7266 68566 89720 16246 16206 37264 37797 32065 6384 12581 5345 15414 11457 3218 7152 24297 23545 11114 25144 13240 22621 16751 21045 71107 19971 34934 32527 27077 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 27127 29049 11226 34895 21051 29510 CHOLATE (CAS# 81-25-4); (M+CL)- 2285 1786 7861 2159 9722 5503 5320 CHOLATE (CAS# 81-25-4); (M-H)- 45544 2015 8747 3779 5891 6608 35658 155904 18871 18479 39782 180601 4527 11169 1505 143775 2884 116022 2654 4574 3751 4311 13315 1049 3957 16564 11890 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 112093 54204 142818 409051 175583 250704 245069 112341 304555 155164 294597 495561 270917 212572 302580 215950 126669 369115 90448 159649 313988 194618 193189 215070 481420 272191 153444 111267 314447 794202 186227 442692 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 273764 628444 323083 354276 350799 354423 302067 264978 261549 330570 444365 580308 228293 257155 329818 390657 375607 611713 225882 275933 313463 441364 423162 427208 332742 436280 685699 346470 347990 332039 418019 336853 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 11000000 7396259 10000000 17600000 13200000 14900000 14100000 9175349 18600000 12400000 18500000 21500000 16200000 12700000 16600000 16300000 11800000 17800000 11500000 14600000 15500000 13600000 11900000 11800000 17500000 17000000 26200000 12700000 17100000 19500000 15000000 16700000 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 423722 327855 481299 435416 540753 550076 554749 555605 526450 573388 557910 563130 521914 521322 567860 544153 244924 460312 525986 577193 568128 491625 558494 567178 605588 552627 592312 596424 421338 606135 607430 593783 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 796044 611279 912069 791511 942518 975522 939404 996848 943667 1013680 994544 1024521 920267 941093 1024847 957338 432466 821574 901976 1033738 1029917 889397 1000568 983351 1023351 904124 1007147 1000165 656567 972134 948666 916514 CITRAMALATE (CAS# 2306-22-1); (M-H)- 31910 35358 126792 53357 15696 21310 32358 32300 57517 40446 72655 45923 12184 67410 21328 32702 39312 38612 32289 80677 18060 33292 50691 43398 CITRATE (CAS# 77-92-9); (M-H)- 5503934 8218481 5868838 6045525 7429015 7473465 7123876 7276918 6216418 6708971 6626011 7270895 6586838 5977430 5816621 5883988 3392491 5991621 5811701 7481940 6039081 6915558 6191322 6058043 6700839 7148291 9009253 6596480 10700000 7647425 7322222 5878857 CITRULLINE (CAS# 372-75-8); (M-H)- 13297 17914 17977 26861 30395 23679 26628 27189 18645 21709 17550 18774 24589 14456 8669 16533 25894 29146 17647 24262 47707 64518 27812 29906 34299 41199 25286 29006 26692 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 1444 2819 1129 2733 4537 2781 1993 1846 2080 1803 1185 1309 4384 2374 2200 5072 1992 1047 CORTISOL (CAS# 50-23-7); (M+CL)- 15032 16048 22258 14175 21311 35989 33103 30363 14724 27967 9741 23213 30151 22193 19975 8751 51678 14780 21298 23317 26298 31996 43270 43050 28852 73265 35982 21945 54048 54327 34632 CORTISOL (CAS# 50-23-7); (M+HCOO)- 100134 101043 136147 88250 126325 200909 182353 169203 89437 169435 56832 138009 179042 130043 43237 118250 54744 307432 98857 121572 135281 157092 190038 239761 233377 152851 391323 192170 117494 254934 265917 175865 CORTISONE (CAS# 53-06-5); (M+CL)- 5144 4636 4612 5261 11384 11363 15526 17336 7766 10154 6283 12101 11142 10436 11737 3773 12647 6691 11451 9326 8443 11976 13108 13931 10867 16599 15272 6784 13227 21666 16793 CORTISONE (CAS# 53-06-5); (M+HCOO)- 20078 18853 17311 18777 34919 38569 52581 54902 27651 33765 22651 46744 38166 35253 38228 14530 49364 26317 43097 31886 27862 41098 47087 46564 33933 55780 49796 20961 38657 55924 53323 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 33441 33028 34241 34238 44500 47472 44916 42038 40490 33064 45961 46224 37512 53355 99138 38001 19674 38729 32737 52275 41991 32567 45389 45833 40241 51457 63927 47361 38768 49101 53166 41213 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 7497 14261 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 50759 82036 50996 42587 71791 55610 60031 26911 37781 57016 51533 48121 55173 36377 59806 60667 38111 48547 57416 57607 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 50759 82036 53607 42587 73131 55610 61229 26911 37781 58040 51533 48121 55173 36377 59806 60667 38111 48547 57416 57607 D-LYXOSE (CAS# 1114-34-7); (M-H)- 28709 21712 68644 41382 54314 44100 34561 37454 49429 36393 41752 34710 22078 21790 52520 31962 5555 29796 43655 62453 33390 34101 53135 53080 31102 42470 53685 24720 43035 58322 53447 D-ORNITHINE (CAS# 348-66-3); (M-H)- 12606 12756 16923 17030 15822 15086 14971 15128 18249 15059 15400 10733 16078 17373 11107 5310 7404 19923 17331 19110 12348 24824 32766 19551 18376 21532 22471 23249 16794 16537 16935 DECANOATE (CAS# 334-48-5); (M-H)- 6342 15570 11789 18695 33539 27464 27163 25408 18446 19620 40801 23245 17900 18395 21860 23790 14208 23115 15235 20378 19328 18295 39433 27987 27781 28729 31407 26208 18604 21134 27826 26866 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 269142 307799 471434 493103 442508 490681 387653 470878 626627 612446 322773 398551 28104 96913 395062 526842 299299 89877 565584 572595 393378 913231 595375 591550 531107 419550 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 34139 7984 8011 12774 15499 15790 19444 12799 10788 16902 10022 28866 13988 23982 17413 4242 18247 14680 20387 27367 17367 44505 26865 21720 55710 34207 20921 3145 16210 19548 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 2641 2552 6334 1433 2466 3904 2054 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 14518 52132 22573 15968 113548 47183 77569 29838 45122 59639 35141 22332 36090 19712 14956 76797 30375 13105 128936 39321 32282 55279 108204 8099 68458 7751 19114 134982 94772 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 2194 1623 1809 3102 3068 1627 2952 2038 1442 2231 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 27723 18433 21765 28721 18846 14972 11692 11845 16088 15972 6132 1601 8566 15424 16891 23006 19716 24426 14561 27080 20231 20386 22300 17107 20822 20753 DIACETYL (CAS# 431-03-8); (M+HCOO)- 5771 5168 54123 27528 10423 6883 9788 7215 7615 26662 10035 8736 12847 27643 11328 10108 8490 9294 8268 50001 42739 8970 11349 17188 51252 8829 10817 13076 9604 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 829863 441316 576282 691804 1654578 1757277 1221159 736534 1581290 1389355 1285625 1538811 1144283 1486510 976089 832472 415665 1264518 644199 950738 1182685 807739 1598253 843649 2884979 3108122 2552880 1644367 920091 2379477 1806974 1947585 EDTA (CAS# 60-00-4); (M-H)- 3068064 18300000 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 11000000 7396259 10000000 17600000 13200000 14900000 14100000 9175349 18600000 12400000 18500000 21500000 16200000 12700000 16600000 16300000 11800000 17800000 11500000 14600000 15500000 13600000 11900000 11800000 17500000 17000000 26200000 12700000 17100000 19500000 15000000 16700000 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 23753 19938 28792 31452 39943 41263 41044 37453 37161 35408 35833 36045 30199 30184 36570 29187 9246 26117 28608 35704 36990 28140 31003 36935 38270 33385 42760 44972 23929 46951 44222 40971 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 354353 300623 451294 419945 553094 542617 539558 528858 484648 532572 551186 540602 416736 439519 523944 450453 131850 369076 420226 517470 521759 404389 477124 485028 491832 430119 558080 539435 283000 526482 529299 509335 ERUCIC ACID (CAS# 112-86-7); (M-H)- 4907 7027 9241 26545 8699 12305 23661 7483 19351 15066 24225 43617 12219 10663 20425 13126 6365 24907 7601 14500 20169 9776 23752 20511 26023 16158 51192 12815 10608 24781 10595 20906 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 3457 21602 13648 19270 28609 11945 9392 20570 13650 12643 12749 1566 22332 26655 79029 59648 18080 14099 11382 13803 26219 13627 22681 13282 2715 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 5211 8354 6348 4407 5996 7589 7951 6905 8571 7314 8701 7595 7783 9190 9320 1642 6639 8449 7164 8616 10962 10320 7184 9375 10026 8909 9097 10082 8422 GALACTARATE (CAS# 526-99-8); (M-H)- 5062 11766 6593 1863 3903 10592 6081 2338 8537 94583 4419 4033 1812 33133 4683 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 15911 16573 30319 15126 11591 11263 11216 49789 11302 11606 11593 9948 9690 8872 11124 9024 10730 6895 10052 9326 8128 14220 10413 19188 57075 9211 18082 14145 4776 8241 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 5771 5168 54123 27528 10423 6883 9788 7215 7615 26662 10035 8736 12847 27643 11328 10108 8490 9294 8268 50001 42739 8970 11349 17188 51252 8829 10817 13076 9604 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 55174 864755 844368 1609616 1414709 1392474 1469798 1015429 1490619 1151993 1641372 1683410 1458845 1291263 1512411 1581664 1263717 1613914 1148503 1329805 1453060 1202419 1551841 1386515 1596954 1556411 1628355 1387032 1414060 1626124 1594860 1573210 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 1166 1509 1830 2172 2462 2365 2423 2337 2569 2380 2785 1820 2410 1657 1171 1732 2459 2597 1206 2624 2185 2088 1885 2893 2232 1939 2246 2029 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 13074 12006 15322 14173 17737 18673 19419 16965 17007 18164 19162 18599 13770 14464 17349 15017 4693 12979 15373 17418 17854 14796 15812 17116 18141 15871 20281 18242 9615 20614 22038 19767 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 182085 164095 222531 171072 267997 264640 268863 265138 246492 264534 272871 273935 209591 222125 263743 230107 71159 190789 221614 260787 268220 207278 240259 248846 251441 215239 289776 275365 137361 240468 266296 246853 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 5503934 8218481 6045525 7429015 7123876 6216418 6708971 6626011 7270895 6586838 5977430 5883988 5991621 5811701 6039081 6915558 5878857 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 5062 11766 6593 1863 3903 10592 6081 2338 8537 94583 4419 4033 1812 33133 4683 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 50007 82036 50996 42587 72251 55610 60453 26911 36943 57457 50941 48121 41755 55173 35830 59806 60667 38111 48547 57416 57607 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 15911 11553 30319 15126 11591 11263 11216 49789 11302 11606 13260 9948 9690 8872 11124 9024 10730 6895 10052 9326 8128 14220 10413 19188 57075 9211 18082 14145 8543 8241 GLUTAMATE (CAS# 56-86-0); (M-H)- 5367 18270 10783 GLUTAMINE (CAS# 56-85-9); (M-H)- 109487 101179 91759 80995 147340 141919 138599 148782 132302 129896 122139 128848 131232 121307 96208 70079 85683 131986 128691 108630 111909 228080 220050 116491 111216 151879 159090 90748 121652 134691 120439 GLUTARATE (CAS# 110-94-1); (M-H)- 5771 5168 54123 27528 10423 6883 9788 7215 7615 26662 10035 8736 12847 27643 11328 10108 8490 9294 8268 50001 42739 8970 11349 17188 51252 8829 10817 13076 9604 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 62371 68463 38137 63505 9543 91664 162578 67747 88112 94459 75678 97384 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 23954 16721 30523 67352 6954 35215 5492 53054 49076 16288 13735 9477 70581 6612 32216 33932 38215 14080 10984 62820 12470 55637 52183 80442 5189 4149 9601 10633 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- 3436 4161 4706 11485 11371 11702 3357 8082 9339 6047 4832 8369 1701 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 187403 95929 161976 457558 276795 364090 407348 179185 340016 295942 475529 478274 358678 381564 358902 418082 132522 269132 151745 336164 406118 192227 295921 233526 408577 416289 584878 256411 295014 105984 491021 482086 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 3243 2710 9319 12711 12240 17034 10805 18597 12891 14885 14959 10465 11804 17322 12004 8364 14830 8868 9933 11806 9854 17807 14156 11966 6020 10364 13614 8928 11218 12985 15290 HIPPURATE (CAS# 495-69-2); (M-H)- 72044 107376 405096 37239 102423 70863 110919 52747 314603 440595 405367 44465 139495 90778 50306 50337 55555 119747 191527 263402 151315 3414144 133109 119982 211635 265341 268666 373276 171776 224582 234550 298861 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 717887 444690 433312 438564 353033 451346 462885 486262 467676 779677 443771 433198 430300 461918 446727 430401 313333 417080 582059 432571 435020 319853 355186 330518 436691 196745 390486 774086 425323 417846 479201 428955 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 13679 15042 8946 17515 29414 17081 1256 11739 8233 25419 22771 8974 16249 15839 21808 IBUPROFEN (CAS# 15687-27-1); (M-H)- 633130 1766 2338 66425 14523 8886 8308 7300 6998 4482 2679 86160 1890398 4231 7434 2569573 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 107519 41665 3971 4474 3115 1883 2010 20195 625818 1459 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 2581 2470 3696 12283 13785 6140 5417 6241 2795 4634 5363 3075 6736 1356 2701 5408 4460 11165 4820 4911 8044 4405 6414 5165 7654 12405 5400 INOSINE (CAS# 58-63-9); (M+CL)- 36282 INOSINE (CAS# 58-63-9); (M-H)- 7242 1618 4532 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 31145 28341 30613 38977 32470 32478 34293 31566 22828 40108 22877 26120 31995 40439 35936 34994 41464 27387 43209 39256 40441 39428 33805 ISOCITRATE (CAS# 320-77-4); (M-H)- 5659894 8218481 5868838 6045525 7433212 7503930 7034502 7246474 5801871 6153647 6342468 7380796 6068872 6237608 5313862 5483624 410526 6303095 5859255 7465843 5545784 6216914 6844846 6025160 5989514 8563341 9257870 6512887 10700000 8437579 6952894 5752022 ISOLEUCINE (CAS# 73-32-5); (M-H)- 210471 176723 204612 309392 279952 289511 287443 252228 314670 302406 254376 301104 271201 72694 213762 206964 199908 268081 250587 266602 318199 237968 128373 92478 293143 127188 328340 238612 KYNURENINE (CAS# 343-65-7); (M-H)- 10423 10152 16257 15523 12541 13372 8379 10769 8077 6621 13251 12256 8082 9488 13288 11278 2544 8588 6624 10424 11187 9065 5970 10527 9290 12043 14440 7380 9032 14607 10326 L-ARGININE (CAS# 74-79-3); (M-H)- 2731 2971 4538 3486 2992 2716 3168 3440 3634 2612 2498 4830 3642 3813 3677 1935 3206 L-CARNITINE (CAS# 541-15-1); (M+CL)- 6636 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 12388 13718 16923 9837 14708 14883 13635 12731 10460 18207 20046 17041 9129 13530 22734 12249 11768 17824 14299 6077 11796 19447 18266 9409 17268 14408 22923 10954 21452 24041 19518 L-GULONATE (CAS# 6322-07-2); (M-H)- 50759 82036 53607 42587 73131 55610 60385 26911 37781 58040 51533 48121 42506 55173 36377 59806 60667 38111 48547 57416 57607 L-HISTIDINE (CAS# 71-00-1); (M-H)- 47470 42293 42821 39490 64885 68775 44013 47741 52783 49324 51532 45823 46092 53984 46283 37276 22720 43394 51702 51254 54447 42256 43368 58349 57892 38352 56915 62406 40918 54856 56237 43161 L-ORNITHINE (CAS# 70-26-8); (M-H)- 12606 12756 16923 17030 15822 15086 14971 15128 18249 15059 15400 10733 16078 17373 11107 5310 7404 19923 17331 19110 12348 24824 32766 19551 18376 21532 22471 23249 16794 16537 16935 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 412584 147681 219994 116704 201717 123614 119047 66807 82878 173645 175172 71589 160553 79333 138016 94743 176656 183676 222618 116626 199567 92199 103519 44430 120869 79604 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 15995 13293 14767 1522 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 30938 28300 37417 30971 37697 43573 46353 44072 43034 46251 47752 48558 38124 41270 49435 44713 14531 33849 38547 47284 48880 40968 45256 47433 41962 49420 48928 28972 47321 45937 38414 LACTOSE (CAS# 63-42-3); (M+CL)- 27127 29049 11226 34895 21051 29510 LAURIC ACID (CAS# 143-07-7); (M-H)- 56106 67475 98061 121950 157498 151414 132376 94503 170811 122052 273508 172028 100295 91838 115958 110763 68919 107006 106429 140732 98588 97949 147480 126555 159983 150884 152176 155653 108981 145248 200002 207360 LEUCINE (CAS# 328-39-2); (M-H)- 210471 176723 204612 309392 279952 289511 287443 252228 314670 302406 254376 301104 271201 72694 213762 206964 199908 268081 250587 266602 318199 237968 128373 92478 293143 127188 328340 238612 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 19004 37541 30985 60506 98244 97936 136785 80780 118074 63115 60599 60990 88697 93437 85261 88540 61023 120887 67066 84266 82592 86397 81445 81302 66734 78042 58454 58125 76950 118202 87918 108354 LINOLEATE (CAS# 60-33-3); (M-H)- 7438455 6353386 8132163 13100000 9697870 11100000 12400000 7465734 13100000 8816781 13000000 14200000 11800000 9729910 12000000 12800000 7224689 12000000 9364044 11200000 10400000 9215688 6927333 7775849 11300000 11500000 15400000 8748036 13500000 14900000 10600000 12000000 LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- 2619 1600 3688 4280 LYSINE (CAS# 56-87-1); (M-H)- 28870 2359 2468 2228 1579 3298 35876 26622 20438 2001 2140 34346 3406 23692 2527 4429 2219 2583 6634 3344 MALATE (CAS# 97-67-6); (M-H)- 71361 219589 85289 107669 160838 98150 95011 72794 162368 120610 63644 117007 230987 162984 228789 134470 228742 163223 MALTOSE (CAS# 69-79-4); (M+CL)- 27127 29049 11226 34895 21051 29510 MANDELIC ACID (CAS# 611-71-2); (M-H)- 1316423 79810 3454 34494 16675 1453618 10147 6762 4113 13945 1332841 6649 6477 6791 8580 12475 4239 5892 6063 9594 21723 59271 6368 6555 9149 11988 125808 22543 7058 5926 MELIBIOSE (CAS# 585-99-9); (M+CL)- 27127 29049 11226 34895 21051 29510 METHIONINE (CAS# 63-68-3); (M-H)- 11989 15632 7659 5507 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 1469 1225 1106 METHYLMALONATE (CAS# 516-05-2); (M-H)- 79357 74989 94108 66251 128169 117639 93725 104047 84447 80799 112260 96793 76514 80146 138482 90724 35524 87403 70371 90830 100882 102164 96056 102774 108834 120329 97475 141729 100678 108757 114052 76215 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 8465 10912 22980 12640 11464 16411 19447 18105 15827 7397 10595 11404 12446 2071 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 21797 6972 22836 17247 22003 20824 20180 9707 18695 17314 11537 17985 15513 14746 21917 6005 12780 22321 15102 12332 4893 15031 22295 23325 47132 24150 14768 19598 8231 15756 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 502272 416560 625961 1142422 1081001 1053348 966418 558615 1265057 744296 1924728 1677736 839596 605334 1041417 955479 549646 1138661 726041 873340 743100 621803 1056958 919754 1276892 1143212 1550889 1127699 800242 1145636 1367160 1521105 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 55824 43440 140245 184843 173538 201445 77424 31498 433436 171798 562394 392410 86786 46707 107529 109137 78977 175056 161384 124117 48931 48996 134966 90428 198092 137603 150477 157756 52719 82345 102514 91965 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 2523 1121 3049 3568 2056 3894 3190 1385 1555 1650 3015 7177 4824 8764 2549 3015 2944 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 6513 5663 5085 7760 9733 9209 9353 9629 21918 7621 4258 5651 6842 10177 9235 5160 7723 8429 8095 7645 9986 9016 7902 8691 12566 8560 8534 8357 9474 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 5367 18270 10783 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131033 105860 200497 145887 169351 186813 140757 163637 234741 230176 149835 151202 123050 146705 161746 133469 50918 126887 158404 159512 158000 130833 145675 137659 203751 152149 174801 163508 136068 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 31350 25945 26252 29111 35147 44212 19307 26167 33713 25244 23986 32344 36602 49343 28465 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 2732 2753 2447 2602 2503 3075 2495 4579 42119 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 2705 2160 2702 2569 3025 2370 2423 4605 2623 2190 1085 1295 2283 1672 1107 2478 2629 10978 3309 2911 17904 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 80196 32768 18703 15981 56679 34732 69516 20839 13020 25666 19107 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 10831 9073 10341 9936 6755 7540 10336 8140 11446 11016 9433 5385 8308 11993 11686 4573 19335 7685 10109 7587 8924 11729 11182 32929 14651 4411 8612 6579 8256 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- 1099 1304 3037 4075 1975 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- 4553 3703 6411 18599 12511 8063 11169 15375 25089 7546 2115 2894 6219 2852 2846 11875 17480 13574 23435 9045 10616 6775 8252 4824 8736 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 5367 18270 10783 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 1857 1332 1434 1203 NERVONIC ACID (CAS# 506-37-6); (M-H)- 28953 33897 50432 95697 70745 88968 101732 52781 67132 62302 81647 134284 72029 65041 132215 94549 39461 91206 39239 85436 98288 67934 89976 96366 71123 67311 124070 66511 48864 128557 59344 87300 NICOTINATE (CAS# 59-67-6); (M-H)- 2019 2544 1588 NONANOATE (CAS# 112-05-0); (M-H)- 2979 3549 5370 7407 6739 7364 6290 6684 6856 6940 6427 6327 7448 6113 6379 4714 5548 6199 7477 6264 5620 8785 6719 7834 7134 9136 8646 5915 6586 7225 7544 NORLEUCINE (CAS# 327-57-1); (M-H)- 210471 176723 204612 309392 279952 289511 287443 252228 314670 302406 254376 301104 271201 72694 213762 206964 199908 268081 250587 266602 315012 237968 128373 92478 293143 127188 328340 238612 OLEIC ACID (CAS# 112-80-1); (M-H)- 11000000 7396347 10000000 17600000 13200000 14900000 14100000 9175122 18600000 12400000 18500000 21600000 16200000 12700000 16600000 16300000 11800000 17800000 11500000 14600000 15500000 13600000 11900000 11800000 17500000 17000000 26200000 12700000 17100000 19500000 15000000 16700000 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 2681 2948 3175 3655 4115 2851 3277 3664 2551 3334 3761 3129 3167 4264 3490 3257 4312 3366 2975 4708 4423 3821 3082 3861 4390 2850 4071 2963 2663 3878 4265 4395 OMEPRAZOLE (CAS# 73590-58-6); (M-H)- 90953 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- 520970 84283 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 218503 231934 192352 137137 199320 194477 202511 195740 187890 123897 94779 108883 97402 140720 132399 117773 93430 139199 44594 71689 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- 2199 138115 884293 52654 2989 805751 344482 33168 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 283793 2185716 2262 5178035 1301886 291715 3067056 44947 3389212 5124 1050096 PALATINOSE (CAS# 343336-76-5); (M+CL)- 27127 29049 11226 34895 21051 29510 PALMITATE (CAS# 57-10-3); (M-H)- 3881767 3428229 3676293 7054168 6134080 6760319 6852249 4876235 7274540 5316475 7695625 8513714 6391026 5853793 7046516 6945750 5657167 7655594 5015222 5989152 6565942 5397943 7233005 6323327 7669406 6795033 7827397 6314352 6322219 7289671 7479721 7189909 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 2579539 1009569 2565447 4524727 3064901 4038911 1440296 781811 6188576 2760839 6692443 6808100 2764593 1289262 3076527 2878508 2516983 5417033 2359476 2662153 1853915 1342015 2058082 2579168 4890740 4400367 5985476 2996535 2396954 3452371 2603786 2748609 PANTOTHENATE (CAS# 79-83-4); (M-H)- 34777 24659 39402 34234 33680 34185 34100 18819 41467 27362 29515 28284 24279 21052 27779 29778 12613 29409 39921 38906 21196 13598 29208 17810 80728 70243 22052 22758 46923 52155 35488 PARAXANTHINE (CAS# 611-59-6); (M-H)- 96614 93134 357846 302256 889254 697424 5515 6406 76045 80628 689495 159198 41616 46537 42569 125534 318426 153502 156237 260402 468735 5362169 6343 4601305 16103 247571 235051 234389 9281 48639 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 78659 95925 113097 79056 136568 134340 117210 126160 86714 89858 174039 128628 62267 68731 130618 107048 33686 109983 90145 88339 129886 100363 126596 199292 93598 89706 103914 119843 65689 112826 129346 83046 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 2061 3638 2473 3675 2925 2171 2948 4450 2008 4960 4580 3807 3456 3890 3884 4831 6128 3923 2327 2048 3123 3802 3459 PHENYLALANINE (CAS# 63-91-2); (M-H)- 550501 548755 703907 854919 777272 815828 606800 654879 656163 447368 823623 536711 631308 460448 809842 579191 181671 662807 565774 587042 711775 702136 561666 440432 718091 492929 777053 661970 420785 472713 713925 531672 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 3591 3617 4468 5435 6859 4085 3938 6578 5518 4878 3758 7161 5479 3311 5776 6337 4190 3265 1510 4530 8191 2729 4190 5937 PHTHALATE (CAS# 88-99-3); (M-H)- 3830 4975 5816 5139 7281 5329 6265 5671 2993 8911 5440 6838 5771 4498 3631 4761 5705 6285 6173 4929 6001 25326 5206 3353 4273 2747 PHYTANATE (CAS# 14721-66-5); (M-H)- 27012 19432 48861 39754 81713 65945 63140 79369 41398 40811 91914 59154 46230 46923 35277 43207 19946 40792 35320 57324 44857 39728 73200 53766 58432 32181 118233 52346 33853 102257 61608 102167 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 2019 2544 1588 PROPYNOATE (CAS# 471-25-0); (M-H)- 22833 18461 44786 27493 28066 21680 25613 35493 8343 24418 29444 34024 41619 37665 39481 29222 43128 PTERIN (CAS# 2236-60-4); (M-H)- 24223 14416 1121 3121 11904 3410 4146 16142 24504 17255 2209 54748 5365 22814 11366 2283 PURINE (CAS# 120-73-0); (M-H)- 41510 58044 40705 10064 64313 81967 26592 61968 25371 24214 114015 30092 13501 15575 22888 42206 30467 16389 21317 33077 54033 25895 RAFFINOSE (CAS# 512-69-6); (M+CL)- 14148 9631 9744 4615 17915 2781 22729 8923 16360 20047 2505 14989 7936 30224 28607 4301 27003 13354 9580 6394 13339 1974 15911 11544 21022 11424 20438 13268 RETINOATE (CAS# 302-79-4); (M-H)- 9239 12047 8346 29497 65692 12719 4440 3998 9681 3590 7394 5680 4922 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 4332 4625 4307 2749 5377 1235 6353 6660 4319 4499 SALICYLATE (CAS# 69-72-7); (M-H)- 48668 12896 6279 6892 21181 40199 14423 218914 101115 87800 90146 16676 156126 65950 14791 9136 5092 445909 47371 23048 106432 185754 28608 19583 23643 20611 12463 20342 21700000 285045 30734 24111 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 14000 1031536 SEBACIC ACID (CAS# 111-20-6); (M-H)- 10907 9968 13055 15102 14332 12383 12025 10365 15244 15819 12964 13071 21272 17399 11391 12452 16083 14737 12975 11515 13157 15177 16819 18425 26982 17859 12679 19076 17623 14779 STACHYOSE (CAS# 54261-98-2); (M+CL)- 3515 3340 2202 5678 10263 10119 3148 1965 5935 2955 STEARATE (CAS# 57-11-4); (M-H)- 3578046 3255143 4157413 7792206 7091409 6515191 7341049 5191865 6946998 5469152 7854686 7907289 6212212 7123886 8040014 6934129 3222446 6600889 4318470 6363786 7860652 5944256 8214934 6755666 8347315 7387634 9734180 6214842 6307490 10400000 6745266 7551450 SUBERIC ACID (CAS# 505-48-6); (M-H)- 9246 8649 13318 11649 14724 14509 15821 13537 11319 10498 15901 13305 12161 13644 30000 13570 4611 11227 10067 16612 15467 10326 13255 12173 11331 17792 22660 15209 15175 16892 12784 SUCCINATE (CAS# 110-15-6); (M-H)- 79357 74989 94108 66251 128169 117639 93725 104047 84447 80799 112260 96793 76514 80146 138482 90724 35524 87403 70371 90830 100882 102164 96056 102774 108834 120329 99474 141729 100678 108757 114052 76215 SUCROSE (CAS# 57-50-1); (M+CL)- 27127 29049 11226 34895 21051 29510 TAURINE (CAS# 107-35-7); (M-H)- 18825 23952 14080 17832 16200 25895 18423 19689 28398 30600 20984 24326 5753 16259 24075 14374 19721 22701 19669 16006 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 92359 93134 357846 302256 882078 697424 5515 6406 76045 80628 689495 159198 41498 46537 42569 125430 318426 153502 155637 260402 468735 5362169 6343 4601305 16103 247571 235051 234471 9281 48639 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 5367 18270 10783 THYMIDINE (CAS# 50-89-5); (M+CL)- 2207 3043 2239 1464 1594 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 8109 5707 3178 8185 1828 1416 1103 1894 THYROXINE (CAS# 51-48-9); (M-H)- 3252 3089 3711 4026 4626 5478 5162 4833 5508 6269 4839 4723 4517 4347 5977 6154 4118 2553 4514 5280 3791 2201 3117 5861 6427 9225 9057 2251 3420 5260 4521 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 273764 628444 323083 354276 350799 354423 302067 264978 261549 330570 444365 580308 228293 257155 329818 390657 375607 611713 225882 275933 313463 441364 423162 427208 332742 436280 685699 346470 347990 332039 418019 336853 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 11000000 7396319 10000000 17600000 13200000 14900000 14100000 9175122 18600000 12400000 18500000 21600000 16200000 12700000 16600000 16300000 11800000 17800000 11500000 14600000 15500000 13600000 11900000 11800000 17500000 17000000 26200000 12700000 17100000 19500000 15000000 16700000 TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- 1389 1740 1368 1689 1056 1020 1045 1081 1991 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 22660 37207 20431 32578 27568 51972 33995 40121 27981 43120 39052 37172 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 5091 9441 6622 10840 16045 16309 18583 15386 9945 8674 11271 11229 16827 18652 17876 18365 15810 14722 14622 13785 14110 15898 14281 11352 12629 16916 8447 12613 17632 16776 19428 18269 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 8956 4479 9668 20840 13362 11723 11116 10226 12590 10678 17873 14660 10151 10102 12860 12138 16770 24781 10195 11722 10435 8886 12537 11050 13298 12727 15559 12948 8633 11759 13876 13179 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 761207 767527 663322 692094 988269 1110148 922403 728222 1030296 918244 228761 979757 864605 1027228 1157914 261964 602489 814939 723974 63204 919214 687478 567598 929452 572482 746731 887269 688932 TYROSINE (CAS# 60-18-4); (M-H)- 328546 584033 346037 294079 385078 358111 268307 320984 431533 318435 411566 377901 257811 243472 320178 297297 177136 335711 215277 228758 317994 408489 219764 297724 357521 254657 244431 247437 244701 242183 350240 239334 UNK_1097.5594@8.006914 2739 16030 1014 1001 1784 UNK_110.0368@2.5412998 17456 11499 25509 5243 68952 89022 16729 16643 37523 38005 35143 6614 12729 5566 15654 11715 2353 7330 24860 23931 12063 25533 13437 23035 17196 20125 69656 19971 35250 33318 27632 UNK_113.0484@0.83048505 110975 72293 109072 141372 166402 148937 140992 159782 196373 197538 100968 204140 140849 21217 128946 153684 162556 96170 167266 108516 38772 161928 209061 54712 192164 UNK_113.9942@0.71882355 231942 190265 137137 199404 194477 202570 195740 94837 132399 140849 49927 73873 UNK_115.9956@0.5126364 60396 60081 72129 66605 65477 69127 82047 75972 UNK_116.0475@2.282512 318090 342337 342197 296638 392457 466647 552868 427687 331113 378265 597803 469278 431581 431214 609733 485468 158301 448976 306206 397231 491347 386009 587780 618323 443459 436847 536951 551649 305612 445247 486488 406581 UNK_117.9943@0.51091427 10897 10587 12122 12072 11107 10053 8856 8967 8873 9492 10264 9472 10640 6226 11303 11228 10144 10526 11460 10420 13025 11076 9992 9698 10557 10236 UNK_118.027@1.2947072 81867 76359 97447 68044 130733 119741 96550 104923 85902 84738 113239 97996 78714 82685 140761 92634 36635 88815 72534 92052 101791 104437 98313 107387 111724 122529 100847 143531 97748 110372 116400 78676 UNK_118.057@3.4916208 936129 48081 292228 UNK_118.0622@3.3160467 608350 338388 818689 604986 617504 738423 752615 427397 395093 471560 71484 80331 555932 668152 403730 201477 498949 94867 585370 624564 352563 366389 130964 170088 705583 753276 600592 378843 631161 417353 57918 730842 UNK_1213.7126@0.4952751 5145 4760 4844 5427 5177 5178 4740 5292 5551 5421 4718 4833 5884 5091 5908 4052 4147 5764 5677 5320 4692 4857 4899 4539 5428 4930 5519 5868 4471 5353 5497 5252 UNK_122.0373@4.8860645 11848 7114 21351 15255 8216 14371 9788 11261 13124 10277 9393 10019 10488 9230 13915 7231 3221 6645 13808 10883 10257 8189 6978 6590 9892 13896 11207 9070 11831 17887 10045 6582 UNK_123.0322@8.441115 6459 6082 7984 6785 10149 10108 10543 11696 9961 11595 11180 11131 9813 10158 13767 9492 3144 7280 9098 11725 9951 10545 11857 11787 10579 10986 11787 11188 4900 11246 12924 10153 UNK_123.0432@4.3557806 3461 7065 6673 3176 52752 43098 2423 1568 UNK_124.0522@4.721877 32494 27933 16619 10433 53998 37935 7767 11122 16931 10302 43988 10417 6610 67483 35114 11175 13585 12796 13346 18544 40296 21842 3904 22057 25158 UNK_1245.6556@0.5123871 11710 17558 7519 12270 18659 20064 20488 19047 8206 13286 14179 12717 18904 8522 18543 12758 9251 11588 18386 19324 17150 9406 16790 12878 UNK_125.0229@0.97123104 127815 126207 84896 92581 92914 95699 93579 109698 76436 87605 128362 115501 94978 88841 105199 92256 48564 86319 75767 106765 89368 94388 78932 67673 105121 117496 86239 100509 123735 110941 UNK_125.0468@3.4165378 4238 3813 5837 18497 12099 9008 13847 16174 28421 7012 4046 15082 18698 13496 24343 10584 11369 9619 7736 4955 8559 UNK_126.0312@3.8072386 4436 3690 5351 8298 9073 6217 3438 1869 2458 2570 14403 7006 2231 4277 5106 5046 1833 2488 3230 24122 28814 4872 6402 9281 9011 2226 2944 3875 UNK_127.0095@4.798252 2842 4248 6201 6596 3060 3606 9487 10189 2149 3900 2378 3328 9464 4457 8729 13613 10862 6960 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UNK_131.0733@9.426305 12119 10156 2652 19303 12145 9576 7264 12634 7475 1438 13697 9220 11443 8249 6613 6672 15297 18856 11229 UNK_131.0941@1.5523715 210582 176957 204719 309674 280345 289953 287768 252677 314973 302653 254928 301831 271842 72694 213762 207358 200115 268785 250941 270478 318372 239636 128399 92638 293450 127444 322977 238953 UNK_131.9518@24.567886 21780 30155 187784 233737 206813 219680 195112 200506 229494 20525 198034 177624 47248 170828 198215 195211 169662 158626 173309 154439 172226 116269 152377 UNK_131.9737@0.49648792 93871 94621 96561 97636 99416 98763 95342 92155 100434 107025 98282 102246 99847 101553 131023 96868 75956 98260 95210 103544 89702 97570 102651 101857 89308 103660 94871 103088 96083 103149 97463 100734 UNK_132.0424@2.0247495 2313 54705 27727 11115 10644 8236 27300 12384 9735 13897 26365 11568 2989 9194 46484 41793 13383 18505 52252 8980 9663 13523 10794 UNK_132.0786@6.2185655 34119 39546 46486 41077 48034 45319 59946 98215 30929 40365 81614 68997 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1444 12701 3211 2864 6209 4032 3953 1784 UNK_1361.6346@0.49234164 19067 19923 25591 26889 21424 21159 25841 19876 28296 24194 20145 22061 20722 28070 37252 18555 22116 25554 19145 20960 24371 20044 25867 21554 16159 22180 20323 22024 18508 25679 20289 21174 UNK_138.0316@8.1766815 48617 12896 6269 6892 21223 40199 14340 218763 101960 88086 89915 16676 156037 66393 14729 9191 4913 441813 47325 22777 106173 185597 28608 19203 23420 20611 12396 19792 21700000 286797 30554 24334 UNK_138.0444@5.2919383 27264 24926 35943 31436 34257 40023 42131 39556 43135 46388 43567 48640 38350 37285 49435 41034 12397 30131 38547 47341 45054 36635 41665 47490 38311 45726 45212 25665 43761 41734 33907 UNK_139.0267@6.9608974 75564 59769 88892 72969 88938 82793 87059 91664 75835 84404 86891 111781 244130 78487 94175 83792 26420 78126 83706 99046 94190 74289 101238 100732 94926 91244 101857 104278 53876 95451 104441 91607 UNK_144.089@0.66090333 238557 256725 252107 238172 230391 266739 254188 239709 117943 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UNK_149.9565@0.47954997 8204 8306 7896 8607 3772 13340 2730 8144 10371 8440 9853 3155 14618 2833 13611 12345 UNK_150.0537@0.623244 89578 76973 162463 100431 132774 117259 77313 88884 129383 102258 116720 92812 70830 79312 103392 81955 41586 70887 107716 116985 81322 80907 83524 119767 79061 110260 111555 113980 66595 67867 124913 119539 UNK_150.104@12.872803 14280 1721 6667 9717 7109 9083 9721 2942 5571 5893 53698 105489 UNK_151.0633@2.4393325 139971 379607 353147 441128 141491 160167 11560 752624 391800 UNK_152.0338@1.2365261 30142 35591 37500 36325 37787 29533 23495 90086 72489 23990 28318 81825 57857 21719 52567 31323 37769 35553 29896 42262 50310 24008 23114 36387 29670 30923 43146 30773 35070 UNK_152.0471@6.828163 1318180 78879 7960 37773 16585 1452833 8440 8714 17133 22149 1331846 4948 6621 5692 5790 10470 42951 14331 18498 59253 167456 144196 4792 35351 45560 11783 8443 28523 129313 57178 6269 8292 UNK_152.12@15.645987 9303 8266 20442 10493 5588 4972 4827 6791 4917 7697 5127 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23322 10027 21471 24369 19530 18084 16176 28521 24143 19959 33828 8237 13643 14876 10252 18565 17385 16980 10379 23737 21399 9678 16281 17323 21151 UNK_972.1232@18.864708 10747 10507 13050 10453 UNK_972.5301@24.069794 8462 8720 15422 7934 10653 11471 11338 12871 15380 14542 8505 7829 13118 10258 6797 11832 16459 16243 12054 9820 11141 14941 12786 12661 10519 UNK_973.1469@0.816343 73091 72580 63272 83235 62334 63252 65327 69614 68413 66358 65402 82258 75952 61657 96280 75703 73306 63452 82879 61496 69506 71269 51390 54491 53175 58932 62710 UNK_973.2623@22.03572 14300 27015 23608 25428 41035 29694 50333 40827 39618 43394 39688 39395 28634 36591 36835 32193 21392 30894 42466 43333 27768 32684 41566 44754 32224 17431 33837 40155 21690 21499 26438 32426 UNK_973.263@21.907005 2640 7075 8011 7897 12757 7887 16156 13766 11538 14800 14667 14906 7065 9990 9693 9275 19599 11192 12216 12129 9054 9391 14153 15377 12170 3426 12072 12652 21569 7499 6657 7888 UNK_973.5491@24.608774 19152 16428 18090 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94982 64385 39454 39783 64878 20870 30182 45658 38202 UNK_982.6586@26.722164 5101 7022 10222 23063 18702 16021 18236 11358 16998 17349 17664 16699 9535 10612 14514 14354 3373 3608 6929 34305 5300 17444 5921 19208 7335 1952 1013 7292 3937 8593 UNK_983.5315@24.539824 23902 30685 33017 36431 37574 35460 34131 32492 32970 36195 38845 35419 27644 41269 35006 25279 34179 23799 25457 36659 29004 45444 39320 41061 26126 29386 26917 17978 30612 29988 30003 UNK_984.3679@22.703203 36023 31527 29828 31746 30624 32629 28564 22408 29779 26830 31287 31482 32416 27656 30081 31662 28110 32136 34024 36049 34692 29908 21364 26329 28369 28482 28144 25623 37685 32349 28703 28829 UNK_985.5473@24.840456 12845 12950 19297 21056 19272 15449 20002 17213 20488 20981 25389 23342 23678 19502 19154 25046 14958 17976 17638 16351 21892 21222 14552 16627 20463 20224 23801 23904 13225 14752 19274 22546 UNK_986.1796@0.69039035 89929 74726 91682 93790 95755 93440 90119 89226 93463 87462 90388 91693 91416 86901 80943 74202 28204 85523 94311 92399 83325 65906 85160 86698 73343 89776 81842 81374 59712 88134 83644 92725 UNK_986.4714@23.53706 7250 9116 10828 16375 17889 17167 11309 10170 13998 17223 21339 19159 13010 10851 16645 14741 7407 12895 13464 17590 17131 11972 21701 17353 14046 11833 16964 12355 8717 12848 12094 13626 UNK_986.6206@25.517202 5504 6424 8859 21363 13907 11956 15742 14904 16973 21194 17392 21546 14363 11969 19516 15526 7541 12857 11496 17241 20541 11843 14780 10954 12211 8840 12787 9157 4895 15322 7864 12703 UNK_987.5418@24.164705 73912 66847 50380 97550 112848 119749 134780 89076 154828 167570 107414 126993 141553 122398 77573 80716 73041 90598 94746 119649 113775 89012 112258 77213 155453 139700 173441 103750 106780 137383 142689 158062 UNK_987.54@24.024948 12388 15844 19217 22740 22822 22583 22458 24199 28205 26319 28310 28063 23128 27160 23533 19479 12975 20224 21196 22903 18847 14339 26324 26586 155453 18307 31915 29463 106780 135085 21951 23442 UNK_987.5661@25.160564 5874 11896 9814 8945 8727 14372 5229 5169 11737 14289 20609 19082 5663 6976 9202 12809 7354 18063 6956 3594 9121 13913 12878 8716 20319 9723 11770 13934 5319 9545 16061 UNK_988.4001@22.917532 34862 33271 30050 29302 31820 30452 27864 23511 26678 29933 25480 31404 26822 29921 25415 31693 33658 30512 33521 32098 32572 35398 30998 30558 25747 25205 32938 29520 28442 28801 27046 24161 UNK_988.6392@26.225616 4831 7771 9104 28880 15652 10440 16393 15098 19908 29569 16068 28894 12248 11091 24001 16024 5986 12861 8149 13880 33631 9117 17793 12091 13996 8810 10411 8279 3841 20972 6564 13461 UNK_989.2315@22.040623 9617 9999 12797 10076 15994 15280 14178 18608 16422 14070 12045 13885 13065 15145 12906 15168 13077 11514 11778 14560 17363 12619 13824 17906 8415 13717 12271 UNK_989.5563@24.41347 54705 24349 44423 50786 56063 34119 50480 48892 57381 29368 37836 29526 99619 62146 16713 54161 33002 24112 65995 66098 56071 65011 64860 57697 65029 24437 21269 61629 29999 51643 35135 61331 UNK_989.5568@24.368134 54705 41695 31352 50734 54794 61731 50498 48892 29515 56713 55846 54876 99619 60908 52074 54161 20981 47809 65647 51445 56000 67518 64804 56909 47007 56186 92984 61650 47684 51643 60395 61343 UNK_990.3865@22.701029 33193 28568 31080 32337 28705 30066 30304 21221 29857 24195 31103 32306 31847 27471 27491 32366 24387 31050 28466 32641 30442 29589 18578 24050 28255 27100 21631 22414 33107 23866 26637 29073 UNK_991.2456@22.343906 10398 7900 11290 9564 10864 12163 11897 11234 6431 9324 6202 8887 9276 13774 13380 7539 3065 10774 13602 UNK_991.5664@24.598232 33278 34458 26701 29857 40885 50260 38318 39479 56303 48623 32265 32030 38797 42720 22619 40490 35569 32550 36518 38485 47148 49675 25371 29805 33322 34595 32675 33585 29296 37175 38510 42497 UNK_991.5731@24.8417 124911 125347 125413 148158 130541 135694 130539 115685 141202 131410 140151 146113 179568 154107 137400 149875 101056 130426 122490 135010 159847 117187 126036 113098 156317 160830 151030 153435 79781 89935 147598 171281 UNK_992.432@23.149176 14849 15735 14234 25803 24138 21735 21877 12191 23456 16439 26434 28862 22455 22451 28817 26740 14350 25659 14217 19914 27834 19899 23895 21038 28567 26281 31366 17629 19343 27675 20113 22207 UNK_992.49@23.537334 19424 24457 26793 39398 43500 38883 24551 21364 38466 40561 50227 46086 27652 23877 40742 35485 16919 33934 29916 40967 39103 28239 50649 42887 32161 23355 39557 34264 15584 30292 29097 32390 UNK_992.6416@25.515005 48838 51644 76683 154045 106268 88245 125647 109819 136962 153916 124606 166475 108261 93043 138109 107367 63145 104151 91094 129288 160779 84420 111823 98807 93428 65123 100238 69253 49991 113114 58541 90254 UNK_993.2573@22.621655 4771 7593 8126 9447 9011 7970 8981 8519 9882 11574 8220 7835 6665 9072 9171 7666 6018 8092 8199 8626 9351 7664 9702 8390 9086 4786 7429 11122 6154 7213 7401 8943 UNK_993.5106@24.02445 3974 6310 13373 9788 6182 8905 9906 6227 9283 10738 8564 6477 6863 7953 6138 4204 5104 9257 9908 7471 5318 4540 6001 6660 5398 9550 4875 3723 6194 4843 9099 UNK_993.563@23.640797 7176 15062 12692 11253 13540 15999 6242 8626 4232 6220 8420 7532 10712 9768 3555 4310 6724 14954 5712 6127 3504 3390 8886 2632 4765 UNK_993.5882@25.158295 72316 128513 136755 125276 129379 141027 86382 92679 170117 134050 198032 153916 81683 104093 103432 124281 96351 167831 75768 70215 122896 132682 105080 95119 194789 98163 110366 171411 50887 71730 135997 134506 UNK_994.4183@22.915533 34238 31337 29211 31963 33523 31630 29437 25214 27512 33595 27416 30698 25266 30003 25196 25349 36087 27242 34564 33857 35670 37034 31722 31562 26046 30196 34266 30185 28566 36276 29024 25059 UNK_994.6572@26.227024 74038 89655 90824 178595 120272 96796 139448 124763 156105 174011 134308 184215 113717 96520 156134 170343 95472 109530 66708 112183 195841 89335 145821 103391 128321 73299 109072 66866 37691 111769 62610 107300 UNK_994.6574@26.469006 36931 56019 68681 65369 72761 48567 78898 70864 60443 60596 55255 40303 50626 49597 36507 46625 85682 46714 61764 52364 73507 29313 26748 52626 29063 41595 UNK_995.4733@24.526005 8430 9169 11500 8833 12941 9082 16035 15974 8795 12688 13833 15005 13608 12534 22083 18530 7474 11133 11627 23837 16275 10516 14162 15633 9996 6236 26183 19351 4236 11619 12120 15631 UNK_995.5147@24.778557 6572 7889 4967 7832 3727 3455 6131 6708 10165 12207 9710 5839 5091 4732 2976 6059 7128 1714 5917 4043 12700 4776 11940 8507 4037 6494 7512 9993 UNK_995.6058@25.675974 5012 12217 16731 13010 18642 17306 15624 9985 25835 22806 26203 20672 10277 12657 18866 18064 4514 22382 7384 12755 10671 17009 17986 13024 26294 9451 18354 25535 8058 10285 16904 UNK_996.0663@22.5594 16688 8983 13429 13730 11200 10253 10183 9687 10450 10312 11477 7188 11038 11277 15877 15182 10887 10243 10499 8322 7290 9880 9757 15062 11606 10412 13513 11478 8010 10119 UNK_996.1401@0.96140546 116126 106380 98206 101229 94478 99871 115841 101785 86573 95517 114378 104862 112136 105830 92908 85076 84615 96191 121118 134613 73832 86483 93902 86375 86126 115601 74881 100787 99114 UNK_996.275@18.851044 9369 50493 37660 52444 UNK_996.6177@22.061012 2474 2539 6242 2856 14293 7768 6347 7728 9727 6600 1371 5381 6398 4654 1850 6498 3950 5730 2071 2564 12040 15798 5471 3884 9814 4921 5715 UNK_996.677@27.434883 2928 2954 10813 21022 20869 18840 19506 12815 19322 15212 12539 10318 16472 10419 12807 13648 1944 8419 49833 9428 19690 10841 20238 8747 3182 8224 3976 12223 UNK_997.2636@22.052755 4888 10018 6774 10869 11649 12205 11018 10967 12275 12144 9918 9092 8543 9426 7814 11536 7368 7313 8623 10501 23148 22120 11953 2831 10692 14273 3678 8082 13835 UNK_998.1014@22.216793 5528 9703 8558 10362 10560 11001 10573 11496 9383 11761 10099 12550 9725 9815 10831 11323 9959 9010 10542 11109 9590 10625 11359 10884 10308 7159 11517 12102 5569 6088 9323 11301 UNK_998.4489@23.14915 13584 13270 13103 24516 21728 18518 18927 9849 20641 12100 25507 25312 21268 19850 26922 23971 10262 23153 10336 17220 25964 16699 21124 17587 22177 22105 31057 14529 17849 27998 18207 20558 UNK_999.2741@22.259613 7575 9542 8120 5767 4789 8547 6961 3945 6742 6891 9059 6971 6081 7766 4844 8068 6313 6047 5772 1852 7821 8891 7034 5873 8830 3484 4963 5923 4489 2092 7846 5801 UNK_999.5029@25.305738 2361 3395 8809 6496 10832 6476 10125 12443 8439 10598 9589 7506 4564 3903 6916 6261 2456 5407 6347 10134 8192 5301 16334 15024 8291 11594 11515 2132 5264 5065 5540 URATE (CAS# 69-93-2); (M-H)- 5670164 6018925 485229 3800862 4620380 4138313 3971521 4138629 2639488 3459118 5046494 5355237 3848663 4218421 4156620 3446648 2526849 3684604 3094012 4862535 4415708 4016962 3081225 3567344 3254289 3402808 3786130 4918396 3914741 3938532 5382943 4218178 URIDINE (CAS# 58-96-8); (M+CL)- 704951 707284 1152630 606383 1374655 1659551 875778 1108475 736244 762307 1215410 872003 693450 663852 993635 778423 328082 759375 966079 1075221 868050 577198 936314 964081 894796 636653 1048792 1482101 749962 1255438 1363440 971454 URIDINE (CAS# 58-96-8); (M+HCOO)- 35782 46542 58587 34943 65470 83222 44127 52538 36186 38237 59431 38885 35292 51442 48485 31851 48455 57399 58094 45411 34741 55996 50648 38754 48892 69476 60893 48211 43889 URIDINE (CAS# 58-96-8); (M-H)- 157678 188469 235534 141023 267639 315912 186050 208896 140800 149528 230848 162355 133015 129546 230064 217158 93558 168944 198386 210873 160920 123369 192760 192654 176941 145365 220351 262370 189623 238544 247925 194937 UROCANATE (CAS# 104-98-3); (M-H)- 1880 2489 2297 1725 3827 2642 4182 3539 1474 5197 1022 3331 3856 4027 1699 1530 8248 URSODIOL (CAS# 128-13-2); (M+HCOO)- 1548 46842 18733 62608 10470 35759 58807 19495 46011 126817 91613 73554 117948 105679 16681 46650 135836 4390 3255 238884 10808 7816 12016 1792 8589 5924 7335 17147 10831 URSODIOL (CAS# 128-13-2); (M-H)- 14360 51932 22207 15968 113556 47109 77229 29357 44162 27171 40329 16667 36015 19467 14860 76185 22878 13014 53987 39321 32282 55279 108204 8178 68223 4436 18853 134925 81143 XANTHINE (CAS# 69-89-6); (M-H)- 28925 21373 35207 15741 25720 34648 35137 36452 28591 22995 89016 62138 25444 27058 81408 57384 21938 49524 30223 34804 35420 29151 37402 44954 23115 22151 32817 28814 29316 40746 33566 33744 XANTHOSINE (CAS# 146-80-5); (M-H)- 2960 4132 1354 2278 1750 1370 2051 5579 1726 1517 2561 2953 3406 2229 1983 4168 2199 2480 3847 3061 XYLOSE (CAS# 58-86-6); (M+HCOO)- 46654 50996 42587 73131 55610 61229 26911 31417 51533 48121 55173 1289 36377 58588 60667 48547 57416 57607 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 423722 327855 481299 435416 540753 550076 554749 555605 526450 573388 557910 563130 521914 521322 567860 544153 244924 460312 525986 577193 568128 491625 558494 567178 605588 552627 592312 596424 421338 606135 607430 593783 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 796044 611279 912069 791511 942518 975522 939404 996848 943667 1013680 994544 1024521 920267 941093 1024847 957338 432466 821574 901976 1033738 1029917 889397 1000568 983351 1023351 904124 1007147 1000165 656567 972134 948666 916514 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- 125.0231 0.957 339 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0633 4.416 47 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- 188.0472 15.696 6844 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.1115 2.945 27476 1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)- 281.1126 2.936 27476 1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)- 166.0503 2.462 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 356.2899 22.652 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 188.14 13.534 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.2142 15.394 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 495.3342 22.213 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.333 22.214 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.5981 25.302 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3169 22.622 9547068 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0699 0.74 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0622 3.449 853180 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 104.0477 1.76 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0574 3.532 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0268 2.449 643798 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0576 3.771 9378 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0517 1.514 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 122.0368 4.886 101 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 224.078 1.357 11811 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0472 7.456 12122 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- 198.0544 1.987 736172 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 211.0836 1.936 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.0574 3.532 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0733 5.687 12292 3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)- 166.0496 2.398 70639 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 318.2553 20.824 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 368.1665 15.655 12594 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0736 1.795 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 231.0207 2.438 83939 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 122.0368 4.887 126 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.0316 3.976 135 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.0633 4.814 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.0633 4.814 70 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 167.0218 8.437 101532566 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0267 6.961 980 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0525 1.84 6723 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 251.102 2.465 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.092 4.221 439176 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- 361.1092 12.263 119560 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 220.0829 1.734 439280 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 100.0523 2.065 10953 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0733 5.687 385 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- 151.0631 3.028 1983 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 347.0598 0.907 6083 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.0574 3.532 196 ALLANTOIN (CAS# 97-59-6); (M-H)- 158.0449 0.624 439714 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0634 1.514 439507 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 104.0477 1.76 440873 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2229 22.816 5280934 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 152.0693 0.714 94154 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3026 23.55 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2408 22.668 444899 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1047 10.716 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3335 24.057 8215 BENZOATE (CAS# 65-85-0); (M-H)- 122.0368 4.887 243 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1144 0.651 439186 BILIVERDIN (CAS# 114-25-0); (M-H)- 582.2522 18.564 5280353 CATECHOL (CAS# 120-80-9); (M-H)- 110.0368 2.542 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1144 0.651 294 CHOLATE (CAS# 81-25-4); (M+CL)- 408.2867 20.35 221493 CHOLATE (CAS# 81-25-4); (M-H)- 408.287 20.349 221493 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2874 23.221 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0169 1.174 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2565 22.891 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.1119 3.76 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1122 3.76 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0374 1.386 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.028 0.999 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.096 0.615 9750 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.2134 15.393 5753 CORTISOL (CAS# 50-23-7); (M+CL)- 362.209 13.803 5754 CORTISOL (CAS# 50-23-7); (M+HCOO)- 362.2093 13.8 5754 CORTISONE (CAS# 53-06-5); (M+CL)- 360.1935 13.368 222786 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1932 13.368 222786 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0992 10.716 15091 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 488.1077 0.731 13804 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0538 0.621 66308 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0538 0.621 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0533 0.668 65550 D-ORNITHINE (CAS# 348-66-3); (M-H)- 132.0898 0.615 6262 DECANOATE (CAS# 334-48-5); (M-H)- 172.1463 19.791 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0175 0.848 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 251.1014 1.782 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 392.2895 21.677 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2923 21.674 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 227.0904 0.673 13711 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.076 1.564 13712 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0368 2.027 650 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.241 22.66 445580 EDTA (CAS# 60-00-4); (M-H)- 292.0922 0.846 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2565 22.891 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.3444 19.782 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.3448 19.782 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3179 23.625 5281116 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0421 2.731 11756 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.064 0.589 5984 GALACTARATE (CAS# 526-99-8); (M-H)- 210.0374 0.898 3037582 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0423 0.62 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0368 2.027 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2229 22.819 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1398 8.456 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1408 8.457 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1414 8.456 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0395 0.984 33037 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 210.0374 0.898 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0593 0.621 10690 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0423 0.62 94715 GLUTAMATE (CAS# 56-86-0); (M-H)- 147.053 0.647 33032 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.07 0.592 5961 GLUTARATE (CAS# 110-94-1); (M-H)- 132.0422 2.027 743 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0309 1.512 79014 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3072 18.884 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- 433.3184 21.749 115245 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2559 22.978 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3962 25.66 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.0579 4.775 464 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2924 22.844 5283820 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 136.0385 1.025 790 IBUPROFEN (CAS# 15687-27-1); (M-H)- 206.1302 18.847 114864 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 236.1037 13.012 10444113 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 175.0627 8.364 802 INOSINE (CAS# 58-63-9); (M+CL)- 268.082 1.807 6021 INOSINE (CAS# 58-63-9); (M-H)- 268.0833 1.755 6021 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 428.0153 0.823 6831 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0287 0.748 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.0939 1.55 6306 KYNURENINE (CAS# 343-65-7); (M-H)- 208.0837 2.126 161166 L-ARGININE (CAS# 74-79-3); (M-H)- 174.1118 0.583 6322 L-CARNITINE (CAS# 541-15-1); (M+CL)- 161.104 0.615 10917 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0586 0.668 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0593 0.621 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0702 0.587 6274 L-ORNITHINE (CAS# 70-26-8); (M-H)- 132.0898 0.615 6262 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0699 0.736 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.083 3.498 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0444 5.292 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1144 0.651 440995 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1777 21.721 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.0939 1.552 6106 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3649 24.736 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2411 22.692 5280450 LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- 376.2995 22.264 9903 LYSINE (CAS# 56-87-1); (M-H)- 146.1042 0.593 5962 MALATE (CAS# 97-67-6); (M-H)- 134.0228 0.722 222656 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1144 0.651 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.0469 6.855 11914 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1144 0.651 440658 METHIONINE (CAS# 63-68-3); (M-H)- 149.0499 0.944 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0783 0.616 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.027 1.295 487 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 148.0724 1.593 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.0574 3.532 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.2096 22.415 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.1933 22.021 5281119 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 246.0992 7.901 439917 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0607 4.057 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 147.053 0.647 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0581 1.476 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0484 0.696 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.1041 6.945 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 207.0887 7.692 74839 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0436 0.81 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1064 0.686 439197 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- 279.1299 3.429 13998612 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- 125.0472 3.413 4362 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 147.053 0.647 4376 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 339.2784 22.527 6436908 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3496 24.134 5281120 NICOTINATE (CAS# 59-67-6); (M-H)- 123.0332 0.827 938 NONANOATE (CAS# 112-05-0); (M-H)- 158.1304 18.323 8158 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.0939 1.552 21236 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2565 22.891 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 216.1724 16.989 79034 OMEPRAZOLE (CAS# 73590-58-6); (M-H)- 345.1137 11.068 4594 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- 361.1095 12.263 145900 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 132.0048 0.742 970 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- 327.094 2.196 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 327.0957 2.195 83944 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1144 0.651 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2408 22.812 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2251 22.545 445638 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1105 3.271 6613 PARAXANTHINE (CAS# 611-59-6); (M-H)- 180.0646 4.351 4687 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0522 3.771 999 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 136.0524 3.768 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.0787 2.461 6140 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 164.0463 5.402 997 PHTHALATE (CAS# 88-99-3); (M-H)- 166.0264 4.905 1017 PHYTANATE (CAS# 14721-66-5); (M-H)- 312.3018 23.227 10380830 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 123.0332 0.827 1018 PROPYNOATE (CAS# 471-25-0); (M-H)- 70.0053 0.873 10110 PTERIN (CAS# 2236-60-4); (M-H)- 163.048 1.692 73000 PURINE (CAS# 120-73-0); (M-H)- 120.0435 1.558 1044 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1666 0.679 439242 RETINOATE (CAS# 302-79-4); (M-H)- 300.2116 22.242 444795 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.12 1.455 439155 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0316 8.177 338 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 195.0535 6.18 10253 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1204 12.937 5192 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.2174 0.763 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.272 23.147 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.0888 8.237 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.027 1.295 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1144 0.651 5988 TAURINE (CAS# 107-35-7); (M-H)- 125.0155 0.598 1123 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 180.0646 4.351 2153 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 119.0594 0.647 6288 THYMIDINE (CAS# 50-89-5); (M+CL)- 242.0893 2.391 5789 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 242.0902 2.431 5789 THYROXINE (CAS# 51-48-9); (M-H)- 776.6849 16.092 5819 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0169 1.174 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2565 22.891 5281127 TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- 452.4572 28.84 10471 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.0306 1.05 14925 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 354.349 24.371 17085 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 214.1927 22.132 12530 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0889 3.507 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0741 1.267 6057 UNK_1097.5594@8.006914 1097.5594 8.007 UNK_110.0368@2.5412998 110.0368 2.541 UNK_113.0484@0.83048505 113.0484 0.83 UNK_113.9942@0.71882355 113.9942 0.719 UNK_115.9956@0.5126364 115.9956 0.513 UNK_116.0475@2.282512 116.0475 2.283 UNK_117.9943@0.51091427 117.9943 0.511 UNK_118.027@1.2947072 118.027 1.295 UNK_118.057@3.4916208 118.057 3.492 UNK_118.0622@3.3160467 118.0622 3.316 UNK_1213.7126@0.4952751 1213.7126 0.495 UNK_122.0373@4.8860645 122.0373 4.886 UNK_123.0322@8.441115 123.0322 8.441 UNK_123.0432@4.3557806 123.0432 4.356 UNK_124.0522@4.721877 124.0522 4.722 UNK_1245.6556@0.5123871 1245.6556 0.512 UNK_125.0229@0.97123104 125.0229 0.971 UNK_125.0468@3.4165378 125.0468 3.417 UNK_126.0312@3.8072386 126.0312 3.807 UNK_127.0095@4.798252 127.0095 4.798 UNK_129.0428@0.7401905 129.0428 0.74 UNK_130.0268@2.474845 130.0268 2.475 UNK_130.0285@0.8632223 130.0285 0.863 UNK_130.0633@4.8139186 130.0633 4.814 UNK_131.0581@1.4712822 131.0581 1.471 UNK_131.0733@9.426305 131.0733 9.426 UNK_131.0941@1.5523715 131.0941 1.552 UNK_131.9518@24.567886 131.9518 24.568 UNK_131.9737@0.49648792 131.9737 0.496 UNK_132.0424@2.0247495 132.0424 2.025 UNK_132.0786@6.2185655 132.0786 6.219 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UNK_216.0105@6.3871713 216.0105 6.387 UNK_216.0423@0.61104894 216.0423 0.611 UNK_216.0427@0.6789026 216.0427 0.679 UNK_216.1365@14.8528185 216.1365 14.853 UNK_216.1726@19.380074 216.1726 19.38 UNK_216.8762@0.46328962 216.8762 0.463 UNK_218.025@6.78286 218.025 6.783 UNK_218.025@7.93162 218.025 7.932 UNK_218.0922@15.646516 218.0922 15.647 UNK_218.96@24.22702 218.96 24.227 UNK_218.9851@14.03545 218.9851 14.035 UNK_219.0099@1.8574059 219.0099 1.857 UNK_219.1105@3.2706325 219.1105 3.271 UNK_219.1121@3.7605333 219.1121 3.761 UNK_220.0032@3.47647 220.0032 3.476 UNK_220.0033@3.934778 220.0033 3.935 UNK_220.0345@7.4529424 220.0345 7.453 UNK_220.083@2.5721278 220.083 2.572 UNK_220.087@1.4377146 220.087 1.438 UNK_222.0743@1.4442086 222.0743 1.444 UNK_222.0748@0.9690589 222.0748 0.969 UNK_222.0894@14.6045475 222.0894 14.605 UNK_222.1247@13.024669 222.1247 13.025 UNK_222.124@14.012185 222.124 14.012 UNK_222.1251@15.03786 222.1251 15.038 UNK_222.1256@13.082785 222.1256 13.083 UNK_222.162@20.235992 222.162 20.236 UNK_222.9541@24.535515 222.9541 24.536 UNK_223.0088@8.177457 223.0088 8.177 UNK_223.022@5.2950144 223.022 5.295 UNK_223.038@2.464634 223.038 2.465 UNK_223.1199@13.518832 223.1199 13.519 UNK_223.9996@1.4199165 223.9996 1.42 UNK_224.0134@8.913001 224.0134 8.913 UNK_224.1412@18.174345 224.1412 18.174 UNK_224.1776@21.623049 224.1776 21.623 UNK_225.9882@0.9058294 225.9882 0.906 UNK_225.9886@0.81656104 225.9886 0.817 UNK_226.0897@0.71473926 226.0897 0.715 UNK_226.1174@13.849932 226.1174 13.85 UNK_226.1297@1.5738822 226.1297 1.574 UNK_226.1562@14.580602 226.1562 14.581 UNK_226.1933@22.022379 226.1933 22.022 UNK_226.9045@0.47265857 226.9045 0.473 UNK_227.0249@6.756019 227.0249 6.756 UNK_228.0457@11.957548 228.0457 11.958 UNK_228.0972@11.704366 228.0972 11.704 UNK_228.1361@15.476127 228.1361 15.476 UNK_228.2094@22.414982 228.2094 22.415 UNK_228.9128@1.7388047 228.9128 1.739 UNK_229.0375@1.8592999 229.0375 1.859 UNK_229.0835@4.111082 229.0835 4.111 UNK_229.9675@6.4410405 229.9675 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430.1873 22.907 UNK_430.31@21.848188 430.31 21.848 UNK_431.037@8.511754 431.037 8.512 UNK_431.0394@4.653546 431.0394 4.654 UNK_431.1196@8.463172 431.1196 8.463 UNK_431.9694@0.6473903 431.9694 0.647 UNK_431.9716@0.64109766 431.9716 0.641 UNK_431.9894@6.2760873 431.9894 6.276 UNK_432.0234@6.67523 432.0234 6.675 UNK_432.1715@22.415445 432.1715 22.415 UNK_432.1778@17.467384 432.1778 17.467 UNK_432.1781@16.42522 432.1781 16.425 UNK_432.1908@18.938417 432.1908 18.938 UNK_432.2031@23.148712 432.2031 23.149 UNK_432.2087@21.495089 432.2087 21.495 UNK_432.233@13.963863 432.233 13.964 UNK_432.321@22.466265 432.321 22.466 UNK_432.3225@21.69904 432.3225 21.699 UNK_432.3238@22.013906 432.3238 22.014 UNK_432.3244@21.773565 432.3244 21.774 UNK_432.3589@24.115116 432.3589 24.115 UNK_434.0249@0.7382197 434.0249 0.738 UNK_434.0561@15.718953 434.0561 15.719 UNK_434.1522@4.81443 434.1522 4.814 UNK_434.1806@22.673307 434.1806 22.673 UNK_434.2408@18.846153 434.2408 18.846 UNK_434.2666@22.879692 434.2666 22.88 UNK_434.3355@22.793707 434.3355 22.794 UNK_434.3387@24.13209 434.3387 24.132 UNK_434.3769@23.349573 434.3769 23.35 UNK_435.1005@5.519825 435.1005 5.52 UNK_435.8786@0.4917074 435.8786 0.492 UNK_436.1408@16.268898 436.1408 16.269 UNK_436.1534@15.655765 436.1534 15.656 UNK_436.155@16.724464 436.155 16.724 UNK_436.1909@22.892286 436.1909 22.892 UNK_436.3353@15.679485 436.3353 15.679 UNK_436.3518@24.732428 436.3518 24.732 UNK_436.3562@22.889072 436.3562 22.889 UNK_438.0615@13.381811 438.0615 13.382 UNK_438.0618@13.497861 438.0618 13.498 UNK_438.1568@12.688014 438.1568 12.688 UNK_438.1684@17.458443 438.1684 17.458 UNK_438.1688@17.67557 438.1688 17.676 UNK_438.1688@18.814205 438.1688 18.814 UNK_438.1693@14.590622 438.1693 14.591 UNK_438.1974@22.5185 438.1974 22.519 UNK_438.2066@23.149376 438.2066 23.149 UNK_438.2977@20.998602 438.2977 20.999 UNK_438.3354@22.489534 438.3354 22.49 UNK_438.338@22.63614 438.338 22.636 UNK_438.3499@23.309662 438.3499 23.31 UNK_438.3642@22.901575 438.3642 22.902 UNK_439.0803@3.4493048 439.0803 3.449 UNK_439.2202@4.733895 439.2202 4.734 UNK_439.8717@0.5110769 439.8717 0.511 UNK_440.0393@15.807808 440.0393 15.808 UNK_440.1679@9.055412 440.1679 9.055 UNK_440.1849@18.38315 440.1849 18.383 UNK_440.185@16.992954 440.185 16.993 UNK_440.2133@22.671698 440.2133 22.672 UNK_440.251@16.430445 440.251 16.43 UNK_440.3459@22.170347 440.3459 22.17 UNK_440.3516@22.642176 440.3516 22.642 UNK_440.3803@22.82883 440.3803 22.829 UNK_440.3863@23.652391 440.3863 23.652 UNK_441.133@6.7256904 441.133 6.726 UNK_441.1593@22.548643 441.1593 22.549 UNK_441.1593@22.550373 441.1593 22.55 UNK_442.019@6.2730346 442.019 6.273 UNK_442.2104@23.084152 442.2104 23.084 UNK_442.2282@23.095331 442.2282 23.095 UNK_442.3024@22.696133 442.3024 22.696 UNK_442.363@22.429056 442.363 22.429 UNK_442.3984@22.851871 442.3984 22.852 UNK_442.4009@22.930666 442.4009 22.931 UNK_443.1763@22.822792 443.1763 22.823 UNK_443.232@23.12795 443.232 23.128 UNK_444.1463@2.4502628 444.1463 2.45 UNK_444.2479@22.991388 444.2479 22.991 UNK_444.3248@22.626804 444.3248 22.627 UNK_445.0915@10.15603 445.0915 10.156 UNK_445.2208@20.889965 445.2208 20.89 UNK_446.0559@15.810953 446.0559 15.811 UNK_446.0868@12.269797 446.0868 12.27 UNK_446.126@2.4584613 446.126 2.458 UNK_446.1535@17.274876 446.1535 17.275 UNK_446.192@21.476532 446.192 21.477 UNK_446.2623@23.220646 446.2623 23.221 UNK_446.3392@22.78863 446.3392 22.789 UNK_446.339@22.79753 446.339 22.798 UNK_447.2343@21.708149 447.2343 21.708 UNK_447.2963@18.628431 447.2963 18.628 UNK_447.297@17.831238 447.297 17.831 UNK_447.3833@23.783068 447.3833 23.783 UNK_448.0006@3.3982027 448.0006 3.398 UNK_448.1415@19.207409 448.1415 19.207 UNK_448.2809@21.503431 448.2809 21.503 UNK_449.1104@1.305625 449.1104 1.306 UNK_449.1179@5.523725 449.1179 5.524 UNK_449.3118@17.694258 449.3118 17.694 UNK_449.3137@20.32671 449.3137 20.327 UNK_449.9361@18.80814 449.9361 18.808 UNK_450.1806@18.378769 450.1806 18.379 UNK_450.2616@21.763212 450.2616 21.763 UNK_450.2817@16.58143 450.2817 16.581 UNK_450.3662@24.621185 450.3662 24.621 UNK_450.3671@22.956457 450.3671 22.956 UNK_451.1618@6.7229295 451.1618 6.723 UNK_451.1798@22.548899 451.1798 22.549 UNK_451.9605@2.1791759 451.9605 2.179 UNK_451.9721@0.6404636 451.9721 0.64 UNK_452.1477@13.064466 452.1477 13.064 UNK_452.1706@22.54581 452.1706 22.546 UNK_452.3495@22.556011 452.3495 22.556 UNK_452.366@23.323973 452.366 23.324 UNK_452.38@23.115458 452.38 23.115 UNK_453.1232@1.7646662 453.1232 1.765 UNK_453.1424@15.656201 453.1424 15.656 UNK_453.1928@22.699831 453.1928 22.7 UNK_453.2855@22.225962 453.2855 22.226 UNK_453.2856@22.17074 453.2856 22.171 UNK_454.1626@11.607252 454.1626 11.607 UNK_454.1867@22.867949 454.1867 22.868 UNK_454.2397@21.462317 454.2397 21.462 UNK_454.2915@19.616995 454.2915 19.617 UNK_454.328@21.817776 454.328 21.818 UNK_454.3631@22.74556 454.3631 22.746 UNK_454.3965@23.302315 454.3965 23.302 UNK_454.4029@24.022465 454.4029 24.022 UNK_455.1615@17.67797 455.1615 17.678 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UNK_460.279@21.669363 460.279 21.669 UNK_460.28@21.29638 460.28 21.296 UNK_460.3508@22.82879 460.3508 22.829 UNK_461.1777@19.194693 461.1777 19.195 UNK_462.0472@12.990857 462.0472 12.991 UNK_462.0557@5.1905084 462.0557 5.191 UNK_462.3325@22.589405 462.3325 22.589 UNK_462.3649@24.482662 462.3649 24.483 UNK_462.3679@22.995094 462.3679 22.995 UNK_462.3728@22.961151 462.3728 22.961 UNK_462.37@23.636196 462.37 23.636 UNK_463.184@13.069099 463.184 13.069 UNK_463.186@13.500173 463.186 13.5 UNK_463.2466@1.5552824 463.2466 1.555 UNK_464.1855@18.220829 464.1855 18.221 UNK_464.2141@22.664549 464.2141 22.665 UNK_464.314@21.720789 464.314 21.721 UNK_464.3823@24.990627 464.3823 24.991 UNK_464.3857@22.984327 464.3857 22.984 UNK_465.1247@2.2021527 465.1247 2.202 UNK_465.3075@18.88348 465.3075 18.883 UNK_465.3079@16.697231 465.3079 16.697 UNK_465.9973@5.5249066 465.9973 5.525 UNK_466.0436@15.645585 466.0436 15.646 UNK_466.0816@1.2534194 466.0816 1.253 UNK_466.1104@21.72074 466.1104 21.721 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UNK_472.2479@18.611704 472.2479 18.612 UNK_472.249@19.354486 472.249 19.354 UNK_472.3525@22.948576 472.3525 22.949 UNK_473.9548@0.63197565 473.9548 0.632 UNK_473.9563@0.6475611 473.9563 0.648 UNK_474.174@22.68155 474.174 22.682 UNK_474.1991@3.7605217 474.1991 3.761 UNK_474.2198@22.966352 474.2198 22.966 UNK_474.3722@22.972889 474.3722 22.973 UNK_474.3724@22.996176 474.3724 22.996 UNK_476.0977@8.458199 476.0977 8.458 UNK_476.1694@22.490034 476.1694 22.49 UNK_476.1862@22.866667 476.1862 22.867 UNK_476.2743@20.349749 476.2743 20.35 UNK_476.316@21.857573 476.316 21.858 UNK_476.3473@22.688068 476.3473 22.688 UNK_476.3831@23.100948 476.3831 23.101 UNK_477.2856@22.057058 477.2856 22.057 UNK_477.2857@22.090006 477.2857 22.09 UNK_477.2869@21.973604 477.2869 21.974 UNK_478.0779@18.84692 478.0779 18.847 UNK_478.1854@22.703028 478.1854 22.703 UNK_478.3707@22.960081 478.3707 22.96 UNK_478.3959@23.141289 478.3959 23.141 UNK_478.3979@22.436893 478.3979 22.437 UNK_479.304@22.326853 479.304 22.327 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23.413 UNK_508.026@15.807642 508.026 15.808 UNK_508.162@19.147198 508.162 19.147 UNK_508.1994@22.673477 508.1994 22.673 UNK_508.2294@21.78592 508.2294 21.786 UNK_508.2304@20.150028 508.2304 20.15 UNK_508.3665@24.496515 508.3665 24.497 UNK_508.3755@23.705818 508.3755 23.706 UNK_509.0578@1.5270001 509.0578 1.527 UNK_509.2891@22.928759 509.2891 22.929 UNK_510.2156@23.08925 510.2156 23.089 UNK_510.336@24.536526 510.336 24.537 UNK_510.7413@22.578783 510.7413 22.579 UNK_511.2608@18.908606 511.2608 18.909 UNK_512.2329@22.995996 512.2329 22.996 UNK_512.2939@19.01306 512.2939 19.013 UNK_512.3056@22.16041 512.3056 22.16 UNK_512.4017@22.834635 512.4017 22.835 UNK_512.4019@22.680195 512.4019 22.68 UNK_513.2755@20.902782 513.2755 20.903 UNK_513.2856@24.067839 513.2856 24.068 UNK_513.3035@21.278757 513.3035 21.279 UNK_513.3058@21.498457 513.3058 21.498 UNK_514.0429@15.803185 514.0429 15.803 UNK_514.1264@18.377575 514.1264 18.378 UNK_514.1776@21.47712 514.1776 21.477 UNK_514.25@23.221725 514.25 23.222 UNK_514.363@22.948185 514.363 22.948 UNK_514.4162@22.76754 514.4162 22.768 UNK_515.2221@21.709291 515.2221 21.709 UNK_515.2825@24.537786 515.2825 24.538 UNK_516.0758@0.9546667 516.0758 0.955 UNK_516.1272@19.209259 516.1272 19.209 UNK_516.3191@19.446093 516.3191 19.446 UNK_516.3211@19.78305 516.3211 19.783 UNK_516.3774@22.746964 516.3774 22.747 UNK_516.3775@22.940897 516.3775 22.941 UNK_517.3008@20.269209 517.3008 20.269 UNK_517.301@19.542196 517.301 19.542 UNK_517.9016@0.51282054 517.9016 0.513 UNK_518.2491@21.762058 518.2491 21.762 UNK_518.3949@22.512203 518.3949 22.512 UNK_520.0611@0.9076946 520.0611 0.908 UNK_520.135@13.058497 520.135 13.058 UNK_520.1583@22.546032 520.1583 22.546 UNK_520.3522@24.536366 520.3522 24.536 UNK_521.0641@16.424242 521.0641 16.424 UNK_521.2734@22.227427 521.2734 22.227 UNK_521.8654@0.5110732 521.8654 0.511 UNK_522.0707@0.74827033 522.0707 0.748 UNK_522.0712@0.89634156 522.0712 0.896 UNK_522.1746@22.827938 522.1746 22.828 UNK_522.3596@24.543077 522.3596 24.543 UNK_524.0165@12.987658 524.0165 12.988 UNK_524.1439@3.5003033 524.1439 3.5 UNK_524.1975@21.780436 524.1975 21.78 UNK_524.3707@23.623854 524.3707 23.624 UNK_524.3909@23.100262 524.3909 23.1 UNK_525.2149@23.152565 525.2149 23.153 UNK_525.2854@21.96961 525.2854 21.97 UNK_525.2863@22.05543 525.2863 22.055 UNK_525.3467@22.408087 525.3467 22.408 UNK_525.904@0.6340264 525.904 0.634 UNK_526.1735@22.544592 526.1735 22.545 UNK_526.184@22.657587 526.184 22.658 UNK_526.2774@14.572699 526.2774 14.573 UNK_526.3502@19.78244 526.3502 19.782 UNK_527.2548@14.965588 527.2548 14.966 UNK_527.3016@22.219524 527.3016 22.22 UNK_527.3033@22.166433 527.3033 22.166 UNK_527.3194@21.853437 527.3194 21.853 UNK_527.3207@21.922297 527.3207 21.922 UNK_527.3586@22.498692 527.3586 22.499 UNK_527.9571@5.52541 527.9571 5.525 UNK_528.0124@15.646245 528.0124 15.646 UNK_528.0805@1.0080489 528.0805 1.008 UNK_528.0808@0.7371709 528.0808 0.737 UNK_528.0858@6.4286346 528.0858 6.429 UNK_528.1893@22.822012 528.1893 22.822 UNK_528.1898@22.845425 528.1898 22.845 UNK_528.2014@21.587616 528.2014 21.588 UNK_528.2198@14.688737 528.2198 14.689 UNK_528.2595@21.656849 528.2595 21.657 UNK_528.267@20.455416 528.267 20.455 UNK_529.1845@19.863358 529.1845 19.863 UNK_529.1857@20.269855 529.1857 20.27 UNK_529.2702@18.640932 529.2702 18.641 UNK_529.3158@22.144861 529.3158 22.145 UNK_530.0344@12.990391 530.0344 12.99 UNK_530.1287@18.381643 530.1287 18.382 UNK_530.2114@20.151152 530.2114 20.151 UNK_530.3762@23.204609 530.3762 23.205 UNK_530.4301@22.547812 530.4301 22.548 UNK_530.4349@23.398039 530.4349 23.398 UNK_531.0952@16.427172 531.0952 16.427 UNK_531.1718@13.067109 531.1718 13.067 UNK_531.2796@24.534836 531.2796 24.535 UNK_531.3103@22.210012 531.3103 22.21 UNK_531.9153@0.6281221 531.9153 0.628 UNK_532.2022@22.660915 532.2022 22.661 UNK_532.4472@24.018412 532.4472 24.018 UNK_532.4496@23.617077 532.4496 23.617 UNK_533.8835@0.4945123 533.8835 0.495 UNK_533.9845@5.5301228 533.9845 5.53 UNK_534.0303@15.646519 534.0303 15.647 UNK_534.0981@21.721615 534.0981 21.722 UNK_534.1497@20.50141 534.1497 20.501 UNK_534.1922@17.740656 534.1922 17.741 UNK_534.2023@17.475662 534.2023 17.476 UNK_534.2045@18.739983 534.2045 18.74 UNK_534.2052@17.638767 534.2052 17.639 UNK_534.2163@13.102193 534.2163 13.102 UNK_534.2417@18.031294 534.2417 18.031 UNK_534.3385@24.535023 534.3385 24.535 UNK_534.3936@22.634176 534.3936 22.634 UNK_534.4619@22.81211 534.4619 22.812 UNK_535.0125@0.97770756 535.0125 0.978 UNK_535.0896@5.636939 535.0896 5.637 UNK_535.2572@20.902617 535.2572 20.903 UNK_536.0353@18.849504 536.0353 18.85 UNK_536.059@5.190269 536.059 5.19 UNK_536.299@22.220192 536.299 22.22 UNK_536.3089@22.796097 536.3089 22.796 UNK_536.4119@22.66071 536.4119 22.661 UNK_536.478@24.122242 536.478 24.122 UNK_536.5525@18.637878 536.5525 18.638 UNK_537.512@24.306976 537.512 24.307 UNK_538.1536@12.998209 538.1536 12.998 UNK_538.3275@22.922697 538.3275 22.923 UNK_538.4289@22.788578 538.4289 22.789 UNK_539.3017@24.134935 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988.6392 26.226 UNK_989.2315@22.040623 989.2315 22.041 UNK_989.5563@24.41347 989.5563 24.413 UNK_989.5568@24.368134 989.5568 24.368 UNK_990.3865@22.701029 990.3865 22.701 UNK_991.2456@22.343906 991.2456 22.344 UNK_991.5664@24.598232 991.5664 24.598 UNK_991.5731@24.8417 991.5731 24.842 UNK_992.432@23.149176 992.432 23.149 UNK_992.49@23.537334 992.49 23.537 UNK_992.6416@25.515005 992.6416 25.515 UNK_993.2573@22.621655 993.2573 22.622 UNK_993.5106@24.02445 993.5106 24.024 UNK_993.563@23.640797 993.563 23.641 UNK_993.5882@25.158295 993.5882 25.158 UNK_994.4183@22.915533 994.4183 22.916 UNK_994.6572@26.227024 994.6572 26.227 UNK_994.6574@26.469006 994.6574 26.469 UNK_995.4733@24.526005 995.4733 24.526 UNK_995.5147@24.778557 995.5147 24.779 UNK_995.6058@25.675974 995.6058 25.676 UNK_996.0663@22.5594 996.0663 22.559 UNK_996.1401@0.96140546 996.1401 0.961 UNK_996.275@18.851044 996.275 18.851 UNK_996.6177@22.061012 996.6177 22.061 UNK_996.677@27.434883 996.677 27.435 UNK_997.2636@22.052755 997.2636 22.053 UNK_998.1014@22.216793 998.1014 22.217 UNK_998.4489@23.14915 998.4489 23.149 UNK_999.2741@22.259613 999.2741 22.26 UNK_999.5029@25.305738 999.5029 25.306 URATE (CAS# 69-93-2); (M-H)- 168.0297 0.965 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.0699 1.325 6029 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0705 1.323 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0699 1.325 6029 UROCANATE (CAS# 104-98-3); (M-H)- 138.0422 0.681 736715 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.292 21.565 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.2924 21.669 31401 XANTHINE (CAS# 69-89-6); (M-H)- 152.0341 1.236 1188 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0757 2.24 64959 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0538 0.631 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.112 3.76 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1122 3.76 449093