Groups S6_1 S6_2 S6_3 S7_1 S7_2 S7_3 S8_1 S8_2 S8_3 Derivatized MSI Matching Levels Factors Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS Platform Type:GC-Orbitrap-MS 3,4-Methylenedioxymandelic acid 5457663 24850891 1268778226 1304555541 1324256860 24488380 1228017371 1229420576 22835017 Yes Level 2 Glycerol 2-Phosphate 207597693 201855009 202941211 200920274 220739974 220148587 211414244 226015217 220126611 Yes Level 2 Myo-Inositol phosphate 7071434 6675000 6682368 6264256 6712640 6694896 6685726 7105143 6703331 Yes Level 2 4-aminomethylcyclohexane carboxylic acid 2461878728 2395736868 2551822619 2512798108 2527431978 2470873937 2465289702 2287199707 2365468793 Yes Level 2 Palatinose 1346293957 1458476137 1534053092 1796749250 2009413079 2083961334 2089252093 2150031325 1971583199 Yes Level 2 2-METHYLPENTADECANOIC ACID 2246314718 2243848173 2382053893 1553236018 1740789167 1765738699 1531604349 1733249139 Yes Level 2 trans-3-Hexen-1-ol 19125355 18212165 17056322 9497036 9210100 9575341 Yes Level 2 2-Deoxy-galactopyranose 234057879 158129101 168795369 170258302 164304550 Yes Level 2 6-Hydroxy-heptanoic acid 18022161 16466053 15654606 14784849 15421809 Yes Level 2 2-pyrrolidone carboxylic acid 41751998 28981199 47972331 22805314 32739905 Yes Level 2 D-glucofuranurono-6,3-lactone 4693441 4609035 3995560 4790351 4654561 Yes Level 2 1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE 7430943195 1160617787 1169751548 703790017 1237618727 7297118192 1200421313 1225035364 7253942745 No Level 3 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl- 68379972 76321510 92253934 82511678 99545216 75457638 59190437 69933791 51498569 No Level 3 10-Heneicosene 377968092 369106427 375974011 366777918 393015353 406127298 124748796 402054246 397388717 No Level 3 1-Heptene, 6-methyl- 41176479 59714744 56885634 69098945 68696757 70096951 64424770 67615043 47021356 No Level 3 1-OCTYLSILATRANE 1223905172 7052822105 6856314204 7299898905 178292120 1213532796 7387711900 44030569 1170248154 No Level 3 2,2,5-Trimethyl-thiazolidine 18467825 14070184 15508945 24740602 33010593 6833760 18632108 7238103 10813817 No Level 3 2,2-Dimethyl-3-heptene trans 223813662 142504019 214265200 69706630 223927016 151996160 129603115 161145504 145368437 No Level 3 2,2-DIMETHYLBUTANE 195368884 190648477 130994020 57101350 39236895 1482906594 1132885332 81165843 1550360929 No Level 3 2,4-DIMETHYL-1-HEPTENE 68362989 70020325 74906437 23560581 66319322 190329007 53043808 48405966 56289935 No Level 3 2,4-DIMETHYLPENTANE 7671722 112964640 60484318 90935802 11098755 121084652 440202399 81847132 60169650 No Level 3 2-Guanidinobenzimidazole 2165257 17953347 18065553 18033360 19399173 12352397 19982350 20103960 19681438 No Level 3 2-Phenyl-4-methoxycarbonyl-6-methyl-3H-imidazo[1,5-b]pyridazine-5,7-dione 2305855 1799168 2164783 6860985 6892970 6824553 5394494 2456906 6988788 No Level 3 3,3-DIMETHYL-1-BUTENE 237880272 1080888470 1316529709 861244659 425686221 359667742 455140067 1406873855 441126329 No Level 3 3,4,5-TRIMETHYLPYRAZOLE 11912964 44564431 11500553 11509210 12299301 26535139 10743120 11280044 11202727 No Level 3 3-Ethyl-3-methylheptane 24508305 46355583 420603816 8005296 28174490 15781353 25817081 27084785 224659731 No Level 3 3-ETHYLPENTANE 257419854 308475963 40065544 476938072 51247592 407430773 92348010 505320417 39622162 No Level 3 4-Octene, 2,3,7-trimethyl-, [S-(E)]- 48746875 417248070 419174152 466878713 467369669 462035766 532205330 533225910 520177436 No Level 3 8-benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline 3659325 4002384 5221136 4104631 5093648 5511496 4066589 5469075 5485907 No Level 3 Acetyl-sulfamethoxazole 251013530 228358311 248011817 257827634 256871041 223733537 206622324 199510669 174645537 No Level 3 Allocryptopine 50625896 54770625 56593916 49712351 52156757 55431574 45859118 10871811 44715045 No Level 3 Benthiavalicarb-isopropyl 23764612 21803573 22393691 37621361 28739057 31744609 28029657 28275564 23591925 No Level 3 Benzaldehyde, 2-ethyl- 298203776 275080772 276174617 312049401 309106104 305363394 300382807 290853052 288240234 No Level 3 Benzene, 1,3-bis(benzyloxy)-5-(2-nitro-1-propenyl)- 17244960 16767652 17266822 18403799 20406371 19592400 18198116 18826958 17493200 No Level 3 Butylphosphonic acid, decyl 4-(2-phenylprop-2-yl)phenyl ester 9279483 8600716 8277948 7365887 9800902 9796740 7429372 7328448 7561905 No Level 3 CIS-2-HEXENE 109356240 135795887 137093606 25553922 201541440 27097937 28763482 29582931 165293741 No Level 3 CIS-4-NONENE 22031954 101015065 23249472 41693136 23693296 25069480 182468428 161268264 23802901 No Level 3 Cyclopropane, (1,2-dimethylpropyl)- 526957288 503283780 510184203 581350972 572719675 569009104 568954924 567770533 565044278 No Level 3 Ethaneperoxoic acid, 1-cyano-1-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]pentyl ester 47930417184 45958509943 48119709728 54735066832 44524344483 202291496 223237124 174502150 22786630397 No Level 3 Man5Glcc-II 20364298 18133662 17074470 15267560 17557203 16738011 15149911 14418407 14078190 No Level 3 N,N'-Dimethyl-N,N'-dioctadecyl-ethane-1,2-diamine 243338488 306445283 301663827 235084858 188308329 34121119 202417016 43843704 206550674 No Level 3 N4-Acetylsulfadiazine 172233268 159066914 376941986 139579428 412204863 366134021 146760598 330199259 129931320 No Level 3 Phosphatidylcholine 18:0-18:1 113040102 101609740 102071972 107221088 102660846 99421319 93707734 92554046 90140692 No Level 3 Pirimiphos-methyl 407549389 374809429 369080127 446315914 452237779 427877458 403805413 417666811 379175275 No Level 3 Thermopsoside, crotonoyl 83402404 74740147 82816884 71415909 74121230 76030290 74403444 72402313 73740074 No Level 3 trans-Zeatin 3467284260 20479330 3490412351 3744383026 4020643229 4349916859 4203998404 4354873053 4365600374 No Level 3 (4-Methyl-piperidin-1-yl)-acetic acid, methyl ester 50695882 46356758 48340890 46595205 47010877 44420874 43854414 43788141 No Level 3 2-METHYL-1-PENTENE 124690284 150478928 161527498 53983111 114466346 82549484 25551023 119657942 No Level 3 4-Octene, 2,3,6-trimethyl- 504309992 486102218 486152458 550512100 547985220 541209833 50999346 50118539 No Level 3 CIS-3-HEXENE 133163014 110016577 126985190 163219987 171724084 149330268 144534951 162450875 No Level 3 Heptane, 4-methylene- 20923153 62825458 19004646 6832074 18109667 55479858 19326911 5478675 No Level 3 Hexane, 3,3-dimethyl- 66282738 121398585 401559363 261531665 422856609 311969728 303256103 93907336 No Level 3 TERT-BUTANE 167458280 157726926 178993759 181529625 176235147 181455915 177871670 168489700 No Level 3 1,4-DIMETHYLCYCLOHEXANE 7665236 16152263 13457316 41706434 5957526 36610945 104985973 No Level 3 1,7-Dimethyl-4-(1-methylethyl)cyclodecane 110284059 154357689 113511074 172255353 75170020 108468882 25231573 No Level 3 2,2,4-TRIMETHYLPENTANE 16492351 322116792 3293851 452057566 13715008 6768687 3029720 No Level 3 3-Sialyllactose 9663412 1443082 1520589 1479618 1657694 1715479 1702627 No Level 3 4,4'-Methylen-bis(2-methyl aniline) 25887637 22731080 24545533 18186480 18718397 14353053 14566130 No Level 3 5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE 62219261 60389264 60683291 55818053 58142294 54528066 53972569 No Level 3 9-Eicosene 414429775 405530532 377837873 411239988 422708896 424769912 415562045 No Level 3 BENZALDEHYDE DIBUTYL ACETAL 1306011684 1234365032 32701087 29962687 1304864652 28925493 28172552 No Level 3 CIS-4-OCTENE 104782093 11943128 32255130 23360571 23026632 26158016 31028793 No Level 3 CYCLOOCTENE 95104110 93616827 90502437 216597855 59411033 193568730 178271379 No Level 3 Cyclopropane, (R,R)-1-((Z)-hex-1'-enyl)-2-ethenyl- 15560961 16513462 17394128 17381899 14816945 15677627 15831253 No Level 3 Decane, 3-ethyl-3-methyl- 15322928 447766395 70823444 15670048 14787488 20229430 16288940 No Level 3 ETHYLCYCLOHEXANE 77862708 56888338 217196371 96597905 161608422 201861866 7680658 No Level 3 Hexazinone 12900915 12686148 10243498 11084522 11213089 11647229 10868553 No Level 3 l-Leucine, N-(2-methoxyethoxycarbonyl)-, butyl ester 13409255 12897243 12203040 13577507 12123804 12361440 11140446 No Level 3 l-Norleucine, N-neopentyloxycarbonyl-, nonyl ester 631740570 429264900 553882396 596689392 704348660 5097378436 597931989 No Level 3 Mesotrione 25107785 18914834 152364026 15622831 19179680 22729708 10149133 No Level 3 Nicosulfuron 13381571 12586966 5281677 4480822 5101759 5063212 12253940 No Level 3 Phosphatidylcholine 17:1-22:6 14368752 11258997 12960981 15978996 14730196 19617843 5722174 No Level 3 Phosphatidylethanolamine 18:0-22:3 210444154 224952670 239188061 236645295 230736439 231668975 220294021 No Level 3 Propanoic acid, dimethyl(isopropyl)silyl ester 23018907 70375417 20236937 31614432 49653970 47729248 42131314 No Level 3 Triadimefon 4213958 4112838 5501492 6250151 6969679 9913231 14138315 No Level 3 (4S,5S)-4,5-BIS-(HYDROXYMETHYL)-2,2-DIMETHYL-1,3-DIOXOLANE 31945206 27697631 33090058 31652100 33628433 30210667 No Level 3 1,2-Dimethyl-4-tertbutyl-6-cyclopentylbenzene 5984629 6352610 6460890 5228761 5178822 5238520 No Level 3 1,5-Benzoxazepin-4(5H)-one, 2,3-dihydro-3-phenyl- 5195999 5729162 6031727 4290732 4628333 5458843 No Level 3 1,5-Diphenylhex-3-ene 3800299 2894064 4255880 3297998 3276160 3484142 No Level 3 1-Azetidinecarboxaldehyde, 2,2,4,4-tetramethyl- 24613241 26896868 25329053 27469733 24963968 24189417 No Level 3 1H-Benzimidazole, 1-ethyl- 24363440 16949983 20852137 20478866 24998017 21053379 No Level 3 2,2,4,4,6,8,8-HEPTAMETHYLNONE 5041600 1559520 1332087 2298977 1574529 1442539 No Level 3 2,2,5-TRIMETHYLHEXANE 2818708 8082586 4533583 2675870 4477493 10979965 No Level 3 2,3,4-TRIMETHYLPENTANE 3868407 9490173 59249215 32870030 3022275 6008643 No Level 3 2-Methyl-N-(1-methylethylidene)-4-[(1E)-1-pentadecenyl]-1,3,2-dioxaborin-5-amine # 5914421 3386619 6803867 6488762 5261409 6416756 No Level 3 3,5-DIMETHYLPYRAZOLE 108596743 122182717 85788311 103285363 81567806 97041686 No Level 3 3-Hexene, 2,2-dimethyl- 48474762 57827885 44847701 14125383 7333685 46751429 No Level 3 5-(2-phthyloxymethyl)-3-(O-tolyl)-2-oxazolidone 7163367 8402831 10802445 12044674 12662223 3538166 No Level 3 6-AMINOFLAVANONE 2559305 2468503 2593061 2677037 1667311 2030048 No Level 3 Alanine, N-methyl-N-(2-methoxyethoxycarbonyl)-, octyl ester 7925961 6593022 11114592 10285211 10622554 8957817 No Level 3 Benzeneacetaldehyde, α,2,5-trimethyl- 472154215 471613517 488810957 499345251 492596075 480332618 No Level 3 Cyclopentane, 1-pentyl-2-propyl- 36439152 35422761 36025525 35299912 35690677 36026499 No Level 3 Diglyme 22146785 19818360 21640247 22074551 21304894 20796091 No Level 3 d-Proline, N-(2-methoxyethoxycarbonyl)-, pentadecyl ester 11532791 12213117 15161571 16413944 13859892 13909132 No Level 3 Hexane, 2,3,4-trimethyl- 296872712 723956113 570059424 547979392 568288399 215562030 No Level 3 Kinetin-9-riboside 27618586 27366414 29003143 26081050 3136071 25929235 No Level 3 L-Alanine, N-[N-[N-(3-pyridinylmethylene)-L-valyl]-L-isoleucyl]-, ethyl ester 12836220 18616127 13937545 15267325 10460691 16375982 No Level 3 l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester 13012143 12754545 12518687 25325741 17339352 16932630 No Level 3 l-Leucine, n-butoxycarbonyl-N-methyl-, pentadecyl ester 467129092 507568310 525272776 519422072 560261855 526832762 No Level 3 Trientine 7479211 7493169 46047829 8460066 8196066 8355490 No Level 3 2-(2-Hydroxyethylamino)pyrimidine 9298534 7296024 7803331 8806443 7068571 No Level 3 2,2-Diethyl-2-sila-1,3-dioxacyclohexane 21662359 44136867 24010180 11310689 19304536 No Level 3 2,3-DIMETHYLBUTANE 309350099 9924753 17118684 27896708 536379746 No Level 3 2-Octyl-4-isothiazolin-3-one 14960667 10779207 10666390 13666527 13707987 No Level 3 3-BENZOYLINDOLE 24266427 24944165 24557287 25341294 6632644 No Level 3 4-Coumaroylcholine 224068469 17087864 186172789 18531481 142717874 No Level 3 7-HDoHE 137550304 2852880 124148803 24692795 26544446 No Level 3 Benzofuran, 3-methyl-2-(1-methylethenyl)- 10152056 11404620 10999005 13948666 10709110 No Level 3 Cyclopentane, 1,1,3-trimethyl- 94623678 92718530 24924186 102113761 97916254 No Level 3 Decane, 3,3,5-trimethyl- 21581680 15957069 18061352 20596672 21521612 No Level 3 Demethoxycentaureidin 7-O-rutinoside 120711117 115148942 184929812 166668168 162323608 No Level 3 Dihydrostreptomycine 33484498 43058107 21012629 24129018 32080275 No Level 3 d-Proline, N-ethoxycarbonyl-, isohexyl ester 9693810 19184251 15332644 17130507 17115215 No Level 3 Formamide, N,N-dimethyl- 10929809 12389029 11951815 15235249 14345558 No Level 3 Formiminoaspartate 94043794 100335172 95413435 113933162 115483936 No Level 3 Isonicotinic acid N'-(piperidine-1-carbothioyl)-hydrazide 8660052 9225291 9406994 8079738 7606218 No Level 3 Michler's ketone 15362118 24884842 3177682 15544957 14944883 No Level 3 N-PIPEROYL-N-ETHYLANILINE 24777573 24223547 21567430 26063694 24124935 No Level 3 Pentane, 3,3-dimethyl- 32407333 97030409 138822910 115493784 33529933 No Level 3 Phosphatidylcholine 14:0-16:0 2968836 3036821 2645554 2793997 3849780 No Level 3 Quinoxaline, 6-methyl-2-phenyl- 17914706 18414481 16908280 17941261 17508008 No Level 3 Tricyclo[3.2.1.0(2,4)]oct-6-ene, 3-(2-methyl-1-propenylidene)- 11128926 11555669 9770744 9618436 9459863 No Level 3 Unicozole 367242207 399893607 333541651 363938639 352518092 No Level 3