Metabolite_name RefMet_name DDACS_1_shield DDACS_2_shield DDACS_3_shield DDACS_ACLko_1_shield DDACS_ACLko_2_shield DDACS_ACLko_3_shield Ku80_1_shield Ku80_2_shield Ku80_3_shield DDACS_1plusshield DDACS_2plusshield DDACS_3plusshield DDACS_ACLko_1plusshield DDACS_ACLko_2plusshield DDACS_ACLko_3plusshield Ku80_1_plusshield Ku80_2plusshield Ku80_3plusshield Factors - treatment:No shield treatment:No shield treatment:No shield treatment:No shield treatment:No shield treatment:No shield treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:plus shield 10-hydroxygeraniol 244314 758509 296332 254337 857005 244809 298012 858965 272429 211760 824025 242841 191142 766211 330800 299166 703060 250677 10-Oxodecanoate 10-Oxodecanoic acid 135810 135744 98324 105080 93090 73035 162206 115700 140943 113337 171305 120710 109537 144603 113902 183978 140897 179165 1-Deoxy-D-altro-heptulose 7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate 72914 77752 108989 89705 108717 182353 42760 84651 111374 18681 60647 115354 49112 76087 112680 60806 54291 100336 1-O-Octadec-9-enyl glycerol 450766 473217 489749 720043 629865 802507 311041 488531 467801 335147 653124 515706 320283 760592 646504 402804 403517 468590 2-(alpha-Hydroxyethyl)thiamine diphosphate 113688 115109 76006 142111 129676 100945 82553 118154 94669 58797 105733 98748 94177 157327 123333 106062 76869 113430 2-amino-3_7-dideoxy-D-threo-hept-6-ulosonate 58544 35286 45127 108368 90481 80790 34266 55210 30453 35481 41271 46350 59850 85347 85494 49239 28508 41592 2-Dehydro-3-deoxy-D-galactonate 102891 90809 36743 124600 100845 39169 75523 95350 57822 91400 131768 69453 95913 140791 111865 77677 45909 108776 2-Dodecylbenzenesulfonic acid 2-Dodecylbenzenesulfonic acid 2223819 2861706 3214105 2497084 4987643 3271522 3376838 4470095 3786577 2231845 3183727 3574468 3401111 6116504 3187279 2261365 6276157 3578952 2-Hydroxy-2_4-pentadienoate 2-Hydroxypenta-2,4-dienoic acid 136022 123152 135007 223728 322766 304880 195847 163544 99043 184933 194988 161682 124999 81041 238533 109098 85515 284430 2^-Hydroxydihydrodaidzein 2'-Hydroxydihydrodaidzein 444608 274685 428582 385952 275091 298494 420336 409053 191605 146614 309600 227006 406243 373354 470984 321558 379283 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 187167 813780 149234 166675 819037 144598 163285 841275 166292 165279 733042 152921 171659 848573 164630 194160 803246 167838 2-Methyl-4-propyl-1_3-oxathiane 2-Methyl-4-propyl-1,3-oxathiane 94609 430995 101368 79323 445107 98359 86702 397985 78555 83871 447080 133741 91692 447199 103290 66661 408526 108539 2-oxobut-3-enanoate 114362 119495 161507 82493 130851 129216 74438 154695 112962 75052 106852 159044 74971 136437 214366 103022 172369 177478 2-Oxoglutarate 2-Oxoglutaric acid 7081782 7256548 8695389 10992488 10341595 10269801 6929334 9081210 7547301 6070603 8346789 9181506 7276882 12891773 9982589 10207140 9743171 9247856 3-(4-Hydroxyphenyl)lactate Hydroxyphenyllactic acid 240328 169678 202505 155067 207775 152803 157711 252826 169354 178427 295635 195773 274457 433411 338786 279135 220426 276206 3_6_8-Trimethylallantoin 285114 65350 105549 596936 274883 421314 341840 171703 147619 411977 310341 121144 243904 106764 371049 276708 3_7-Dimethyl-2E_6E-decadien-1_10-dioic acid 153704 344405 81855 56913 441922 51206 76652 417537 49656 79616 366495 41211 50889 404636 47790 92965 432501 54876 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 84678 65708 73928 51359 72253 55702 52746 92787 60204 41632 77975 72867 52673 128331 74353 62467 54248 81049 3-Dehydroquinate 3-Dehydroquinate 243867 218958 222303 199465 302686 193373 144280 308593 173309 121911 322002 230567 139492 459819 329624 187804 219528 232604 3^-Glucosyl-2^_4^_6^-trihydroxyacetophenone 3-Methoxy-4-hydroxyphenylacetaldehyde Homovanillin 39278 60503 40440 39473 75576 39333 38288 67103 38065 32623 78201 40245 65079 47066 60640 42291 77359 3-Oxopropanoate Malonic semialdehyde 101604 82790 59437 73260 101540 84919 61490 94875 46639 83321 112144 76554 62889 103467 84484 65064 64688 71101 3-Phospho-D-glycerate 3-Phosphoglyceric acid 1965314 1291453 1121716 1720761 1755868 1136001 1324039 1596434 834526 853393 1562162 1046500 1283234 1994169 1642008 1169060 737525 903822 4beta-(2-Aminoethylthio)catechin 349793 270397 81414 431505 451908 113833 240854 314752 49099 289050 158357 89403 290382 351520 132082 266078 226918 74905 4-Heptyloxyphenol 4-Heptyloxyphenol 193107 1308683 235742 236672 1491128 350008 146279 1443628 313028 220521 1298277 220629 170272 1538947 316985 219353 1369877 230582 4-nitro-5-aminoimidazole ribonucleotide 301554 233616 289121 203558 224320 206112 177238 216450 222402 51493 144616 233367 233933 304026 229805 207288 210145 146294 5-6-Dihydrouridine 5,6-Dihydrouridine 48071432 33402886 35559552 38545344 47937076 30363540 35107676 47750788 22644706 30102470 56980708 33123824 37984444 57460160 57498496 46161684 26129966 49318104 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 164043 221284 152045 74509 145952 173504 197194 311467 175821 65633 115755 159569 76287 122597 227641 226892 382855 67875 5-L-Glutamyl-taurine 5-L-Glutamyl-taurine 2205424 1368006 2145385 248210 1806486 1584904 1643608 2395702 1891906 1037843 812894 2117535 1119334 2087361 1904645 2270241 1542550 2301999 5^-Phosphoribosyl-N-formylglycinamide FGAR 278517 175928 219285 132803 202015 155379 164476 230946 152095 135489 213921 254863 153289 327887 240136 184057 164587 192043 5-Valerolactone 5-Valerolactone 156344 574178 134208 136662 504567 133679 140307 467559 139444 137816 538898 103897 182139 482817 131826 111824 481298 117483 6-formyl-H2-pterin [6]-Paradol 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 120707 500037 141139 105026 193882 101336 6-Phospho-D-gluconate 6-Phosphogluconic acid 944148 1015725 879972 639745 1290640 906837 669593 1372756 852354 650611 1134033 973448 708923 1389729 1240718 973522 1024871 1066912 7_8-diketopelargonate 355319 1176908 352461 236056 1107203 306367 252014 1002647 376117 153690 458149 163746 242964 1063911 313433 263509 1189106 328937 7E_9E_11-Dodecatrienyl acetate 7E,9E,11-Dodecatrienyl acetate 127635 429536 84540 104580 482029 82798 156488 486409 133300 79260 437353 133069 117704 487388 188670 94652 521313 114611 7-Hydroxy-R-acenocoumarol 112353 55087 72804 63433 49930 155586 63324 44555 191092 52883 40776 86920 16375 149298 75776 7-methylsulfinylheptyl glucosinolate 126865 113687 138931 70974 124348 87063 105271 124731 107314 78634 118719 109356 67423 118910 120372 94600 99952 130325 7-methylthioheptyl glucosinolate 364349 310416 364837 88774 325967 320647 382963 372444 328252 370636 254239 305604 377953 319992 309688 368246 332394 306705 8-methylsulfinyloctyl glucosinolate 161297 188017 145203 88484 190821 111814 100619 200282 107600 88906 148780 138030 120842 231187 175997 139151 168627 126590 8-methylthiooctyl glucosinolate 296674 257621 227052 253478 195164 207742 270136 225392 163576 141739 194287 191984 238826 209589 264334 191712 223809 9-Oxononanoic acid 9-Oxo-nonanoic acid 613158 1821507 534520 675026 2024621 470366 660436 1733068 574558 517509 1774485 557169 581645 1983678 482051 565151 1872252 600246 Acetoacetate Acetoacetic acid 303150 251231 311872 157863 302296 260636 212469 352834 302100 135180 199858 297916 215129 356289 249563 245721 282544 210700 Acetyl-CoA Acetyl-CoA 167859 131127 117203 72054 75188 43477 91014 156758 74753 58752 148702 118944 31892 94568 85399 120039 97870 115353 (Acetyloxy)triphenylstannane 1876302 2457634 2390089 443364 2177894 1213380 1029311 3000097 2107493 979498 3348375 2513226 1206733 4081623 3630675 2057692 3470842 2897153 Acotiamide 183879 154740 160265 154578 204752 136100 96503 182386 114293 106693 176303 127314 83058 256081 138147 138088 157656 98615 ADP-ribose ADP-ribose 54815 70369 113028 42035 29029 37125 95454 112269 37907 63051 125095 52929 65214 77117 73430 103685 144145 Adrenochrome Adrenochrome 23798 Ala-Asp-Asp-Gln Ala-Glu-Asp-Glu 74043 69447 66993 83475 89570 71180 56988 113112 54470 52494 89463 65002 50937 92654 78628 80425 58838 60385 Ala-Glu-Glu-Ser 105505 67952 61161 87054 82986 65057 89043 109031 33865 112626 143295 44267 74257 104129 141015 106889 53042 155416 Ala-Leu-Thr-Ala 123783 107977 108392 125680 132183 107244 74084 124889 93258 64423 109504 110347 81697 126132 112618 103653 95721 107142 Ala-Met-Met-Ser 107556 59563 94111 45004 91058 39447 41492 114188 55045 40291 77913 77335 64301 153839 124645 80184 41785 102337 Ala-Ser Ala-Ser 75920 77535 91809 90297 141031 91684 48627 87632 68633 70532 85611 82976 59693 103687 124979 72502 64892 89812 Ala-Val-Asp-Asp 196883 125417 143636 133679 159254 99613 105566 180965 116587 76231 173724 123499 103987 234673 182791 129984 105530 145956 alpha-D-Glucosamine 1-phosphate Glucosamine 1-phosphate 2667013 2749097 3046033 2425238 4287558 2983912 1750147 3647259 2495785 1433447 3017547 3087342 1899951 4541424 4096389 2319148 2118961 2781521 alpha-Irone alpha-Irone 6360424 42575292 2893847 5898688 43566348 2973805 5855472 44183784 3159600 5811387 42058656 2936263 5695869 46681792 2982658 5408902 47236792 2948764 Arg-Lys-Pro-His 339263 245018 276977 273777 270524 269976 304529 287106 303793 335693 262238 294229 283619 240128 273847 251022 253549 286291 Ascorbate Vitamin C 286216 341309 231560 206817 309709 98016 144817 306216 123119 155340 480841 156834 214658 402578 276198 177961 160808 215184 Asn-Asp-Gln-Ser 188509 141737 150161 138488 174063 146568 146747 166965 119190 130097 213461 140492 113602 192298 219649 169748 131732 239531 Asn-Met-Cys-Pro 244072 333620 263386 207631 329190 244175 221936 355277 328971 153262 390561 271796 167738 327195 336538 263075 218449 265738 Asn-Met-Thr-Asp 50778 45447 44496 85232 102402 50177 44666 51198 44598 14747 66631 93120 34956 42088 Asp-Leu-Phe-Asp 94548 68984 71896 83010 105432 70467 59143 88768 57443 60125 109171 72242 66999 138706 106784 79716 67159 78412 Asp-Val-Pro-Ser 113075 74771 93426 36840 59926 36603 88216 103202 85575 65015 99039 101079 66294 106726 94751 98163 79116 117144 ATP ATP 16888150 15444139 12771716 21801788 25121382 17351696 9530003 16805932 10319515 6456703 16760570 12729329 9697821 27022688 19328580 10008851 7828144 8832774 Aurin Aurin 181675 172728 171156 188012 208861 176683 115097 199352 160548 108730 256032 199098 119137 160712 294790 159137 107124 207556 Bakkenolide A Bakkenolide A 568290 2004176 500918 613726 2139107 563531 552026 2122146 547538 571699 1812871 616497 595590 1969215 487835 603481 2189605 566680 Bergaptol Bergaptol 40443 61743 Carmustine Carmustine CDP CDP 3826512 2739185 2247749 2300640 3078440 1514651 2248895 3194895 1765341 1898892 3550732 2292342 2147804 3783885 3362783 3056087 1694175 2528684 CDP-ethanolamine CDP-Ethanolamine 2459722 2096609 2140696 993220 1972724 1352192 1708068 2640540 2045074 1299703 2176947 2172873 1441050 2690588 2233972 2202175 1766078 2193606 Cer(d36:1) Cer 36:1;O2 1198862 914636 1188558 721615 1075786 506065 607062 1898440 1043858 337958 1243264 1098310 695599 2073602 1195582 1386609 1764206 1531528 Cer(d36:2) Cer 36:2;O2 712180 546352 634311 535920 768841 421496 440991 848289 503362 406829 587284 526789 278958 722286 584152 699117 383291 647698 Chelirubine Chelirubine 142224 54202 109415 47302 87980 107441 98276 50236 101238 94795 48705 79339 88659 93848 150633 29316 88318 Citrate Citric acid 44715112 48983776 39225364 24087968 44275328 26855520 38674996 58726584 38760040 28829418 47643076 39859304 33577628 51997928 48119916 45724724 39645428 47352744 CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:2(9Z_12Z)) CL 18:1(11Z)/18:1(11Z)/18:1(11Z)/18:2(9Z,12Z)* 860828 753659 545176 486401 767160 688909 468739 982052 680109 400630 732240 778203 324606 883615 619245 592061 699218 684820 CL(18:2(9Z_12Z)/18:2(9Z_12Z)/18:1(11Z)/18:1(11Z)) CL 18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)* 749757 745165 701840 470830 832058 615319 452087 909188 873023 390910 684160 843912 252232 801579 723773 503554 640948 595713 CL(20:2(11Z_14Z)/18:2(9Z_12Z)/18:2(9Z_12Z)/18:2(9Z_12Z)) CL 20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)* 822166 1164239 1017836 660693 1381416 958359 586762 1352320 1027374 634434 1021207 1077678 321637 1501987 1080976 746446 1016396 983983 CoA Coenzyme A 3345002 3908812 4129147 1946392 4138998 3366771 2258634 4419772 4333798 1896212 5082061 4408304 1302425 4177886 4160831 3585366 2666456 4252054 Coniferyl aldehyde Coniferyl aldehyde 57795 466968 94234 37691 403926 83532 113442 366095 110371 74222 442199 37805 86774 429412 72305 88926 432621 89172 Cyclic ADP-ribose Cyclic ADP-ribose 4357709 3981257 4419053 4596834 5696972 4547854 3147614 4854396 3671387 2301205 4107240 4350896 3429281 5719690 4775179 3200023 3246653 3771492 Cys-Cys-Gln-Pro 2023728 2047385 2046660 1207151 1935817 1378618 1785942 2125099 1921543 1362371 2027874 2168344 1299984 2156520 1786473 1604536 1883781 1982893 Cys-Lys-Cys-Cys 200550 200650 257297 250739 228511 180508 349981 237939 121151 161963 235379 138309 273663 187860 294987 205905 231649 Cys-Met-Gln-Pro 767522 960863 766517 676022 956459 847600 599824 863510 919047 609757 817075 852177 675156 731578 955670 887641 628713 881531 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 379656 272171 288767 359625 307889 289423 241845 358475 238798 204245 331608 275979 270076 440719 313258 341470 236336 259176 dCDP dCDP 104208 122992 107940 65505 115141 90685 104712 174132 125385 74871 112813 104197 60966 89916 76693 112563 89460 103414 dCMP dCMP 135756 165771 209588 93316 157943 164026 119977 217847 180288 103069 175956 220410 63218 168985 303414 153318 267980 247500 Decanoic acid Capric acid 2216374 5125933 1917416 1773673 5563780 1628852 1832650 5237036 1861563 1639461 5263857 1980493 1813507 6474542 2013502 1869324 4707941 2073421 D-erythro-L-galacto-Nonulose D-Erythrose 4-phosphate Erythrose 4-phosphate 188967 188556 205472 148493 222873 228393 124071 241507 181146 120522 209162 184948 156726 242345 208872 223746 191386 224377 D-Fructose Fructose 3221907 6927873 8171386 457226 4234693 3594686 4532611 10026034 9955384 3741286 1922484 8458870 2039909 2959218 4535784 7501750 7654984 8670124 D-Fructose 1_6-bisphosphate Fructose 1,6-bisphosphate 365494 316320 291943 77801 131352 95974 219804 357192 327990 233353 350815 341667 84212 185164 183758 319770 336808 351742 DG(41:7) DG 41:7 285732 245156 141721 294638 186374 156561 78972 323907 115520 71092 123530 145638 94206 298935 183472 171335 156760 275025 D-Gluconic acid Gluconic acid 49565372 43085476 41766472 60035124 67555344 51080784 31968662 52731492 36549052 29285954 59732768 42947576 40844848 74987584 60929712 41056628 35478592 42652456 D-Glucose 6-phosphate Glucose 6-phosphate 12528626 9992609 9274877 9576131 13840456 10286972 8133347 11600027 7658199 7793971 11179536 9584189 8556182 11336523 12547104 9919726 7263107 10164841 Dichloroacetate Dichloroacetic acid 1272683 526655 1100418 421845 782856 1347153 370181 575643 1495863 400980 427092 1479960 345595 1374030 567677 Diethyl 2-methyl-3-oxosuccinate 4-Heptenal diethyl acetal 134273 299373 148933 122374 217030 138136 83049 216631 95939 126005 296964 63827 97523 219564 69811 152948 249695 66972 Diethyl adipate 146123 261607 109124 112895 223202 76639 131342 222245 84050 92947 254397 78234 124098 223001 66223 89115 238614 158795 Digitalin Digitalin 228481 174083 175342 169215 223674 180346 144488 180457 144989 148002 177017 175384 139597 213688 216745 191362 121965 157713 Dihydrogenphosphate 397699 366928 380761 296392 421274 357803 296452 477702 327951 242259 343726 392785 189560 407720 391399 345822 335746 330959 D-isoglutamine 31350 22010 14465 16587 25678 21194 27518 27788 27206 31239 26780 29649 27946 29091 15218 28294 28971 26014 Docosahexaenoicacid Docosahexaenoic acid 2113167 2296106 2978625 4669471 2943668 5060366 1405037 2979739 3145487 1272769 2677873 2981741 2086374 4409722 4457070 2176002 2154243 3236638 Docosanoic acid Behenic acid 1102722 1993644 908771 1475245 2132450 1316855 813401 2213827 729552 645547 2382927 926741 792730 2173653 1079794 1008628 1888696 1174892 Dodecanoic acid Lauric acid 19075984 16620678 14837564 29558340 25594340 13524086 22708192 36459864 10121311 18698344 17464726 15405773 24247800 18103994 15971786 19284334 22811286 22670894 D-Ribose Ribose 37824 19994 38596 60322 50245 40137 25541 35732 29445 19880 36158 29923 35893 53402 38177 33823 31968 33608 D-Ribose 1_5-bisphosphate Ribose 1,5-bisphosphate 272276 316282 417394 38556 64785 55082 328594 344949 428498 323769 369980 425749 68251 111757 136652 435109 664854 447596 D-Ribose 5-phosphate Ribose 5-phosphate 1048685 1235700 1104069 723774 1288410 1008676 845619 1659664 1048320 824181 1259790 1058637 751823 1175628 863597 1301901 1160146 1117717 D-Sedoheptulose 7-phosphate D-Sedoheptulose 7-phosphate 10827788 11825588 12901389 9294357 13979855 11726502 7793025 15270933 12269833 7578275 10523145 12297410 8405893 14751523 12967678 11619881 12075333 14010696 dTDP dTDP 380678 413955 397303 309392 396381 294750 310696 602695 383690 278001 355736 358545 246472 408508 369091 496703 376971 398253 dTTP dTTP 176264 52907 157475 111023 107666 138165 19021 86911 118956 16240 56811 117168 161333 Elenaic acid 145227 110919 170414 123664 124726 173463 104673 119776 118700 76035 109900 119692 86140 149230 131233 99325 103652 125131 EPC(d32:1) EPC 32:1;O2 239766 313789 300279 469525 395234 352478 293142 266851 225785 304187 337463 265886 397114 381827 325202 257393 240712 197288 EPC(d36:1) EPC 36:1;O2 540476 447473 429127 367009 332989 299800 435153 605065 481866 406891 452999 433443 416463 490993 330303 576570 659940 451782 ETF Ethyl 2-methylbut-2-enoate Ethyl tiglate 157408 376258 131494 166836 398024 123896 141057 384271 108886 104075 480256 110024 146743 500648 167755 129666 414468 114465 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 94964 142967 118473 73581 141335 86252 93666 145429 138681 104197 115990 107583 117528 161168 119344 139519 154655 109725 Ethyl isopropyl disulfide 150361 401033 364371 407138 828251 1092312 127562 427739 419280 102950 330506 357780 169575 665662 922057 180723 287474 548774 ethylpyruvate 360214 509300 301840 408988 550688 325059 356323 596619 360642 347421 512196 286304 330153 478668 406425 338182 520548 315732 Ethyl (R)-3-hydroxybutanoate 268319 244192 293816 210407 219948 240896 164241 302265 316703 208014 252510 351126 185178 329687 327833 346606 250231 313532 [FA (11:0)] undecanoic acid Undecylic acid 873104 3546802 782488 708045 3760322 741171 833512 3497575 845511 671289 3788162 678862 677843 3862376 811323 769479 3508769 727771 FA (12:1) Decenedioic acid Decenedioic acid 273086 391939 553843 285579 301599 417652 311681 394698 374364 333786 304839 396669 288452 338538 310759 327996 340571 344231 FA (12:1) dodecenoic acid Dodecenoic acid 267845 1254657 289001 279764 1405598 260572 242052 1436879 311411 214384 1362294 312298 259159 1071268 342475 297259 1368669 275092 FA(16:0) Palmitic acid 352710368 792980416 360229152 480872448 1014332928 381053056 371824448 971273792 310058720 342958208 817079744 358345088 426854784 856571456 368894400 358929536 805110272 401745056 FA(16:1) Hexadecenoic acid 28868898 28942568 49405260 53038400 53979776 71128216 20679538 42592844 40308232 17705846 35749104 51495248 23246176 62201988 64761228 31162106 34913616 48947976 [FA (16:4)] hexadecatetraenoic acid Hexadecatetraenoic acid 116210 48060 94427 39979 75987 94245 FA (17:0) Margaric acid 3366587 6579644 4054953 4098987 7476501 4253630 3308958 7676772 3530912 2198959 6496608 3730555 3344066 8564995 3715102 3032125 7171559 4312177 [FA (18:1)] 9R_10S-epoxy-12Z-octadecenoic acid 9R,10S-EpOME 484636 831043 470993 453419 953919 535861 395385 981906 469201 370466 750177 494313 421678 757857 617202 404309 839772 643301 [FA (18:1)] 9Z-octadecenoic acid Oleic acid 134378400 146813904 228574144 227217248 202591504 301616128 115917208 207828288 207709776 96786192 168735776 219799904 127449376 280875264 279895936 152909040 172795296 239687280 [FA (18:2)] 3Z_13Z-octadecadien-1-ol 435004 259100 339735 837805 531550 672545 260654 405401 280174 209300 481997 400839 324023 610305 560297 306498 246793 364639 [FA (18:3)] 9Z_12Z_15Z-octadecatrienoic acid alpha-Linolenic acid 2050039 1371620 2635663 2855832 2041696 2814343 2349206 2766249 1705144 2094039 1526027 2173446 2154116 1842903 2696174 2167705 1721994 2936195 FA (19:1) Nonadecenoic acid 1777532 1608767 2144156 1986944 2120534 2525424 1288273 2203368 1690564 1065928 1893659 1840969 1205208 2563611 3066781 1383472 1586884 2226308 [FA (20:1)] 11Z-eicosenoic acid cis-Gondoic acid 22828910 23150680 29796792 16538999 22103876 18705070 18366056 33864068 27335808 16697128 33031122 29928156 18803170 36282404 31785034 26710324 24188806 33836320 FA (20:4) Arachidonic acid 11794141 11786970 16662089 37910532 23261412 37580440 7220189 19772054 14528469 6532127 16028422 14315470 11323315 27220162 26763234 11813400 10328390 16079829 FA (22:0) Behenic acid 216242 289582 322342 207777 641689 317184 192511 420255 286235 195309 457596 315928 307571 376355 278851 171876 344819 336307 [FA (22:1)] 13Z-docosenoic acid cis-Erucic acid 3320023 2619649 3560676 2396162 2541147 2823427 2510144 4318605 3212954 1926018 3686090 3433762 2005319 3544803 2880312 3050683 2724317 3382459 [FA (22:2)] 13Z_16Z-docosadienoic acid 13Z,16Z-Docosadienoic acid 769482 663305 760598 702132 749482 732959 599478 1063356 609528 499788 719214 758334 520123 1122507 846072 826317 820356 833885 [FA (22:4)] 7Z_10Z_13Z_16Z-docosatetraenoic acid Adrenic acid 1265864 1088704 2234691 2564093 2025768 3302305 1018334 1530169 1701856 760383 1674747 2101001 1303972 2540159 2610420 1268017 1405863 2118040 [FA (22:5)] 7Z_10Z_13Z_16Z_19Z-docosapentaenoic acid DPA 2836103 3034183 4607694 7707106 5004753 9095230 2320026 3835275 4123114 1939268 4271173 4258915 2815838 7266070 7601139 2844290 2915757 4426610 [FA (23:0)] tricosanoic acid Tricosylic acid 204231 804333 177096 252924 858161 429835 194169 1022002 180991 139731 962581 324962 304582 1145450 152097 150692 933089 498019 FA(24:0) Lignoceric acid 1961249 1979478 1700714 2810964 2472411 2279118 1350323 2997477 1496817 1259936 2574645 1681494 1467068 2635620 2030860 1785096 2105408 2010089 [FA (24:0)] 15Z-tetracosenoic acid Nervonic acid 3807697 3606009 3812831 4514231 3451924 3803314 2858937 4737805 3580524 2321622 4335587 3925652 2554314 4019073 4004882 3656057 2985278 4170061 [FA (25:0)] pentacosanoic acid Hyenic acid 159080 801136 331317 396004 944439 455582 177869 957677 320174 976927 197080 313223 918714 194319 181074 1044240 292553 FA (26:1) Hexacosenoic acid 27308676 25231324 32404016 5478943 7235174 4473709 24722272 38317808 38342868 19101634 31659066 32776840 16145222 22171356 19598412 37597932 27474502 40064716 FA (28:1) Octacosenoic acid 952681 1089467 1294539 330497 535137 240719 991354 1960861 1590063 915765 1092790 1682437 698981 990956 732935 1754182 1356887 1805888 [FA (6:0)] hexanal Caproaldehyde 261622 258176 234564 259365 224754 433596 193625 374378 204616 145302 235365 233358 181092 368480 271875 305959 439144 345236 FA (8:0) octanoic acid Caprylic acid 2090945 3250203 2032885 1904053 3730003 1907782 2262586 3368522 2219508 1944055 3820907 2024543 2133370 3411640 1987788 1819629 3818750 2043468 FA (8:1) Octenoic acid 149087 235922 142009 135249 249096 102198 186412 220327 131772 119310 245109 146535 123919 215919 99700 109970 221686 119474 FA (8:1) octenal 2315779 4630482 3024592 2377382 1984375 4207318 2918288 4301027 2976894 1602242 3488150 2730041 1958457 2377042 4747481 4844947 6001463 1600846 [FA dimethyl(13:0)] 2_5-dimethyl-2E-tridecenoic acid 385534 1066217 446949 241633 1446870 597425 227517 1519850 370172 394767 1329426 412236 327773 1489324 558690 246299 1375675 583359 FA dimethyl(20:3) 1227584 1371314 1860853 1909227 2004903 2762092 1059476 2152976 1918245 806208 1879062 1905750 1140017 2569114 2585458 1312325 1694351 1905326 [FA hydroxy(11:1)] undecenoic acid Undecenoic acid 144364 401966 133677 163817 375894 107326 156264 380717 153344 127211 470192 137663 127412 391055 119665 188033 391056 160300 FA hydroxy(12:0) dodecanoic acid Lauric acid 154865 32737 165775 75004 149836 32961 32629 177897 181405 143077 33623 FA hydroxy(16:0)] hexadecanoic acid 534062 2904960 528739 517430 3109770 635702 397785 2765412 534880 473702 2903880 591243 374547 3180517 476729 524516 2738562 547466 FA hydroxy(18:0) 867366 1773959 795862 527538 2307685 846128 657239 2194414 850127 569084 1823692 792174 516610 2074046 840321 873401 1770580 781072 FA hydroxy(19:0)] nonadecanoic acid 2-Hydroxynonadecanoic acid 442308 441150 365127 660228 649413 638041 269034 574954 338379 261537 664880 405757 355113 848640 634585 403909 371752 417891 FA hydroxy(9:0) hydroxy-nonanoic acid 90437 351699 124828 127181 378762 75111 115161 318168 163805 119242 255377 188005 115190 348752 135721 120487 308361 85298 FA methyl(12:0) dodecanoic acid Lauric acid 1078401 4707357 1030607 1197779 4877255 1017515 1120807 4724329 1015092 751996 5005557 965954 866918 4955298 957731 1009219 4832505 1154559 FA methyl(14:0) 2634882 8554884 3973586 4289854 9026922 4101137 3030236 10401036 3350920 2497084 9324838 3820034 2969987 10650183 3197447 2994866 9468212 4290759 FA methyl(16:1) 2203470 1911525 3192857 4028355 3866465 5310338 1874702 4629325 3101380 1271010 2898034 3440861 1662083 4633797 4849831 2041139 3288205 3753746 FA methyl(18:0) 889589 1880880 973388 964651 2381422 851320 806570 2369516 746635 557159 2200566 870758 653225 2913589 813092 936785 1958675 851050 FA methyl(6:0) 1303574 5494913 1310458 1426946 5596998 1256294 1619810 5419945 1318549 1408407 5525554 1281341 1493841 6027014 1250752 1407581 5426375 1283111 FA methyl(8:0) 3894446 6469109 4116388 3673742 7958491 4045552 3896335 6432470 4393920 3621719 6443266 4151836 3354615 7600581 4254953 3636679 6289997 4409723 FA methyl (8:1) 323354 647308 333263 306546 765072 343300 254004 715672 266417 268014 699479 253725 264934 841287 307248 370607 755432 293390 [FA] Methyl jasmonate Methyl jasmonate 369931 2411360 326965 188940 2305816 180093 328306 2195944 281355 282022 2239708 146055 305232 1995698 332418 314938 2079467 192324 FA oxo(12:1) Traumatin 5330713 25180354 4032793 4687727 27121428 4139128 4527639 25861218 4144362 4352940 25028644 4089895 4477166 29317070 4161340 4412411 23754718 4566297 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 3-Oxotetradecanoic acid 95961 581309 154201 105003 736156 63789 135911 604155 171884 83540 709054 110011 152182 748407 94691 84612 616567 85656 FA oxo(16:0) 1047477 4034858 858167 1165856 4117374 855735 847786 4337819 838258 738629 4189559 756958 898180 4389741 964684 886882 3963002 1023191 FA oxo(18:0) 1553477 3441512 1245530 1839739 5773542 1331600 1322335 4717068 1391598 1275119 3932880 1307202 1835163 4318902 1249218 1390207 4191390 1838502 FA oxo(7:0) 368102 617618 300988 517478 733895 362384 553108 840211 374848 461055 707606 442912 403994 788896 292249 425598 707474 313356 FA oxo(8:0) oxo-octanoic acid 890846 759596 822964 689827 758664 963260 755879 982741 983647 614487 762530 1136539 841470 701246 1033326 853212 629241 921636 [FA oxo(8:1)] 5-oxo-7-octenoic acid 5-Oxo-7-octenoic acid 246795 1040262 196368 216123 1101382 233882 220342 922989 238849 221891 1045758 212216 215802 943575 221928 245849 925340 215943 [FA trihydroxy(4:0)] 2_3_4-trihydroxy-butanoic acid Threonic acid 5841190 5474423 5423756 4676395 6271766 4527927 3434336 6596386 4375114 3175492 5805466 5557962 4690964 8734512 6054626 5183509 4162210 4710899 Fumarate Fumaric acid 2962052 2920225 3475687 1540117 2913189 2295284 2481645 3438162 2859979 2022670 2945274 3120410 1908887 3174319 3150573 2534428 2494760 3321475 Furosemide Furosemide 136164 139704 121999 186136 160044 104931 111600 129723 101347 92647 168867 116815 115874 169713 126740 118465 128874 100286 Galactinoldihydrate Galactinol 192884 230921 68211 299378 209500 83801 137558 159201 101574 91736 384757 56635 146062 168192 88693 99081 161616 83368 GDP-L-fucose GDP-L-fucose 106746 102497 90907 88059 96182 85745 79715 127713 72812 45373 91177 95252 71460 122021 112291 89162 66375 80017 Gentisate aldehyde Gentisate aldehyde 38776 77856 35294 34934 43840 83742 42158 53795 45318 41679 45485 41560 30023 44049 101344 83523 44554 47181 Gibberellin A51-catabolite Gibberellin A51-catabolite Glepidotin B Glepidotin B 912956 902798 836401 725092 951219 669865 779148 886594 750839 763704 986927 818325 789235 866100 876510 953012 816217 856058 Gln-Leu-Lys-Tyr 1242305 1242151 1161023 1208930 1276920 1145753 1066089 1179866 1123634 1518685 1178857 962507 1347499 1213602 1248587 1142115 1180233 1103254 Glu-Ser-Ser Glu-Ser-Ser 343330 275441 285340 345854 352478 253041 244059 327043 234962 184096 312178 250590 199424 406198 317621 283943 226671 254605 Glu-Thr Glu-Thr 1081718 984732 836352 955850 1068137 895070 1135300 1901009 937306 792658 1217586 951312 828304 1638167 1199782 1442019 987421 1410454 Glycerone sulfate Glycerone sulfate 66648 94172 107545 34778 84160 56057 60227 97492 88763 47596 91292 79388 41499 90802 83016 87605 98025 88205 Gly-Ser Gly-Ser 91391 81045 80599 100668 103873 120900 75580 101914 57540 67545 137824 64235 99859 74266 163495 107379 63010 157092 Guanosine 3^-diphosphate 5^-triphosphate 126253 157808 131259 124940 137447 85110 141970 129699 140633 111976 112450 147160 137255 135121 121320 121376 134157 128604 H2S2O3 99907 291382 426112 40427 181128 176544 68377 457599 345993 63625 188294 385915 29903 234606 478174 129941 278518 479419 Hexadecanal Palmitaldehyde 1562446 1158499 1188903 2322611 1827847 1953627 747747 1460221 970187 748063 1585116 1115658 993937 1915657 1785204 979978 847597 1122968 hexane-6-ol-1_3_4_6-tetracarboxylate 80353 75668 79185 78490 73063 86086 98947 85655 103836 77628 71729 80856 74255 81873 93626 99026 75824 139776 Hexanoic acid Caproic acid 2498180 8267329 2232083 2255853 8449779 2359726 2547904 8252972 2547983 2111755 7573517 2228523 2568622 7989890 2080841 2129141 8152287 1998386 Homophytanicacid Homophytanic acid 251165 1233866 169114 1644458 183245 173939 1358954 177588 224329 1634095 246026 282477 1850366 224211 1538116 218379 Hydantoin-5-propionate Hydantoin-5-propionic acid 14644 40879 18128 37849 19445 12646 19689 13606 11085 11057 19769 15670 Hydroxypyruvate Hydroxypyruvic acid 130120 101421 138859 66860 79844 65299 114004 166682 97947 71767 127442 110892 78590 115819 88964 120754 96170 134190 Icosadienoic acid 11Z,14Z-Eicosadienoic acid 3154884 3762424 5609408 5010550 5845255 8290452 2969849 5194475 5160372 2592480 4192195 4806024 3109497 7210238 7757923 4018611 4121551 5607930 Ile-Ala-Ser Ile-Ala-Ser 58193 39114 49498 65952 52584 47576 56745 57832 61878 52894 40759 63659 69019 61339 47800 46340 43526 52339 Ile-Met-Met-Pro 86327 50246 58121 52142 66506 43151 49851 51455 45051 45292 75365 54110 47298 135684 84758 89565 41993 77525 Ile-Phe-Pro-Pro 768364 1400613 1055824 560061 858350 626183 697263 1637141 865069 534486 972243 1219482 532412 1575824 1150050 811560 1129176 1166203 Iminoaspartate Iminoaspartic acid 9109 9766 11151 IMP IMP 1410863 1689661 624042 2629765 2391116 1849841 510585 1543845 488838 703910 2140172 682181 1716309 2540978 1091966 1150854 732023 565246 Indicaxanthin Indicaxanthin 204147 158458 144496 176203 201124 145122 133860 173276 117606 132169 146373 167759 151216 200530 159320 198681 133846 140672 Inumakilactone A glycoside Inumakilactone A glycoside 190400 320030 329794 437408 184214 196397 359869 223172 159929 360847 278954 113104 307868 261557 281656 313637 264779 L-Aspartate Aspartic acid 206489792 199397280 217462144 120332464 199701744 150355664 167975248 229398384 196444224 141859360 191141840 222843280 139783136 216651568 211572288 173173024 171294400 219227488 L-Cysteate Cysteic acid 1371022 1254089 1411829 491197 1011264 741730 1038240 1572722 1288406 696988 1212564 1351320 720396 1412607 1133410 1290114 997047 1442947 L-Cysteine Cysteine 15926 L-Dehydroascorbate L-Dehydroascorbic acid 921556 839367 694670 415637 874166 443825 551165 1330664 682655 478693 949366 631696 570132 982840 776144 705535 781146 745937 L-Erythrulose Erythrulose 77916 74557 91446 118257 125073 124607 102022 79243 87664 117995 107919 88073 74775 76874 131310 48768 43151 137468 Linoleate Linoleic acid 21165430 16389089 23191434 36735944 26475620 33859436 24483176 35158288 19623646 21538092 16857740 23840140 27190042 25707200 29901106 23814304 19696516 30607836 L-Kynurenine Kynurenine Magnoshinin Magnoshinin 475355 3503310 398336 492924 3708412 366735 537185 3344640 355104 490238 3727828 417745 484187 3311409 380348 445743 3696918 381484 Maltotriose Maltotriose 56644 58782 60097 65444 77583 82898 48483 36039 49976 36629 48086 54911 44938 65317 78377 45141 40760 56380 Mesaconate Mesaconic acid 199654 185639 138328 226505 244564 165408 134582 221875 162530 156721 203280 161271 175798 274846 194856 182740 146545 152031 (+/-)-Methyl 5-acetoxyhexanoate Methyl 5-acetoxyhexanoate 115395 410975 101897 122363 331423 81969 132803 370176 143355 113785 383145 134103 94415 444379 78625 148135 405019 93667 Methylimidazole acetaldehyde Methylimidazole acetaldehyde 82409 57196 58674 65131 44819 73145 63260 47276 220325 62031 134641 48949 63996 88654 61115 89603 47952 83192 MG(18:0/0:0/0:0) MG 18:0/0:0/0:0 Musabalbisiane B 300278 362269 292822 879701 206434 N2-Succinyl-L-arginine N2-Succinoylarginine N4-(Acetyl-beta-D-glucosaminyl)asparagine Aspartylglycosamine N6-Galacturonyl-L-lysine 188568 101275 114894 141753 139273 118116 79590 147688 91226 80313 138788 114679 98240 185741 138545 128474 105187 108471 N-Acetyl-D-glucosamine 1_6-bisphosphate N-Acetyl-D-glucosamine 1,6-bisphosphate 600003 620735 743565 121379 307950 173447 540479 832996 666236 311740 581697 792610 180102 390023 450850 494886 676637 792271 N-Acetyl-D-glucosamine 6-phosphate N-Acetyl-glucosamine 6-phosphate 3629168 3516679 4231122 2997579 4589868 3571775 3152353 4390383 3805695 2173589 3729019 4221797 2432689 4902316 4212199 2929260 3429870 3970234 N-acetyl -D- glucosaminitol N-Acetyl-glucosaminitol 250112 268190 269921 112978 332884 267061 173205 331326 320966 69811 169415 299650 187486 379561 209381 229435 279799 174070 N-Acetylglutamine N-Acetylglutamine 882244 637610 702889 542759 673596 493706 540664 854843 666174 467380 852684 727016 540262 967213 798487 730076 565366 800361 N-Acetyl-L-aspartate N-Acetylaspartic acid 2581541 1697590 2286458 682805 1219985 1125943 1603301 2554473 1678546 1246798 2139250 2062140 827637 1813842 1805334 2091612 1600696 2852872 Narceine 447194 377173 428424 326032 382108 256057 338345 398042 332088 280303 403583 368583 325820 522216 369139 344521 317924 361569 N_N^-Dimethylurea N,N-Dimethylurea 105640 92682 92142 123750 129419 85556 104656 122294 60332 67602 164836 78150 108206 149747 145200 120976 66063 116192 N-Nitrosoproline N-Nitrosoproline 82036 167018 122420 27788 110345 88551 79473 153537 130087 111175 130807 112423 74533 155119 153833 179044 198376 189434 nonulose 9-phosphate Nonulose 9-phosphate 271992 215773 257046 234602 298884 262733 191837 313438 215857 152642 224166 258161 207793 343191 299287 246440 184061 256924 N-Palmitoylsphingosine Cer 18:1;O2/16:0 4965991 3551338 4755595 3601532 2658097 3652808 2747337 6691626 4943843 2396370 4389559 5943707 2559055 7913812 6359332 5955026 4555323 9908934 N-(Tetradecanoyl)-sphing-4-enine Cer 18:1;O2/14:0 1096458 824187 837572 1071477 1106752 789818 446119 780698 580286 594559 1266846 780720 790131 1561411 1435844 806919 663428 795275 N-Undecylbenzenesulfonic acid N-Undecylbenzenesulfonic acid 2391311 3067459 4103915 2594876 5815004 3450835 3600582 5068182 4609206 2318215 3506588 3681953 4159014 7197763 3591489 2165450 7793822 4688605 Octadecanoic acid Stearic acid 174116688 315180608 148893616 218516608 347181024 146141600 202143376 423058368 121761512 170938672 318239296 138216352 232376816 317107744 151991072 170382384 329168704 188837024 octulose 8-phosphate Octulose 8-phosphate 524994 523013 470312 538101 648420 439256 365908 641474 489420 363955 640760 515381 458890 726230 526234 520114 427434 472817 Orotate Orotic acid 80653 66787 61230 83979 154778 164145 20532 63356 51346 32829 60096 42832 74215 54011 31196 64054 Orotidine Orotidine 147797 153790 164534 45499 161114 100895 104259 205450 162332 71218 145202 164761 96254 218660 174238 144567 158603 179011 Orthophosphate Phosphoric acid 1037011 1129004 916046 906058 1046522 979677 1199195 1086625 998463 1173269 1149272 967588 1223055 1086654 1208164 1138769 1027919 1235783 Oxalate Oxalic acid 194280 211801 191499 199491 227408 218552 221081 204571 186070 201569 226116 200266 204937 196768 212799 193724 242139 187829 PA(30:0) PA 30:0 1536953 1298785 1615931 1270742 1460339 1963188 1152700 1271033 1774778 1138542 1257606 1479429 1283299 1283941 2098467 1775876 1048434 1690884 PA(32:1) PA 32:1 2827282 2537894 3190657 2762565 2974409 2885912 2773329 2963057 2812974 2535906 3222941 2885104 3132218 2611428 3317449 3362975 2018316 3027206 PA(34:1) PA 34:1 3528415 3389650 3222202 2740317 2920687 2816791 4003841 3538322 3704249 3371670 3138606 3456631 2625413 2837906 2627952 4196935 2344255 3413202 PA(34:2) PA 34:2 2625473 2174606 2254371 2082665 2644530 2091275 2229641 2183081 2032296 1970464 2189171 2108061 2106900 2222120 2157915 2275782 1471812 2412713 PA(36:2) PA 36:2 4277411 3396188 3573654 2901593 3523237 2848765 4769262 3648588 3868960 3943307 3669661 3528836 3670204 3579902 3421855 4071347 2903749 3417862 p-aminobenzoyl glutamate 4-Aminobenzoylglutamic acid PC(31:2) PC 31:2 601031 520643 748618 386488 605335 655063 408951 638010 625892 297431 550615 743210 413638 766304 778203 577851 478022 855699 PE(30:0) PE 30:0 303616 260151 277008 298062 374907 353268 240720 276307 271492 265557 239964 265901 264783 356303 335421 271440 222751 335181 Pentadecanal Pentadecanal 251663 201074 194788 414424 303780 276159 85704 169160 199386 69245 242080 219509 158413 259776 278912 185080 110119 240054 Pentanoate Valeric acid 2337637 5321999 1918894 2057936 5130252 2135274 2428607 4357263 1856660 2566489 5243536 2099625 2069271 5674047 2501577 2765134 5514261 2173371 PE(P-38:3) PE P-38:3 156727 115013 148003 150103 202456 183186 104747 160341 125781 98836 139264 139395 106651 146796 167822 134087 117810 166645 Perfluorooctanoic acid Perfluorooctanoic acid 1382279 1244905 1377746 1356963 1490508 1312106 1371884 1301266 1196900 1163834 1344809 1591236 1680353 1250328 1448730 1434977 2081178 1375133 [PG (28:0)] PG 28:0 1504839 1041912 1182032 807145 1388798 970313 1057446 1147763 1091448 981222 1618546 1332212 1241307 2232919 1800187 1195330 878076 1351720 PG(30:0) PG 30:0 2898131 2683424 3555760 1504000 2474552 2853822 2569397 3468160 3608133 2240479 3212189 3728664 2367898 3643187 3496833 3837794 3185597 4183606 PG(34:2) PG 34:2 1603429 1461429 1299683 1786774 2123644 1471001 969511 1417110 1060147 1036444 1477873 1422451 1141142 1629481 1656462 1208149 1105438 1361244 PG(34:3) PG 34:3 518566 350518 403037 560955 476414 480475 308339 377961 305388 199088 349381 423159 265077 457151 419475 394575 273055 317219 PG(36:2) PG 36:2 7129440 6732728 5496252 8589123 8324517 4940781 4995329 7576769 4691651 4347170 7207703 5149596 4597730 6789420 5196307 5649976 4491107 5140324 PG(36:3) PG 36:3 2183114 1872499 1598389 2351977 2516920 1754209 1419260 2268963 1512077 1132811 1918875 1818741 1341686 2011172 1738527 1697190 1320012 1592936 PG(40:7) PG 40:7 1982177 1718764 1213689 4612764 2158124 1278579 1292332 1896082 1196698 1171711 2237231 1162753 1268690 1594711 1366090 1460856 1033687 1204113 PG(40:8) PG 40:8 265820 269436 204391 340218 237252 205027 138833 195373 170199 177907 216382 187289 146377 193096 187847 172262 145929 152405 PG(42:8) PG 42:8 332942 359780 226932 660682 488600 273327 215258 302068 254077 234769 403734 244243 274047 336505 187141 233507 198663 264316 PG(42:9) PG 42:9 241030 254805 177946 406742 275604 180426 128964 233486 164375 171998 284635 138250 167630 213457 158168 162425 149503 148006 Phenol sulfate Phenyl hydrogen sulfate Phenylpropanoate Hydrocinnamic acid 5644691 30929906 6111160 5312803 31131428 6057330 5366086 28733578 6770220 5106032 30772314 5973382 5267190 31292890 5367732 5166385 28672652 5577258 Phenylpyruvate Phenylpyruvic acid 88187 520948 95910 105807 666402 97592 78144 426133 118779 77985 445712 133577 147745 501725 93953 93299 486510 106877 phosphinomethylmalate 105880 75325 57691 18732 16954 19932 59280 96882 54352 59985 83219 65762 13851 37473 37157 85033 47093 86581 Phytuberin Phytuberin 817434 736199 1194149 696410 685792 854008 710606 1256677 930378 759156 751822 1019598 599106 870732 798746 836816 845494 747477 PI(28:0) PI 28:0 1327198 1383571 1968297 1417021 2217612 1913225 1179795 1084231 1577623 1131633 1511662 1601809 1603114 1625414 2190908 1391431 1244160 1408675 PI(30:0) PI 30:0 11210060 9946539 12698341 14159834 11107797 17168906 10051724 9309137 12146530 10517569 11673616 12336854 13954892 11910646 17366408 12307826 8104397 11315971 PI(30:1) PI 30:1 1665188 1126357 1778934 1745107 1880857 2017596 939825 900698 1104586 1173090 1908254 1502367 1849908 1658938 2204496 1322967 1120910 980817 PI(32:1) PI 32:1 13305864 11371000 16250007 15075293 15112385 17151632 12730978 11757447 13942361 12502613 14628833 14042262 15131641 13023157 17957192 14693796 10504444 13693697 PI(34:1) PI 34:1 25566688 23007236 23626028 23899006 20215146 21834608 30494080 28651308 24705472 27372014 24454910 22307782 24617906 20298162 23829136 31146036 23480280 22191652 PI(34:2) PI 34:2 6834442 5270953 7456985 7348096 6540553 7847245 5468496 5493968 6638418 6006350 6744126 7008979 6239910 6043708 8312936 6754318 4907153 5781003 PI(36:2) PI 36:2 9813740 8068364 8641010 8335264 8720471 8394547 9758805 9861832 8647566 9931735 8995946 8352906 9246296 9832975 9682725 11089279 7538774 7846213 PI(36:3) PI 36:3 6284832 6300639 6264605 6924617 7123384 7720155 6938000 7208661 7125805 5633383 6306721 5729092 5502054 6453927 6368731 7515304 5704511 6190649 PI(36:4) PI 36:4 5727468 5232949 6158502 7066588 5821349 8305880 5619500 6442662 6668857 4695749 6125570 5855173 4629095 5426554 6522848 6327143 5094543 5838662 PI(38:3) PI 38:3 5007409 4007229 3495141 6485790 5472115 4032723 4930331 4878354 3086816 4698881 4303060 3210711 4269583 3945658 3991725 4989356 3283417 3189915 PI(38:4) PI 38:4 5814895 4987156 4940318 8182592 6101307 6147585 5194700 5630705 4512792 4951193 5180732 4968475 5031830 5020516 5773365 5839127 3604597 4213302 PI(38:5) PI 38:5 2894275 2415929 3066319 4262434 3137339 4275826 2644081 2922205 2762316 2133988 2599272 3183889 2165570 2635143 3643445 3279306 2093454 2948120 PI(38:6) PI 38:6 880764 787134 743320 1135827 782833 1175601 737411 719269 906495 587954 789805 705080 578396 986851 919007 1052003 589837 777092 PI(40:5) PI 40:5 647417 520926 605654 888261 744795 766747 579393 554253 459200 630261 594804 754186 515324 547726 585509 651187 556132 483501 PIP(36:2) PI P-36:2 3121478 3358981 3034708 2015845 3372116 2549784 2142304 4077149 2593680 1825980 3773883 3168337 1625901 5528889 3638676 2512083 3305510 2652700 Pipericine NAPipericine Polyethylene_ oxidized 55168 425221 47168 106967 452056 32145 84261 450049 43186 83119 372515 36736 79568 373813 45951 46872 369792 42924 Potassium 2-(1^-ethoxy) ethoxypropanoate 250279 242881 308488 220098 258463 215645 169864 249539 207638 512465 1142678 277073 600489 1316080 839155 689647 649161 703318 [PR] Abietic acid Abietic acid 1236597 1396212 1418943 3728389 2048052 3452582 757701 2080027 1489793 584866 1801768 1581102 1051843 2697315 3267250 1412021 928518 1638524 Precocene 2 Precocene II 246532 295499 347579 43011 252221 251708 62899 345211 Propanoyl phosphate Propanoyl phosphate 51501 73522 78450 46897 109285 114005 35293 99294 84031 15438 75114 93616 28102 105167 103200 37410 114039 82157 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 448666 496634 517815 846312 634281 644320 178442 650360 235800 363323 587980 343549 442174 729286 831501 547495 399558 535049 PS(19:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) PS 19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)* 786803 442417 488826 1273932 847111 1190500 508141 658545 499250 518414 477981 611075 486152 725069 812348 571297 376206 585240 PS(32:1) PS 32:1 2001377 1642513 2188767 2313320 1778012 2013918 1729411 1676600 2083488 1861296 2233444 1911817 1845836 1747307 2307435 2019368 1305163 1879117 PS(34:1) PS 34:1 4901313 3846064 4803429 3752047 3383556 3612582 5114587 4608345 4894805 4660430 4746375 4466556 4151552 3855846 4051768 5441247 3683375 4746042 PS(34:2) PS 34:2 3822956 3063700 4154118 4016241 3664330 4338283 3263349 2993078 3611317 3454519 4398965 4211164 3554002 3625425 4433385 4309253 2779608 3671048 PS(36:2) PS 36:2 13070790 10157810 10909922 8525941 9345906 8367173 12544437 11998851 11669086 12415644 12274003 11190582 11343542 11439659 11822785 14318977 10778824 11054375 PS(36:3) PS 36:3 3179637 1956676 2891246 3022273 2566321 3258803 2160732 2157644 2313555 1994480 3020253 2798993 2281979 2915381 4002536 2518634 1894613 2396452 PS(37:1) PS 37:1 732399 540832 478749 643350 724591 616003 594831 572181 543388 585487 421714 511492 545501 549668 244464 619185 256529 531694 PS(37:3) PS 37:3 2009304 1921786 1991959 3486121 2763539 4522240 1746686 1741203 2120043 1412667 1375781 1972510 1225099 1491884 1730707 1966362 1508596 2166867 PS(37:4) PS 37:4 1909570 2469519 3037304 6400186 3747675 7255184 2201547 2709079 3267422 1637572 2147343 3018300 1471186 2157156 2948120 2489531 2213226 2708844 PS(38:2) PS 38:2 2700900 2091152 2107466 1109880 1354480 1051245 2689521 2743781 1828941 3142182 2622351 2470575 1930645 2393541 1596730 2799807 1920746 1952538 PS(39:2) PS 39:2 1692482 1195849 1518240 629059 1003335 720045 1689492 1427738 1156114 1681426 1105380 1420618 1046840 877616 880597 1553861 1210019 1527990 PS(39:3) PS 39:3 2220535 2276335 2090590 1900400 2064788 2132620 2288860 2501336 1745351 2394583 1984824 2182334 1727962 2200516 1898286 2315201 1826261 2099549 PS(39:4) PS 39:4 4342886 4445727 4886958 5135175 4577998 6256387 4364021 4227299 4526379 4196427 4245586 4717744 3694324 4049614 4703614 4615879 3542609 5032184 PS(39:5) PS 39:5 2485962 2516477 3293359 4302153 3755320 5886853 2538576 2650042 2903305 2110676 2593627 3809726 2155503 2625751 3566253 2828859 1930852 3071368 PS(40:7) PS 40:7 1162528 801504 1053950 1923351 1283544 1662107 623836 766491 899565 856014 1286227 941651 1037447 1361119 1321559 808636 608960 885946 PS(41:4) PS 41:4 24842430 21171888 21557712 20494104 22515744 19013542 23499214 24140858 19418998 23980560 23823490 20953504 21869482 28635960 22960742 23012606 19277408 21174838 PS(41:5) PS 41:5 48564380 37624216 49617988 46652380 40502248 45630592 42588760 41400584 46081364 42639584 46797368 46331884 40752312 52876688 51858176 47106204 36064392 50310996 PS(43:4) PS 43:4 1414635 1360389 1026999 959935 1057413 751557 1430313 1380897 906327 1221484 1363166 1029541 1181702 1452983 933185 1558289 1275013 1238073 PS(43:6) PS 43:6 2789731 2349447 2567368 3480467 3514275 4575244 2087049 2628054 2406951 2218919 2439437 2555586 2709486 3728176 3817473 2654596 2148596 2762367 Psoralidin Psoralidin 133491 25058 184970 54505 53057 99825 25118 113357 52896 26137 130742 90399 27321 Pyridoxine phosphate Pyridoxine 5'-phosphate 196212 145963 241274 174111 232349 178390 160516 209776 226317 206803 280644 250775 142861 231322 214742 130149 112473 190903 Quinoline yellow 444970 385457 323503 360549 464794 313283 401324 447608 246268 525144 513644 347840 284027 441396 471759 434097 271671 468411 (R)-2-Ethylmalate 267658 408914 387703 148988 282611 216222 316039 541577 468951 269298 182876 425337 174943 194874 267449 435018 414834 462806 (R)-2-Hydroxyglutarate 2-Hydroxyglutaric acid 14752970 10421283 11179046 10753198 13243893 9027338 10094327 13602582 8320275 9125989 14401599 10743037 10276100 18110750 14613246 11554751 10483909 10941612 (R)-Lactate Lactic acid 4082717 5122284 6230574 2809137 6795298 7508647 3326136 6881499 5226751 2741846 5825889 6089050 2798482 6486008 10058497 3735538 4927372 8979665 (R)-piperazine-2-carboxylate (R)-Piperazine-2-carboxylic acid 153642 119350 103132 111079 168711 112196 125607 154928 75813 109512 209272 123931 159514 176363 177028 148388 100042 160212 (R)-S-Lactoylglutathione S-Lactoylglutathione 64497 96939 76554 11592 82270 53588 59831 128276 85516 42021 123427 86534 34139 106784 86453 82064 94090 114218 (S)-2-Aceto-2-hydroxybutanoate Acetohydroxybutyric acid 290291 305880 321438 137990 273698 240986 235582 366297 290644 216019 283279 312807 204585 351184 399671 293107 261133 457736 (S)-2-Acetolactate (S)-2-Acetolactate 86461 93625 100824 101380 79512 66429 133669 84371 51470 100493 108574 76427 70911 156181 136143 81583 71645 140284 (S)-3-Methyl-2-oxopentanoic acid (S)-3-Methyl-2-oxopentanoic acid 1344839 1268320 1316360 651635 1508294 1054982 1170902 1509666 1167415 973999 1377893 1307059 867458 1141687 1357012 1276649 821214 1823471 Serinyl-Serine Ser-Ser 102715 85722 86839 101498 136642 173814 79751 119296 67394 125560 175882 71046 92537 100641 195018 117957 64488 184818 Sinalbin Sinalbin 177809 175816 158984 300935 240758 210542 157059 219137 145346 146884 213299 143716 290165 290417 268217 218290 149030 178775 (S)-Malate Malic acid 17405670 21551126 42034308 14982595 29231962 40667060 11938068 33104176 40125456 8637379 19258520 40176048 11064265 33468582 44356380 18134450 33464948 45273008 sn-glycero-3-Phospho-1-inositol sn-Glycero-3-phosphoinositol 10081986 8892916 10364305 7335349 10644067 8881793 7453456 10373211 8969746 5376178 8821967 9925706 6733429 12351765 10679008 8183904 7369540 9598219 sn-Glycerol 3-phosphate sn-Glycero-3-phosphate 10626262 10860308 14470290 11835951 12778670 15019779 9939813 13962848 14747005 7255584 10594021 15047193 7521631 14907287 14670282 10716687 11422175 12746611 sodium dodecyl sulfate 8245311 6416674 6463637 8652050 7062802 6786895 11695564 19970418 4910333 8496499 7338674 6915747 13959872 12012434 7872541 7915101 10889510 9223599 Sodium Tetradecyl Sulfate 2059014 1503328 2025567 2444841 2125230 1881919 2803018 3344767 1607866 2033854 1957531 1799262 2722306 2001126 1920763 2155154 2855208 2195092 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine Cer 18:1;O2/24:1 276351 289584 353869 1100556 488467 602893 237699 408553 264180 176221 371631 340094 278113 562641 439085 338901 251997 466023 S-Sulfo-L-cysteine Cysteine-S-sulfate 36328 14539 17057 18534 29914 15592 12127 12557 32013 34184 9643 15176 10630 15530 15466 Stachyose Stachyose 176200 139018 189929 238882 215333 190603 139874 174323 149826 106185 170422 174714 143556 242130 209189 157252 132797 162606 Succinate Succinic acid 6105528 6747480 9699244 4213438 8249797 8799601 4360965 10380307 7648300 3600382 6520189 9649238 3142820 10093259 10360071 6319469 7602835 11559888 Sucrose monopalmitate 325982 421533 468796 320849 455538 399483 344623 581126 439395 325262 370743 458862 295646 513723 433812 528585 583308 567818 Sulfoacetate Sulfoacetic acid 54552 59974 46351 55512 45620 51954 46901 131051 61534 64040 60116 44651 52838 75061 43189 52129 72373 64465 Taurine Taurine 19531460 14594454 19586980 2388366 16174561 14852832 16164027 21067818 17208960 11695606 8223006 19404868 11932221 16756222 17694858 20366370 14828040 19931546 Tauropine Tauropine 107519 67296 89081 67808 60270 75638 100804 68764 76913 48281 81559 75428 92712 83440 109945 61015 102325 Tetradecanoic acid Myristic acid 19760030 33765708 33992896 34578944 52674200 40945988 14845570 45094220 24868834 14281016 37966844 29039056 20184444 57890364 39992580 18529528 39527580 31129494 Tetrangomycin Tetrangomycin 8746869 623753 1014506 12087094 2478952 2498836 10091085 1240304 705766 9164118 2665989 1091840 10811538 1217276 73299 9541924 41520 2478611 Thienodihydropyridinium 483295 684413 171950 3146184 449954 176969 241611 312609 178424 372161 2595668 152395 481646 713962 200898 259612 340644 192386 Thymine Thymine 720008 674511 703870 454398 894751 1049240 493634 822563 744267 425326 793730 728852 438976 795791 756164 724944 644914 703750 Tipredane Tributyrin TG 4:0/4:0/4:0 288497 1838791 395566 307805 2318943 381790 206946 2172772 401326 192385 1839099 435119 253927 2140577 452012 233070 1626933 428171 Trifluridine 161426 125155 102460 98295 79407 38610 69056 113173 82441 63433 200398 86019 74155 96687 83022 137972 66041 112451 Trihexosylceramide (d18:1/16:0) Hex3Cer 18:1;O2/16:0 105899 94061 82290 135384 120125 171030 105185 91577 73113 96907 76393 77404 94375 53249 95404 133287 106230 86698 Trihexosylceramide (d18:1/22:0) Hex3Cer 18:1;O2/22:0 310615 268991 202055 315175 313051 362526 95206 442845 198411 114643 166148 249430 153190 219386 261998 273005 180603 248812 Trihexosylceramide (d18:1/24:1(15Z)) 1178774 908180 878108 1247621 1198200 1089882 890760 1048494 934227 526672 869723 969198 641548 934546 1039691 861231 744912 879993 UDP UDP 11047331 6915745 5855190 6265513 6384026 3864224 5844257 8653774 4775794 4745463 8765810 5983272 4187437 8304751 6859257 8197672 4462219 5866296 UDP-glucose UDP-glucose 23182968 17259592 15273302 14985334 19381832 13575772 11983620 19241632 12768650 13138747 21418996 15856892 15407185 27240098 21404176 20190698 13299677 15793512 UDP-glucuronate UDP-glucuronic acid 89621 100173 109239 86590 115928 138904 65780 103495 99703 65426 73719 106289 52924 95781 139228 103916 72401 103038 UDP-N-acetyl-D-glucosamine UDP-N-acetylglucosamine 32395612 24296284 22902430 19670000 25333524 15268821 19343610 30525054 18360736 17853304 27352148 22887618 18668568 33878196 25903112 26265044 19604558 23015354 UMP UMP 9109790 9646003 10293874 5834511 6976747 5114462 6837838 11972829 8555361 6644587 11205320 10205402 5711906 12823893 14566569 9292408 12477476 12392170 Uracil Uracil 3279397 3819658 5073217 2209234 3441254 4688603 1647218 5705209 5074145 2035365 4750827 4731534 2099954 4862376 7556874 3652986 4154455 7078449 UTP UTP 2868862 1358392 1406708 1758952 1502519 1007782 1748146 1708807 1301125 1424935 2035014 1516646 1103030 1618091 524806 2188648 900089 1105771 Xanthine Xanthine 36229 38874 42796 62267 92563 63586 16038 52234 26765 14495 51600 44743 31550 37300 56648 12897 30678 45288 Zopiclone N-oxide 88241 94995 84305 135497 86379 79334 104042 88411 87983 100492 103453 107758 113861 86772 80777 85122 93200 72747 α-D-xylosyl-(1->6)-β-D-glucosyl- (1->4)-β-D-glucosyl-(6->1)-α-D-xylose Melibiose 78414 162297 99325 107070 82006 96055 97536 40465 33816 68108 117514