metabolite_name S0001_POS S0002_POS S0003_POS S0004_POS S0005_POS S0006_POS S0007_POS S0008_POS S0009_POS S0010_POS S0011_POS S0012_POS S0013_POS S0014_POS S0015_POS S0016_POS S0017_POS S0018_POS S0019_POS S0020_POS S0021_POS S0022_POS S0023_POS S0024_POS S0025_POS S0026_POS S0027_POS S0028_POS S0029_POS S0030_POS S0031_POS S0032_POS S0033_POS S0034_POS S0035_POS S0036_POS S0037_POS S0038_POS S0039_POS S0040_POS S0041_POS S0001_NEG S0002_NEG S0003_NEG S0004_NEG S0005_NEG S0006_NEG S0007_NEG S0008_NEG S0009_NEG S0010_NEG S0011_NEG S0012_NEG S0013_NEG S0014_NEG S0015_NEG S0016_NEG S0017_NEG S0018_NEG S0019_NEG S0020_NEG S0021_NEG S0022_NEG S0023_NEG S0024_NEG S0025_NEG S0026_NEG S0027_NEG S0028_NEG S0029_NEG S0030_NEG S0031_NEG S0032_NEG S0033_NEG S0034_NEG S0035_NEG S0036_NEG S0037_NEG S0038_NEG S0039_NEG S0040_NEG S0041_NEG Factors Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:POAG Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Factor:Control Possibly C5HN4OS_POS 3654848 1001000 847768 1932554 1624471 720958 757262 4651253 4568242 3565867 2257411 9148046 4900350 4623549 3980278 1049008 2176655 1748978 1289937 1629194 1235915 3100720 962927 1496133 715372 3126582 1435061 2334420 788784 1916315 2068394 1393740 1036415 2416909 1226646 1011527 624600 843764 2054325 3015961 UNK MZ 182.5118 RT 0.40_POS 376731 6641318 3996998 8263913 275429 370538 678306 893193 84762 91813 172467 3524795 365696 165761 321261 131215 54354 244758 134045 693885 215567 157913 519945 92066 175220 3939094 273214 970277 113766 323608 332106 186205 3959986 971442 6314231 595026 493731 BETA-ALANYL-L-LYSINE_POS Possibly C18H31N12_POS 147594 79452 176100 187908 4333695 1717940 2371684 835878 1972122 3425120 1654523 1955475 170404 130715 235996 42670 177060 186463 119776 159601 UNK MZ 254.1833 RT 0.53_POS 255028 304540 516604 Possibly C9H19N3O4_POS 173652597 77759982 110838782 93765918 165007593 143812296 134731823 145103905 206840969 212410563 234343678 183774452 121865901 154085671 187740869 87491101 218476612 228935142 124881644 117508480 131932769 182235826 159341658 175732458 153481047 107975696 171621002 148147442 186120934 77801144 151757170 160032012 188766855 189753680 190905432 161260597 89988498 104220202 65152797 126166002 221518984 L-ARGININE_POS 27790007 52571127 46375317 55896556 50685500 43188522 43849771 50431659 50461155 52697261 55062575 36681436 36200311 49503425 38944233 37968800 29446395 42525308 42991361 35527085 28154421 44723916 37940629 51825136 44924623 45713262 42505422 50941807 46551729 40297387 49558896 45400552 47815478 43344061 47334304 24357975 41337583 50424687 52613287 41350557 57654067 L-LYSINE_POS 121467 250114 39721 125464 141847 174929 83190 Possibly C11H23N5O3_POS 524404 144157 225575 223231 304144 271478 530917 204930 153816 132422 137262 149275 106775 202709 134820 196761 265182 148330 142961 136499 176772 245739 515061 433258 369252 411173 153331 334714 206518 Possibly C11H23N3O3_POS 212942 655935 437673 420996 329117 423388 348623 576378 258292 371644 189965 270496 230129 358402 210577 411496 281862 155762 312482 214480 801437 213864 163929 403406 272621 1400241 475213 613901 276656 249986 Possibly C14H28N4O4_POS 688163 810185 481075 742045 1125421 522069 682961 683482 403473 326722 783386 574552 545861 832360 309623 566700 436798 439305 385235 731645 430047 800623 701824 782325 593205 996992 693563 684939 597756 470499 647978 634462 UNK MZ 97.5839 RT 0.55_POS UNK MZ 141.6065 RT 0.55_POS GlyLysLeuGly_POS 1836147 4264333 925262 2399601 1607550 2174600 1497984 1583997 1951602 2436165 2121584 842703 2403272 2072164 1234747 1898023 3005963 3656469 1371854 974984 1156604 2849418 UNK MZ 118.0972 RT 0.55_POS 66809 502501 197667 429560 49208 481187 308787 170482 Possibly C12H24N5O14_POS 1494361 1312926 437260 1881357 4616673 6282339 4755527 8893509 3899285 1782091 2199419 113404 11686342 1209337 950544 817155 1378818 2014995 1295831 1306461 2010424 1230939 1590231 2190964 1505909 1347496 1787252 1451457 2223589 1294119 2320199 3348084 2714480 3234582 2544425 2618221 2040193 2038118 699345 2470630 1867072 Possibly C12H26N7O2_POS 186818 218643 61934 134421 268777 188383 93049 69561 UNK MZ 203.6522 RT 0.56_POS 6550727 7158051 4961191 3032797 6421320 6041473 6321693 6506594 8856306 6652883 6163108 4452131 5486417 6180560 4649573 7354332 4773750 7443552 4565609 5279433 5247596 5573705 5877531 5428480 5460131 4166788 7790420 4610192 4027972 7066073 6388804 7050540 5963811 4424206 7202145 6802691 6623933 4256502 5654870 5609856 6882002 Possibly C6H13N4NaO2_POS 50975801 42587046 28766644 31168290 52689744 46278468 50495944 26692030 5678812 10466681 8907804 7602734 11838606 8162804 6378799 11384316 15685304 64635205 46117610 25230473 22137506 30288255 43283021 38157725 36316968 32190708 45503490 34207870 53389226 32689129 35805227 25800887 30942087 21779268 46853896 30336475 39160094 22536053 70180078 25065349 49592376 L-THREONINE_POS 2465513 2596469 1280313 1496551 1674791 2887775 1885951 2695213 1637108 1610579 1597589 2620759 2178919 2492745 1780511 1883068 1924782 1573436 2083025 2385735 1159172 2868489 1898437 2046703 3112587 932706 4046829 2213154 1595787 1204630 2140715 1205507 1790102 2398609 1897212 2906821 1488222 1736520 1563403 1285714 938304 L-ASPARAGINE_POS 69743587 99558953 109764565 83963177 115276024 106150037 62177666 124266477 43489725 48001466 49669620 36232234 29856214 33103941 35025457 38012655 41993337 56040694 96028361 119039857 101572010 41103761 74716727 105345253 100892185 90982114 88054200 131645757 76882958 112768572 69588228 65785532 74186889 78302208 100199879 51454006 83368124 136875230 103437179 51547051 52894460 L-GLUTAMINE_POS 1179767 202319 795791 379070 272190 276015 1465897 106090 200719 Possibly C12H12N8O6_POS AMINOIMIDAZOLE RIBOTIDE_POS 477618 139782 102440 260510 573232 102794 43504 124157 275673 125483 155762 352770 234559 226995 246175 Possibly C12H25N3O3_POS 722374 602758 1301715 1355799 844366 1978790 1247121 676364 941559 1599660 1023634 464098 1108887 3470696 1198051 720428 393179 1042778 1227580 1715496 Possibly C7H13N5O7_POS Possibly C12H12N8O7_POS 411842 969333 830967 827799 347400 715825 297480 277986 1128406 1024860 600972 1432302 462864 247922 226565 1190021 186327 944344 220216 193893 368625 1550653 266289 285693 D-ALANYL-D-SERINE ZWITTERION_POS 580130 739203 263769 550033 600740 574832 723486 795195 822734 267388 807898 1052379 688105 819714 485786 435675 731766 432094 525707 316820 658651 235434 767286 1170955 992555 198138 749484 907867 846714 237493 871743 940146 710583 626324 387054 399983 223216 165269 390673 629436 435715 L-GLUTAMIC ACID_POS 2507368 4977276 1824120 2562740 4236319 2148293 2905318 3585553 3809369 4142254 2288999 3117705 6117079 2603430 3929283 4913585 1346664 2557144 3554377 2777710 3318232 1880570 4333859 2939282 2287683 2672941 2605199 3851519 3172076 1599521 3047154 1713482 3484194 2259054 2168392 3640236 2286825 1775778 2146884 1926517 4873615 4-AMINOBUTANOATE_POS 3252510 2626077 3027818 4079997 5809257 4715821 4402211 6929301 5996209 3149501 5388596 2204058 6655372 4922879 6337209 1874324 4723417 4127457 3456877 3432091 3677394 3883446 4096688 3989238 3913952 3365689 4877732 4111552 4021711 2630131 3575630 4072095 3598876 5632897 5725722 5312959 4216298 4027702 2350789 6243086 4594988 UNK MZ 93.0655 RT 0.60_POS 475718 288285 376127 478191 216655 321656 345999 594481 105191 55406 137702 263048 111140 275400 117228 153944 276441 400824 206721 56221 437546 370498 117772 415599 100856 213615 119713 192583 102217 51972 67434 72252 195563 349610 513872 171183 494585 961919 L-ASPARTATE_POS 91919 607932 L-ALPHA-GLYCEROPHOSPHOCHOLINE_POS 125452 187231 193898 464205 333481 306385 496281 464735 392506 156485 75186 238471 164197 390672 414284 160836 300923 160885 160499 141199 Possibly C12H25N5O3_POS 2118568 3597481 6008205 4339555 3036765 1654647 1260367 1333860 1846075 3646202 3845494 2755414 4204690 3029240 4198263 5013339 5103985 5170860 2144384 1911016 2915682 1650693 2929938 1057586 2482625 1481688 3667662 2528102 2341589 1324912 938262 1777751 2585798 1567925 2860469 6393799 2343066 3410280 2557204 3435819 2885010 SPERMIDINE_POS 278104 165963 363433 270254 275147 121453 239437 265568 405404 142095 Possibly C9H18N2O7_POS 7434319 16673956 27715554 12980777 13113741 12402366 11109593 7944043 9065287 12963265 7985061 11510801 10066739 12520409 10708923 14284037 10536797 8927783 13029036 10006745 7309656 16405650 6704457 14262708 9293441 7535129 17883603 5339158 5772584 14416543 10307848 9804592 30240788 16847394 22131959 17094629 12537077 8269481 BORRERINE_POS 2069648 4351103 2548604 4991691 6501489 1846891 2258497 2297431 3510828 10269030 5476012 6207685 9686305 2730128 11741653 4863141 4047660 3052540 4216198 5049696 2451485 2255151 4248818 2725484 2100615 1968702 2120997 8668236 4402788 2933322 4103159 2509049 5463704 2593812 2571952 5631796 3488551 1287799 3335133 3105638 3682994 N6-ACETYL-N6-HYDROXY-L-LYSINE_POS 186367828 147699440 124921498 162797480 151499312 170739195 179187422 173460592 176809974 172414345 157067074 186181082 189964293 211740823 190988860 168475866 146835915 184232326 145382858 148153756 108366226 192978593 179276780 196757809 143767043 177324062 151069547 138198646 181023167 128707071 166165343 186885612 155270647 170779280 175385571 100838994 154319920 153378927 163333050 166065290 155550606 L-VALINE_POS 1053129 260624 123476 157665 875416 331542 ADENOSINE_POS UNK MZ 242.1433 RT 0.61_POS 32850347 35942871 26017860 15864098 29028305 28142486 28995646 28087143 36223433 35940968 36925615 26648522 34960479 29406531 16789540 30459547 29474904 51603845 37293603 15438554 20684061 38133606 16030282 30618529 35332255 37232820 38785150 29360916 26623009 19965174 33246031 41697622 37430453 71674821 41070516 68457642 39829300 38579205 41787664 23867700 40444515 L-TYROSINE_POS 360577 808881 531842 979535 922275 303275 309367 424277 556139 728571 1807486 669230 493585 1165698 676554 280244 870802 572631 602344 403717 251682 420222 738417 1176395 293250 711117 399177 556465 532062 255774 421284 318515 461774 468846 239530 535317 436394 202422 606108 201461 351887 N2-(D-1-CARBOXYETHYL)-L-LYSINE_POS 799189 2857183 796823 2565858 958056 531060 861076 1376850 1243548 2149137 1909385 685934 912662 800117 1444198 1950295 1013179 674922 1148708 6044546 855304 956035 1032265 6248346 1096940 834315 567125 1213233 999896 1778051 1727785 1480628 1587070 367616 587790 514410 2188786 3796693 2531341 1034952 1435481 GLYCYL-LEUCINE_POS 926664 1986251 1428737 1623965 1188118 1294961 2029125 2628329 1179600 1899214 1412384 3398308 1122078 1425443 968470 946548 2149982 1454799 1011818 998650 1352712 935757 1902595 740000 1319452 1209439 1443723 1312054 2001393 1254920 1324747 1553170 1445111 1265116 614837 1367723 2155808 2695656 1672116 1110350 1348204 Possibly C11H14N7O_POS 121090725 12223055 4885521 244430 209205 160065 292472 227299 181046 195248 152476 459055 238948 288374 2023590 178205 134496 1076499 703993 246223 251432 206924 347915 219108 425852 6875766 627725 49294846 247651 262196 326525 205882 562167 6956273 626862 18741841 203272 "2,4-DIACETAMIDO-2,4,6-TRIDEOXY-BETA-L-ALTROSE_POS" 12262581 1531805 1526778 701245 29044018 20522964 12563231 16427654 25272763 25769290 13553833 4151523 11687404 22886499 16656528 993856 23446743 10978241 20275585 24332167 15029414 6528334 5026258 20450992 34167240 8543023 25196468 29068985 9117394 2102941 14824961 24400238 14542595 22896561 20467093 9789281 2466319 2345762 2100311 18387276 16312382 FAGOMINE_POS 2406650 585652 504012 550169 641464 1118290 582538 641302 768113 1763807 634816 960764 1655403 768847 701030 2164941 236010 1178206 1395847 2212884 329607 499185 1339470 736122 1232824 520589 697823 973020 639200 967135 1060959 963478 431358 1409980 590660 2502994 589729 610032 1053067 1164248 1627963 UNK MZ 142.0627 RT 0.63_POS 259906255 255420968 181506253 241589012 237152153 261633713 271261061 199418466 242835309 242226142 296149325 326484684 223130246 290144791 265186480 304185404 249973965 238308033 348641557 351926915 237593855 280043300 284479880 273102061 214731325 298692075 193486468 270042719 291045819 306231126 244001067 248322077 255672777 255954458 249767933 166162670 308566056 274123614 312596056 340473213 260189710 L-LEUCINE_POS 9693170 19251477 10088079 14650806 13328392 15637365 11710681 14630452 10120161 11333842 17943554 14892518 12368765 19097059 12981131 14604263 16784339 15543079 13072310 22605156 11971965 18128780 10714223 12305861 18078356 14524528 8821259 18461229 14548656 16514901 12376406 16068891 11815086 14394209 16249263 9721855 21166130 11740208 13736829 19066508 16218250 PIPERIDINE_POS 1453860 8155615 7551677 8967623 3135177 1303121 2232623 1843938 2762469 1394183 1925799 774676 145046 1946018 882296 4460485 2535961 1128981 1189793 1284783 1159080 967057 1990474 1941172 2327442 2470159 1162517 2059044 1140377 6424961 1180163 1406648 1764262 2472265 1509823 2569955 4941272 5806954 4451274 1325698 5037354 DETHIOBIOTIN_POS 190452792 155080794 118442271 172501290 159608598 157389850 153817682 196608581 171185340 187621215 141412489 168184572 164930456 193814240 148930576 221744687 154116756 182893896 175341425 126548873 114146151 167708405 121401686 175606317 190187174 191436470 173605370 162136648 143287743 172865843 187211830 189832241 198836020 198396681 161323129 283111039 147465080 153586759 150134994 160322836 169623690 L-PHENYLALANINE_POS 3146294 9049926 4870844 3329756 3227087 4219911 5003020 4131727 3274184 3595194 7119515 5745575 6615310 28453519 5275577 3016362 2523807 8208773 3580517 3744115 5735914 4022456 5688821 4523508 4365991 4150674 5388353 4445716 3532102 5727217 4594455 4223431 UNK MZ 128.1078 RT 0.71_POS 910473 2409715 2206815 11363044 6415803 2675595 3826183 4625279 2897575 3483713 3041713 1093044 5596781 966089 4556835 1234738 3382639 2100859 3307698 5616441 2561490 1317240 3106054 4340016 3174804 2156382 2423713 2992234 4446276 4408966 1766633 2921044 1621713 1910130 1799853 3001025 2721415 3281099 3681967 4721622 2273626 LIBRAMYCIN A_POS 136256 380630 115697 355547 637218 128924 537636 274557 194639 520719 161085 294817 181532 242126 805899 260840 363263 214509 146536 247920 426106 214993 179792 59806 149633 550443 104048 302678 121362 95101 217425 385664 323733 340826 115233 597539 242392 190172 Possibly C10H20N2O4_POS 2381641 2175572 2634869 3540343 3846165 3815762 3867832 4415864 5268644 5627165 2718361 1973915 6398689 4308256 5076553 1859455 4046145 2144022 2894911 6585522 1986422 4045745 2946655 6169574 3462204 1846588 3217787 2821272 3786300 3779828 2643970 2879624 3516635 3605196 3611529 4077064 2780015 3588504 3382384 3220831 3136615 N(6)-ACETONYLLYSINE_POS 214721 287237 72013 164496 5'-METHYLTHIOADENOSINE_POS 254028 841381 464889 226873 290294 316329 395807 222364 136338 397894 346033 275048 109757 110702 69280 204684 184396 284120 158669 246157 571178 153453 289514 296907 222455 UNK MZ 243.0477 RT 0.74_POS 171267 209206 74926 218573 141110 76256 151392 158688 709825 239831 (S)-ATPA_POS 27988228 31259839 13803934 33921569 22721327 25747241 32817754 42949684 21580048 27828798 23147149 58168079 30919255 42637810 31407908 13284819 15456154 47400198 26622551 11675832 22606520 12200231 19713846 28707366 17162836 18797070 27244423 28143523 25365341 44947617 25426613 48567568 24142058 21488415 34880050 27521527 34661439 26094608 24012904 45186864 Possibly C9H10N5O_POS 2922957 6874702 4223719 5238391 5736569 4631131 4413898 2668690 4392281 7078346 3732312 6108576 4454392 4307717 4341167 5993651 4480274 7675166 5876686 3035797 2712920 5755922 3812685 2609149 5176987 6652238 7574957 5290767 4254124 5604041 8721883 5188569 6381946 3249482 2012023 6200379 5011877 4357708 5467809 3996745 4038443 Possibly C11H9NO2_POS 30747235 76236713 124970417 214794142 59367204 67696530 63937544 52690564 28951659 38562183 19522819 40776498 140986864 44942831 79719198 58811168 48496984 26555172 45957539 26396924 67301729 35218775 53559135 52582342 51302664 53735558 47763495 46358209 51812389 123517687 49521160 31954092 15993764 48416973 53119724 37826720 129298408 110596098 109536032 65281689 51003633 UNK MZ 109.1241 RT 0.77_POS 298825 374866 605200 590371 482634 514703 574524 521982 1019948 1200137 1155710 1109008 1303942 1290317 1391809 839535 546913 532293 371201 338503 461089 456453 759173 459985 596050 364876 645232 692188 543041 580681 582284 602080 553547 537964 502460 379841 384877 535826 310214 366980 466128 ANTHRANILATE_POS N-(6-AMINOHEXANOYL)-6-AMINOHEXANOATE_POS 14572661 12177062 17948184 13026120 17321039 10206243 10433580 11033271 13800290 11967031 11650604 9087774 20743990 14955460 13423632 14248809 19547653 17617002 13344443 8600439 11345882 8953969 23059163 11816422 16214117 18894055 19312149 18260113 10802002 16242124 15372363 10989823 12370801 13538261 14140525 11990271 15510304 35916835 7335896 14680549 11489971 Possibly C11H18N2O4_POS 163439 264088 423441 179932 285499 274913 411444 420602 193832 290686 259576 802325 232360 225684 397300 339864 347385 291766 334328 170436 482797 316712 232892 229585 419048 346071 429420 FRUCTOSELYSINE_POS 699862 567750 865477 1089447 595263 927365 622289 488730 1202718 1508631 1045075 531890 1363333 1242757 1409468 2278549 975039 860097 395385 336707 410775 406517 1200539 335856 697426 268577 958713 648628 592857 323284 637496 591131 699355 609811 815793 511276 1033032 633482 285633 536597 861615 Possibly C12H26N6O3_POS 427053 269675 482708 400978 775068 339668 600107 385042 901463 406119 558289 532172 317505 529719 228574 362271 641965 293719 168820 452901 517831 680618 163571 516624 542524 477161 514922 418575 289811 503883 467713 275480 230556 642934 918779 227640 850930 637115 362796 BETA-ALANYL-L-ARGININE_POS 252983 385735 825349 260906 75920 313306 130137 299568 271861 65213 285829 408689 418472 642645 Possibly C11H16N4O3_POS 13661435 4783036 4261288 6072730 11812967 5181044 4082162 7410068 5301667 5250960 7992641 10783814 10342253 10019221 9569587 4094654 CARNOSINE_POS Possibly C7H9O_POS 108466 303952 187661 152308 268589 375028 400032 316083 800911 93953 1131758 239817 72932 316102 305263 436734 60431 133086 82370 262441 981295 1146902 "N(6),N(6)-DIMETHYL-L-LYSINE_POS" 7072420 11775231 10339261 12011521 14664292 11056372 12271163 13817370 15419418 13374595 19313654 13996817 13369653 13650962 13445573 9580027 14993210 12593211 13637999 11863347 10264028 11151628 8934753 11383282 16431565 13360598 11567034 13385473 15160409 11031599 12771381 11447951 13371259 15760881 12039904 7987096 12193211 11859775 13263555 10659687 19808141 L-ALANINE_POS 2379040 4306928 3272498 3718677 3446497 2580873 3681114 4187237 4613547 2163217 2598088 2194782 3677290 2973718 4220920 2889383 3912126 3145561 2090846 1896478 2185392 4053613 3513915 4043408 3092519 2528235 3332594 3489092 3508957 3434654 2793190 3162300 2122074 2829356 3390540 2938453 4057355 2817293 2602704 2617227 4344852 L-SERINE_POS 2487408 1491425 2195689 4271948 1719068 1705824 2178208 3860685 2615990 2769939 5589957 5897799 3556695 2121406 4281861 1371005 10155950 1162817 4352332 892343 995526 1227797 2215437 6250105 2391188 1664317 3636479 2453112 2580742 2237440 5407811 7104725 3444606 4936039 3641264 2365901 3669029 3117908 2377700 1075350 3108740 2-(6`-METHYLTHIO)HEXYLMALIC ACID_POS Possibly C8H15N4O7_POS 858681 2526005 1385093 1318595 4458608 1756351 939484 2921790 1266509 1656972 2862657 845666 3865918 1067698 2006058 2775188 2753827 691617 2321240 1649083 1975373 2629833 1300796 1405185 1550478 1470126 3747336 1977806 1192542 775749 1516335 879994 853239 1920628 1493629 1188772 622516 2426661 1-AMINOCYCLOPROPANE-1-CARBOXYLATE_POS 4928943 5630599 6233985 17980851 10908025 10254046 11804820 10393594 7516361 6812128 15741243 7749688 12292513 7787826 7263870 10173413 22506619 15475890 7662894 23467576 15437292 3539187 10933711 22060047 6132133 7614831 9418807 8159808 29550839 10343214 4256737 12837478 7524428 10029324 6176390 10391517 19561648 5340072 14511342 6933738 9826042 L-PROLINE_POS 895340 586562 296219 494218 820182 352441 721555 1046822 564306 732682 1004254 651619 1059623 706270 301346 466951 1359583 411282 515987 518395 431129 316962 414377 835278 483834 1134760 684025 902799 222384 337127 1252233 349272 1034999 1327870 221525 481341 609676 953693 316744 856511 496433 2-HYDROXY-2-METHYLPROPANENITRILE_POS 156318801 124587671 367433206 91202723 133299085 111024502 143996549 99930278 109527229 119183629 156586775 126814828 27283025 118980877 125182935 148938007 119250769 142685367 146509861 179438109 468742499 207960839 242300606 100409507 186820451 156695552 176861399 123447920 96321842 98248807 172072208 110164234 155230594 96514108 122313589 128626540 152414812 101758938 96893236 166749449 132087149 Possibly C7H15N2OP_POS 1236932 1216519 1001873 764357 1488548 1738752 1470809 1201511 943742 1319796 1200421 6659329 844108 1352885 2878547 1821980 993696 1147842 1057351 1874765 1721499 8580514 12681123 3418286 2444115 2052103 1048413 1090770 5999161 1419573 1514917 1523305 1467739 2295132 1987304 982538 1657858 2088821 1324467 2045188 2103331 Possibly C6H14N5O_POS 241282885 150568535 121835879 171313763 167960987 161908870 199956596 196275345 173979471 188102117 141291263 168753559 218504189 151278644 149847165 183641237 192961617 182676435 174358139 127951354 113859938 170910345 121401686 174653127 187771225 193122085 177113173 166571698 146061289 168552286 189988616 190079632 202621790 200100952 161730683 291475605 144011880 205555698 146960063 162860529 169985112 Possibly C8H15NaP_POS 20250368 23209045 15087784 17099594 25333621 25079986 29813639 23768311 20120160 26843322 16323211 23809192 56842782 18390708 17502785 22229919 14720265 15817700 23670325 19578119 12414671 15592127 12384347 18540870 20766152 18497758 24865492 22212336 20586890 18161805 26099631 20033812 20410556 17391581 13458043 26236762 24605423 26434145 18852837 19318474 22784340 L-TRYPTOPHAN_POS 86180 186288 128253 57009 177969 UNK MZ 242.2072 RT 0.69_POS Possibly C8H3NaP2S_POS 454900 678016 438969 486735 379934 831955 280949 243643 223148 346617 190655 549536 501160 174641 475958 331318 384798 554161 687487 380935 481807 254385 481497 342599 549045 Possibly C12H2N2P_POS Possibly C13H28KN6_POS 210987 165531 94669 UNK MZ 227.1801 RT 0.54_POS 78892 272065 135445 151053 162342 UNK MZ 254.1993 RT 0.54_POS GUANINE_POS DIETHYLCARBAMAZINE_POS 2806913 2416632 1612566 249733 2999231 3067677 1602296 2132809 1631672 1673347 1371884 432511 769096 5604286 2133247 1692098 618761 2446634 1764740 162033 1902154 2549331 409089 1944034 499266 1545280 2348820 1232312 1536802 1147152 1954613 4614522 2780544 1685427 1916100 4268172 1785271 3335728 1565708 2261382 2597643 L-METHIONINE S-OXIDE_POS PROCLAVAMINIC ACID_POS 504235 UNK MZ 198.1261 RT 0.59_POS 12597405 3549827 4725947 3565470 3987044 14344475 17722333 17162831 48252848 3477806 9879276 4516138 22945841 7542944 1463937 3627417 22007533 8357013 10385127 841619 6135347 1877817 8183831 3649845 4293079 7687463 22813598 3534872 6667738 3960445 3840620 10211662 3181351 3632064 18990551 8710690 13972610 4218773 11001967 42824728 14110110 Possibly C8H17N4OP_POS 388262 160050 160782 75832 323877 281324 147131 313479 401903 304865 436051 443968 Possibly C9H17N3O4_POS 436755 432662 612753 523520 846290 802654 1010296 777318 811592 419667 1096439 347947 1450283 554183 649936 431620 1037345 1040149 630915 975725 545978 599378 1614856 590415 463383 678982 552350 577558 760536 543839 511813 725353 871797 578706 850037 823472 686970 1137548 729190 477654 541379 NICOTINATE_POS 21672167 21363857 15610844 25999705 20219753 21662449 20652495 24270530 23592004 21924868 16016468 22696846 24677921 21315326 19926523 28797893 21692330 23000245 23145622 18212654 14712337 22577962 24548540 23595296 27019921 25804206 27567655 27140458 19114100 28352879 25799069 38168057 27765492 27226062 21674829 40480963 25040629 26478058 22483615 21834857 24252388 INDOLINE_POS 841248 850839 1027649 2087817 1226458 3011828 3358834 4758281 3197787 1285118 1136002 611810 1460810 1098658 2964876 676712 1020923 1403905 1077556 531855 587222 1201913 1760475 1323878 961899 930494 1003045 873683 1395432 3228249 1414536 2326780 1234358 2764262 1896602 1700937 2037741 2882628 1375940 1422028 930399 Possibly C10H20N2O3_POS Possibly C8H16N3O9_POS 280919 427665 919640 553815 452883 694465 802306 713966 986635 915871 1016464 469492 764676 836450 551271 469730 390708 766933 762221 1096769 497669 OXAMNIQUINE_POS Possibly C16H11N3O_POS 23374303 120183 34947 UNK MZ 324.1953 RT 15.37_POS 11052533 5823256 8330089 10573042 12731094 10105351 9292380 11268784 19960776 20667269 18347631 13358396 1044445 17393820 16779903 3126829 18705004 15790915 11752581 8875876 10078431 10627438 29925062 10169544 13944517 8069747 14860152 21043449 13597875 8268115 11912367 15117036 14659937 12016608 13622593 13442187 6322418 5510475 3794784 11307438 10049252 Possibly C10H2P2S_POS 1580824 2911964 1636442 501335 1611735 4330969 3789110 2050026 N(6)-[(3R)-3-METHYL-D-ORNITHYL]-L-LYSINE_POS 420245 382460 595011 316653 1373427 470411 404374 1140280 866970 948678 587977 534228 746297 528705 807400 954874 667879 593509 671176 137120 780268 561964 1444069 564230 605558 392717 903768 903642 679701 456804 423345 307684 524234 1296602 324811 1071328 646591 671125 363891 284905 667710 Possibly C8HNaP2_POS 50118 204738 206335 494680 758754 498801 318960 777560 208846 242907 682729 127926 159652 328086 454018 346510 188575 76373 583450 257922 175108 208330 199104 242149 499921 266104 123831 430887 448883 266398 455054 452019 155965 431953 206077 689545 287296 UNK MZ 255.1745 RT 0.54_POS 131653 145539 Possibly C8H18N4O4_POS UNK MZ 142.6139 RT 0.55_POS UNK MZ 149.6259 RT 0.55_POS 229331 105239 107752 Possibly C14H29N5O4_POS 2815767 1256377 1217959 1435549 2819320 823806 3166362 1024763 2323517 1153637 1861665 1957519 2156446 1676428 963324 2064537 1544623 2416876 1216269 2763370 1417358 1837255 980843 3057107 2061159 "7,8-DIAMINONONANOATE_POS" SN-GLYCERO-3-PHOSPHOETHANOLAMINE_POS 102153 116856 HIS-LEU_POS MALEAMATE_POS 189766 59272 Possibly C7H15N4OS_POS Possibly C15H23N5O3_POS 82273 145340 769819 59171 148967 85860 GlnLeu_POS 2098275 430571 477398 580393 2249060 8202661 5001475 12972164 1010266 1356616 1178613 823603 724879 675959 480177 1108055 1474605 1245744 816360 925458 1373089 1159829 2245509 1035404 711789 1397025 1566191 1480254 441814 1462859 2486758 1881251 2519644 1015275 1308507 609226 567719 334266 1202013 2736070 UNK MZ 212.1689 RT 0.71_POS CYCLOCARBAMIDE A_POS Possibly C10H21N3O3_POS 3-HYDROXYHEXOBARBITAL_POS 5535899 4262785 5825156 8700369 6737660 4910840 4797341 9225601 10251242 27477107 23565623 10670190 24159862 22655170 19437434 18943431 5630787 7471297 6233176 3606613 4988896 5309920 8309724 4363187 6342282 5213212 5414178 10107498 6673916 4736640 4153254 5828404 5881934 5390101 4866187 4139278 7373368 7880345 5776352 6450150 5703557 Possibly C11H17N2P_POS 1418980 1642605 3879793 2880389 1371148 2729736 1474453 1624310 2593738 2652758 2570356 2280602 1494552 3310410 1022927 999970 4828397 4112164 1916074 1632728 1318094 2865602 3739738 2455065 3065614 2075259 1542204 2333785 2531239 3111384 2049441 3987230 2642267 2352436 2266212 1384002 2459422 1474132 2637161 1790234 1684407 Possibly C14H22N3O3_POS 276952 1286357 731996 2209042 1601579 1939864 1094971 2952334 3513553 3008180 1584236 11577741 1329817 1676248 1961090 1094964 4402061 1040855 2987401 3682185 2806190 602826 1014633 1441913 1251505 1225102 664834 612854 769430 1243922 1083807 475378 255232 UNK MZ 460.3543 RT 16.01_POS 1762658 14902549 2312899 2346310 2589551 10924946 12695749 20952274 6143348 16064126 25357432 11391942 38446785 25734240 37340304 19566630 7911924 5159410 3104820 3059619 3180759 3066439 6634355 3616877 4678047 33293309 5709336 4477253 6988146 2667387 1442651 3741166 2390822 2172211 1298931 11580439 2267698 2671743 1814935 1544776 2936348 UNK MZ 324.2172 RT 16.08_POS 3198785 3046723 4971108 4749229 4699552 9763654 17844588 20699315 3825727 2207467 1864386 615606 918463 45284412 39860942 46007800 18077308 16202425 13241863 20063700 43549670 4580263 6572710 6907936 4147758 2363609 3050739 2737111 3871004 3354822 2663281 3291051 3663758 UNK MZ 909.7888 RT 17.59_POS Possibly C12H12N9O6_NEG 67283 63694 88284 70185 19291 375039 36962 55425 69136 291234 48818 Possibly C12H19N7O9_NEG L-HISTIDINE_NEG 910392 736338 1177310 617404 999342 1526797 1476627 599850 1182497 987480 363917 923736 789920 1348796 327744 1600260 819060 173606 1138314 3162889 566564 313099 640291 678731 1259270 663178 774953 715143 1178450 956434 291504 1705686 888973 902695 609942 1925243 659374 673100 547172 1108130 1189044 L-ARGININE_NEG 617651 396537 361577 157457 415537 953909 603929 291883 362144 466404 251963 478029 240196 573942 107887 730441 254106 95526 352358 996000 289429 216545 321266 419309 498485 377168 818304 256923 230606 514457 106333 653529 447228 491037 1338773 388091 591359 255500 436628 417554 Possibly C6H14N2O6_NEG 1790618 639611 1077349 64651 4446369 1237151 1116904 251147 471356 2142405 328469 2562532 457734 3094696 157717 2973110 546876 64694 1141198 579559 784782 83321 552358 562238 1153430 529935 2209573 705360 794511 1980974 176664 2251832 723868 1537211 178786 571631 1391848 550786 261086 653188 1747300 GLUCORAPHANIN_NEG Possibly C18H7N5_NEG L-THREONINE_NEG 896832 337795 314671 146263 928355 725662 250589 308349 141307 616509 370026 834660 150017 1168005 192561 90059 504471 1075957 228901 210980 624718 583256 362940 435925 289162 707576 528791 121472 618086 463546 746555 247039 747204 361221 417911 390714 299757 901119 L-GLUTAMINE_NEG 6700534 2524295 2683195 3924833 4999954 4062857 4857964 3594955 2464584 3602128 4534706 3467929 3339770 3635630 10104610 2465962 4008413 Possibly C20H2N14_NEG L-GLUTAMIC ACID_NEG 181132 86158 59770 73092 187428 262979 134433 74105 74295 153867 34743 199238 186190 133609 47032 151579 196494 20160 187398 481921 112870 43434 186249 169216 167843 152228 138238 111566 138194 100033 43989 301436 121539 208186 93145 210878 117647 111954 38032 116079 116181 Possibly C6H9N4O3P_NEG 213827167 224786748 221161681 231678672 206975397 220222320 210363722 214059265 221076648 229271091 236361022 194329131 219916379 207541876 253275593 200826432 211044452 247213507 215222527 112482839 237607317 239848981 216486752 220637063 213489907 223952932 211269015 203410100 211508520 212275009 245607722 207203450 224114984 235896951 236127169 186047226 225236175 220092379 240887796 241416776 219314308 L-ASPARTATE_NEG 193018 276339 263598 55384 247276 120467 300636 36881 144484 71400 16498 131816 84861 301989 27271 107823 191518 16672 234007 436210 92926 15782 26348 82382 134884 133892 310664 39146 67781 223795 72979 202235 45721 190134 182123 290284 36031 87061 51348 76066 249319 Possibly C10H13N3O8_NEG D-GLUCOSE_NEG 8017225 16577738 11789795 6603365 31958134 9128794 8524118 7146849 Possibly C6H11N4O3P_NEG 300173 168948 229802 282701 273570 580946 451403 2466001 416479 242794 666521 326190 344441 107933 366185 581824 290002 Possibly C6H14N2O5S_NEG 9335403 7782339 7720511 Possibly C5H5N2O7_NEG 17088 68062 23204 105079 Possibly C5H3NO9_NEG Possibly C6H13NO9_NEG 454839 2703743 465649 1294079 2169041 1239475 2600596 957662 1070173 7674103 815515 2782289 1242438 2596832 1829493 1842930 1681659 317238 N2-(D-1-CARBOXYETHYL)-L-LYSINE_NEG 2,4-DIACETAMIDO-2,4,6-TRIDEOXY-BETA-L-ALTROSE_NEG Possibly C8H12N4O9_NEG Possibly C4H10O8S_NEG 264316 Possibly C8H14N2O6_NEG Possibly C9H8N6O5_NEG 915804 1310830 149680 1783081 456496 311976 3082570 72318 522499 2171881 335099 621483 1323749 501155 985643 243750 835807 307233 140388 599852 721997 1022872 108051 276657 427189 GLYCYL-LEUCINE_NEG Possibly C11H20N2O5_NEG Possibly C5H11O2P2_NEG 537293 213770 329626 180419 612317 481107 439036 343618 380126 398886 410689 657989 399263 742037 126566 498459 321886 63310 208996 1610283 171447 232119 409221 486467 411335 629536 345677 354295 446312 165423 1582900 408183 475093 455504 234890 986340 143116 329985 593750 L-LEUCINE_NEG 347632 117557 55071 78925 110877 169632 317367 88777 149074 67955 412857 58760 210534 51469 195131 104250 41057 365647 670990 175162 62556 77772 164170 190611 254941 184593 122739 200129 219064 57508 466317 167484 209776 178611 205514 167796 146652 69673 126866 (S)-MALATE_NEG 107596 65819 211471 97894 149306 129715 510610 66827 224936 101938 276004 163079 313631 128661 47251 262559 108524 40631 296509 1106426 85153 21875 342388 132290 1019344 127332 164591 402519 186496 145598 42847 403387 91712 160416 82590 449683 159987 97460 48132 337273 441719 4-OXOPROLINE_NEG 3415019 2198152 2747621 1648855 3999781 5325069 3643020 1873344 2004397 1729498 2809108 3151546 2820119 6136544 879122 4699150 2535821 434403 3144827 24049085 1603136 1063588 2745725 3482572 4864593 3068072 3658931 3437546 2697389 2433862 1242946 3932839 2514553 2938842 1289738 6527661 2123778 3863704 2193399 1684421 3126500 Possibly C5H3N2O6_NEG 3349711 1471263 583490 1195306 3437450 3330057 3288529 2314567 2061797 1281111 1531369 2434534 2263695 3674514 809460 3443212 2054881 321109 2615723 12732553 1280599 1211880 2650706 3215506 2649096 1851878 3311557 2004228 3010770 1979976 673268 3529982 2182670 2557755 1637472 5548017 2028059 2421991 1181652 1665215 2639086 LICHENIN_NEG 994197 3931864 3284473 5679588 6012634 5623845 5141665 2315905 6073440 6246499 6541435 3192578 8721144 4121402 21856540 3909174 3795991 5502599 5218003 2671281 7416453 1687083 5813474 6512989 7100078 4443832 2062138 2923762 SUCCINATE_NEG 675401 534280 530542 166784 981030 1020898 1085021 410597 836747 700635 316747 608783 1187235 904783 219768 1028151 475348 183722 1079846 1549498 272678 234305 531110 636009 713167 405522 1178416 750362 641896 792931 178361 918074 616296 1226079 306880 1313106 405072 529318 208431 588695 834779 Possibly C4H2NO7_NEG 192678 112077 92248 214542 125895 223711 88265 217142 83514 59801 135954 252132 216116 24790 208940 117636 36101 201035 256456 49117 57218 107019 118787 164546 89564 280127 166647 125282 173515 36550 167051 111673 241364 74921 335582 42681 96453 21029 117070 113514 Possibly C6H5OP6_NEG (S)-ATPA_NEG Possibly C11H18N2O4_NEG TULIPOSIDE A_NEG Possibly C11H10N9O2_NEG 21954 5-HYDROXYPENTANOATE_NEG 389584 510283 5677322 1253670 962330 Possibly C4H10OP6S_NEG 1006616 579218 885070 299185 561182 802010 734065 2887251 887882 683539 412259 678723 513288 1036363 197784 598997 2161888 210974 828931 2032977 512311 242767 1325712 986482 1220357 542643 1008406 1108613 1023404 866100 263710 1467352 947926 829026 527277 1667939 820593 1230053 341148 825676 851328 UNK MZ 190.9276 RT 17.43_NEG 1988471 720770 1634566 881088 2258617 1726172 1919041 6148047 732637 922997 428037 901056 721508 1322604 325764 764835 1480231 398050 1281107 3617031 1021009 465413 2040227 1824572 1873357 956394 1595337 1589593 2202124 1427441 424365 2581099 1744189 1798920 920055 2705937 1119743 1387903 526298 1131120 1637337 Possibly C6H10N5O5_NEG 115090 102525 169974 69365 48122 62133 211816 295252 64744 149371 143702 150907 56875 110724 146877 81731 295395 54910 FRUCTOSELYSINE 6-PHOSPHATE_NEG 213914 76305 261554 293304 264504 174327 360619 290910 247279 218898 100035 141326 169254 319371 46228 100014 251032 47996 104048 367604 102096 40465 292231 235962 178028 137416 251503 238808 167668 123248 77885 452386 237960 191706 95291 217758 338655 518477 85559 219145 140149 UNK MZ 310.1277 RT 0.57_NEG Possibly C12H20N6O13_NEG UNK MZ 175.0320 RT 0.57_NEG 181111 61865 178901 91487 81185 40018 213617 18442 44565 34949 151267 158612 60980 53817 Possibly C8H13N4O8_NEG 3-O-(4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANOSYLURONATE)-D-GALACTOSAMINE(1-)_NEG 83468 115113 71207 16556 353016 29494 42704 70753 179370 L-SERINE_NEG 87928 148551 81221 250110 193407 97446 124531 122746 40963 160322 199244 303704 73462 280128 120069 17676 126113 293666 72505 134317 151322 185213 265957 77747 144661 39470 135770 81453 167076 124123 218712 209911 61859 281592 L-VALINE_NEG 34610 Possibly C5H12NO8P_NEG Possibly C4H5ClP2S2_NEG 4173252 1645950 5112997 1498374 2889464 2412677 2403828 1471861 2017946 3845854 1191208 3827534 2494305 5532928 1155391 3451771 700003 82760 465608 986156 264038 143918 746784 465445 570251 263301 615259 686271 428722 528672 86741 3074013 1704634 305849 241971 3021951 805455 1693328 714133 973985 2418876 ADENOSINE 5'-MONOPHOSPHATE_NEG XANTHINE_NEG 7785054 128639 TAUROPINE_NEG 122561 55292 263565 71897 67469 174107 171341 43583 107163 114167 56828 170715 34109 154345 38449 72712 203038 12265 110172 325636 122763 45206 140329 125369 117040 68438 274952 211945 105440 152219 26151 202409 132024 104856 24815 144364 37868 161408 79800 39875 36489 Possibly C10H20N2O4_NEG 5-BENZYL-1-(2-HYDROXYETHOXYMETHYL)URACIL_NEG Possibly C14H12N11O7_NEG 33325 UNK MZ 204.0305 RT 0.59_NEG 324014 44635 261443 157629 100809 116489 24169 170422 174169 1-ACETYL-SN-GLYCERO-3-PHOSPHOCHOLINE_NEG Possibly C8H8N3O10_NEG 109944 193926 104172 84224 32841 157559 43364 14840 55303 40870 48483 40734 262550 40755 Possibly C12H8N9O10_NEG UNK MZ 172.0976 RT 0.70_NEG 101077 227021 210187 193267 79011 128749 199420 181871 UNK MZ 157.0108 RT 0.70_NEG 12712509 9200701 13951375 7885224 15749334 18453000 22485501 10483253 12155132 12655806 7032832 16280936 11679667 23082128 5333023 16455461 24337554 3649251 14804686 33009844 10946090 4248494 19612973 13854664 22155918 8503930 27345600 25441541 16734417 11018015 3576216 18591491 10763654 13048818 7251013 31837517 8458249 15889944 4168999 10021071 12253972 Possibly C4H9ClNO5_NEG 7643 32668 42863 42501