#METABOLOMICS WORKBENCH Luwen_Li_20250917_004525 DATATRACK_ID:6438 STUDY_ID:ST004216 ANALYSIS_ID:AN007014 PROJECT_ID:PR002658 VERSION 1 CREATED_ON September 24, 2025, 12:17 am #PROJECT PR:PROJECT_TITLE Paracrine stimulation of brown adipose tissue vascularization by adipocyte PR:PROJECT_TITLE O-GlcNAc signaling PR:PROJECT_SUMMARY Brown adipose tissue (BAT) is extensively vascularized, which is essential for PR:PROJECT_SUMMARY its physiological activities. The molecular mechanism that underpins BAT PR:PROJECT_SUMMARY vascularization, however, remains poorly understood. This study presents PR:PROJECT_SUMMARY evidence that acute cold exposure induces an elevation in total protein PR:PROJECT_SUMMARY O-linked β-N-acetylglucosamine modification (O-GlcNAcylation) in BAT. Ablation PR:PROJECT_SUMMARY of O-GlcNAc transferase in brown adipocytes drastically impairs BAT PR:PROJECT_SUMMARY vascularization. Mechanistic studies demonstrate that O-GlcNAcylation of PR:PROJECT_SUMMARY specificity protein 1 (SP1) in brown adipocytes enhances its transcriptional PR:PROJECT_SUMMARY activity towards kielin/chordin-like protein (Kcp). Secreted KCP subsequently PR:PROJECT_SUMMARY promotes BAT angiogenesis by paracrine activation of BMP signaling. Furthermore, PR:PROJECT_SUMMARY boosting O-GlcNAc signaling with glucosamine supplementation effectively PR:PROJECT_SUMMARY augments BAT vascularization and thermogenesis. These findings thus uncover a PR:PROJECT_SUMMARY previously unrecognized role of adipocyte O-GlcNAc signaling in the PR:PROJECT_SUMMARY metabolism-driven regulation of BAT vascularization and function. PR:INSTITUTE Shandong University PR:LAST_NAME li PR:FIRST_NAME luwen PR:ADDRESS Shandong University Baotuquan Campus, Baotuquan Subdistrict, Lixia District, PR:ADDRESS Jinan City, Shandong Province, China, JiNan, Shandong, 250012, China PR:EMAIL liluwenchina@outlook.com PR:PHONE 18766179319 #STUDY ST:STUDY_TITLE Paracrine stimulation of brown adipose tissue vascularization by adipocyte ST:STUDY_TITLE O-GlcNAc signaling ST:STUDY_SUMMARY Brown adipose tissue (BAT) is extensively vascularized, which is essential for ST:STUDY_SUMMARY its physiological activities. The molecular mechanism that underpins BAT ST:STUDY_SUMMARY vascularization, however, remains poorly understood. This study presents ST:STUDY_SUMMARY evidence that acute cold exposure induces an elevation in total protein O-linked ST:STUDY_SUMMARY β-N-acetylglucosamine modification (O-GlcNAcylation) in BAT. Ablation of ST:STUDY_SUMMARY O-GlcNAc transferase in brown adipocytes drastically impairs BAT ST:STUDY_SUMMARY vascularization. Mechanistic studies demonstrate that OGlcNAcylation of ST:STUDY_SUMMARY specificity protein 1 (SP1) in brown adipocytes enhances its transcriptional ST:STUDY_SUMMARY activity towards kielin/chordin-like protein (Kcp). Secreted KCP subsequently ST:STUDY_SUMMARY promotes BAT angiogenesis by paracrine activation of BMP signaling. Furthermore, ST:STUDY_SUMMARY boosting O-GlcNAc signaling with glucosamine supplementation effectively ST:STUDY_SUMMARY augments BAT vascularization and thermogenesis. These findings thus uncover a ST:STUDY_SUMMARY previously unrecognized role of adipocyte O-GlcNAc signaling in the ST:STUDY_SUMMARY metabolism-driven regulation of BAT vascularization and function. ST:INSTITUTE Shandong University ST:LAST_NAME li ST:FIRST_NAME luwen ST:ADDRESS Shandong University Baotuquan Campus, Baotuquan Subdistrict, Lixia District, ST:ADDRESS Jinan City, Shandong Province, China, JiNan, Shandong, 250012, China ST:EMAIL liluwenchina@outlook.com ST:PHONE 18766179319 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 23P10760001 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760001_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760001_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760002 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760002_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760002_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760003 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760003_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760003_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760004 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=control; RAW_FILE_NAME(Raw file name)=23P10760004_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760004_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760005 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760005_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760005_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760006 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760006_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760006_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760007 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760007_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760007_BEHC18_NEG.RAW SUBJECT_SAMPLE_FACTORS - 23P10760008 Genotype:Wild-type | Sample source:brown adipose tissue Treatment=cold; RAW_FILE_NAME(Raw file name)=23P10760008_BEHC18_POS.RAW; RAW_FILE_NAME(Raw file name)=23P10760004_BEHC18_NEG.RAW #COLLECTION CO:COLLECTION_SUMMARY The samples were obtained from brown adipose tissue of C57 mice. Brown adipose CO:COLLECTION_SUMMARY tissue was harvested from the mice, with surrounding white adipose tissue CO:COLLECTION_SUMMARY removed. The tissue was stored in liquid nitrogen for subsequent analysis and CO:COLLECTION_SUMMARY testing. CO:SAMPLE_TYPE Brown adipose #TREATMENT TR:TREATMENT_SUMMARY The mice were exposed to 4°C for cold stimulation over a period of two days, TR:TREATMENT_SUMMARY with sufficient food and water provided throughout the experiment. The control TR:TREATMENT_SUMMARY group mice were maintained at 23°C, with all other housing conditions TR:TREATMENT_SUMMARY consistent with the cold-stimulated group. Brown adipose tissue was collected TR:TREATMENT_SUMMARY from all mice after two days. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample Collection & Prep: Mouse brown fat was dissected on ice, cleaned of white SP:SAMPLEPREP_SUMMARY fat, blotted dry, snap-frozen in liquid nitrogen, and stored at -80°C. SP:SAMPLEPREP_SUMMARY Metabolite Extraction: Tissue was homogenized in a methanol-acetonitrile-water SP:SAMPLEPREP_SUMMARY solution, settled, centrifuged, and freeze-dried. The dried metabolites were SP:SAMPLEPREP_SUMMARY then dissolved in 50% methanol. Analysis: Metabolites were separated and SP:SAMPLEPREP_SUMMARY analyzed using a UPLC system coupled to a high-resolution mass spectrometer. SP:SAMPLEPREP_SUMMARY Data Processing: The data was analyzed using Compound Discoverer software with SP:SAMPLEPREP_SUMMARY searches against multiple metabolomic databases (BMDB, mzCloud, ChemSpider). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters 2777C CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A Aqueous solution containing 0.1% formic acid CH:SOLVENT_B Methanol containing 0.1% formic acid CH:FLOW_GRADIENT 0 - 1 min: 2% B 1 - 9 min: 2% to 98% B 9 - 12 min: 98% B 12 - 12.1 min: 98% to CH:FLOW_GRADIENT 2% B 12.1 - 15 min: 2% B CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 45 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS ata-dependent acquisition (DDA) of both MS¹ and MS² spectra was performed MS:MS_COMMENTS using a Q Exactive HF mass spectrometer (Thermo Fisher Scientific, USA). The MS:MS_COMMENTS full-scan mass range was set to m/z 70–1050. MS¹ spectra were acquired at a MS:MS_COMMENTS resolution of 120,000 with an AGC target of 3e6 and a maximum injection time MS:MS_COMMENTS (IT) of 100 ms. Based on precursor intensity, the top 3 ions were selected for MS:MS_COMMENTS fragmentation. MS² spectra were acquired at a resolution of 30,000 with an AGC MS:MS_COMMENTS target of 1e5 and a maximum IT of 50 ms. Stepped normalized collision energy MS:MS_COMMENTS (stepped NCE) was set to 20, 40, and 60 eV.Data analysis was conducted using the MS:MS_COMMENTS Compound Discoverer 3.3 software (Thermo Fisher) in conjunction with the BMDB MS:MS_COMMENTS (UW Metabolome Database, BGI Metabolome Database), mzCloud database, and MS:MS_COMMENTS ChemSpider online database #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 23P10760001 23P10760002 23P10760003 23P10760004 23P10760005 23P10760006 23P10760007 23P10760008 Factors Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Genotype:Wild-type | Sample source:brown adipose tissue Spermidine 1862867.90632573 1815489.66945519 2395276.03368187 2085440.91007846 2723667.46765349 3817663.68384089 3632540.6719394 3779472.65522438 L-Histidine 2470776.53451802 1995528.66215118 3105982.38271388 2389617.87422918 4428592.075 6873388.01322342 6644591.46040728 6785751.89429097 L-arginine 274542882.383925 273066064.91087 227285605.689023 263991988.549231 169533006.764596 157504526.471077 183007936.544095 161632934.687465 Thiamine 23301839.6132883 29144501.5317269 22281307.8352241 21960426.37 27370837.8434138 34157208.0539092 28945151.4225103 30895759.1692411 D-xylose 3593840.2922905 4564863.87033405 4269511.94294652 3348142.49744221 2219025.76701484 3896069.26159512 3174001.96936203 3359684.06048873 L-Glutamine 319436130.730808 367535713.178583 280131598.342965 317441222.723316 291419438.042527 383411548.758351 272108375.391068 316770822.332638 Hypotaurine 31967740.8996559 12214474.4084354 24849338.6420823 46044841.225761 27550935.4721808 12908827.1078992 4337611.28398504 5427015.51578797 cis-4-Hydroxy-D-proline 4467230.8097002 11044917.1470332 8304955.28383741 11195359.9168544 6586373.98970444 7179933.4811127 2840966.59471018 7183266.61492636 L-Glutamic acid 451277789.307146 456733537.22389 451150453.448102 515577388.409709 344631774.796492 337327615.138707 323884733.924023 342476111.365412 D-aspartate 167684291.616017 178126062.971963 117708298.460591 202959572.134297 186058244.699254 151881783.094926 105501357.861797 186477294.6 Creatine 1567751870.68783 1395084094.11829 1295849974.26798 1673872004.51061 1112933627.14543 1445198978.79763 1180944058.83189 1496852330.24652 Cytidine 33906351.2653245 29200084.1594562 41676388.8425142 32034160.9279638 22382008.9944993 22002125.6782157 23971957.2323583 23059925.6584285 Allopurinol 563346474.618616 583618955.283212 636076043.075595 557813359.940852 655260681.662237 575099448.607208 619368206.418198 576139366.470989 L-Valine 851849772.456389 784971889.892148 720874961.366215 662981126.692348 698584481.145233 823928133.386983 810068584.319971 728918057.539763 Choline 111553557.656202 130153851.27144 106800801.23662 149816493.475956 89084592.3864134 72950061.8578379 63534567.2690787 105734327.338304 Octopamine 48052356.8827669 50042593.9974275 37431906.4151163 36917736.1312301 29783954.2733881 38245588.9936842 31213428.3065601 32845548.6243191 1-aminocyclopropane-1-carboxylate 8522651.20128455 7785504.80522117 11153666.3375962 10852521.8326658 6077805.07334233 7223629.74404986 6310065.83500504 5393921.71717796 Glucosaminate 6946143.35364924 7483071.45682413 6017350.4016297 10133167.8119082 3984289.13399443 3511084.08946752 3023495.21081483 4816914.18230536 Phosphoric acid 1674341852.2478 1685218319.08676 1522918482.13711 1689325185.89306 1561064449.62773 1739020109.15792 1549433002.85733 1793854765.08459 O-ACETYLCARNITINE 38729483.7088453 37336058.3162787 31249270.8858023 74612922.3492109 28799704.162838 48233367.7909923 62190470.0196823 87933492.3063152 Uric acid 52188097.41 40227123.2544234 54442650.7722334 50486348.15 19044276.8302577 33404814.280737 25207820.1870025 27561736.8647404 L-Tyrosine 125138701.174788 255844425.288941 35698487.5821149 50983449.2533062 32252579.1221546 44356667.3797804 32154560.2569105 84072968.6899108 Nicotinamide 899847990.847209 1064305785.94944 529111175.9 1065642221.01927 1128311458.07442 1054402264.40506 854306190.359823 1246314684.26484 L-Glutathione reduced 24014126.2814456 21238804.6284368 1961443.36879085 18977187.3837278 28741797.0256859 20257931.7777813 4802265.10497224 34770389.3192525 Oxypurinol 362778550.285042 453657365.064279 101794270.059413 281826973.516782 192948892.472922 130773683.546692 75643515.8401727 296174709.113976 Ophthalmic acid 1410225.4300926 1708087.95009825 1593845.58660105 37716.5161463231 2229338.43373572 2027722.37023293 93031.1117663835 3637766.48600775 Uracil 45262359.0876856 63868534.5735169 54118621.0012116 51333386.9895542 25997794.527475 33335227.7974877 30830109.1466814 24060233.1335089 Deoxyguanosine monophosphate 6614417.41144189 4658497.03236502 16582530.1541558 6661184.70144781 7764821.35220849 11640982.1874307 22009401.3149077 9020553.10282456 PYROGLUTAMATE 29297593.9830717 34947227.8856685 41816397.1805271 42058530.3205896 62682592.8105454 44879354.5837575 77580149.2103084 40413316.9202456 N-Acetyl-L-glutamate 13632186.3509875 9548409.23883291 10510719.9254225 10896215.2400514 17928632.3751192 19055147.1171291 25645.9720979277 18855488.6019824 Uridine 5'-monophosphate 24909705.3124966 24488528.3790607 17662987.634468 32124822.0647197 33830043.6633814 38285587.0239905 30515589.9135457 35909307.3320213 Guanosine 5'-monophosphate 95680463.5066597 94516473.1853929 62731420.3423539 97577192.651579 51917413.5075934 59301552.3958429 38568475.0623242 49900405.3850467 Guanine 11845478.41 10918936.4900029 6329884.54385694 8939829.49570678 4262376.40260368 4906194.56272912 3122060.05321959 5151126.6040908 Butyric acid 104146664.38859 102598569.67278 48776463.8148702 107222179.413672 48376531.2245674 40050363.030616 89961378.9015899 90581086.910196 L-Isoleucine 2649452928.36422 2468816017.71096 2663473748.42875 2183598202.62111 1614224065.46526 2133839418.19512 2661243174.14479 1905955923.82874 Hypoxanthine 538274935.185422 615784881.788513 276571498.00809 589226669.704366 814857430.363824 826261528.997097 482197028.627134 782755129.360321 Leucine 1201828414.42687 785236546.406318 1254940428.8667 868571961.008908 730174136.773964 1009511951.45924 1370059704.3776 665376338.762378 Inosine 61586350.0887416 37620388.2729853 121354890.082294 94331394.7426264 145306419.07281 145885796.116281 196551295.951675 85606643.1590318 Oleate 27137042.4426619 29391920.038421 27433348.290242 30305184.0879976 37326401.7080294 35532546.9418384 36158624.8275638 34483482.8206583 Xanthosine 11079559.1447821 18497670.7857524 12463579.7888466 10025212.3536554 11740356.9870882 19639303.3519968 16914692.7110981 13587889.8719192 L-Phenylalanine 2681870459.41045 2756544081.85406 2172565621.08236 2054853245.63634 1889566971.74841 2493087156.5287 2141535228.48372 1991651010.95324 Tiglylglycine 1056732950.83873 1079009528.79311 1066405487.32838 1060694719.46958 901455437.43663 903405979.009431 932519913.366708 928732442.005483 Pantothenic acid 163104269.433678 199553018.280054 135861612.355931 180826408.70633 114961674.821893 80712256.068966 95063912.9749098 112873037.364783 Indoleacrylic acid 405709816.213708 418073916.099503 311977691.063986 348073155.5 290429845.052963 346157141.884404 290696723.96568 315365091.302278 5'-methylthioadenosine 1878133.52407154 3473576.68637982 2400894.37441102 2437574.57946254 10082373.1483285 10039221.1440401 14590411.9128521 10636099.0180797 N-ACETYLMETHIONINE 975065.595263926 1925485.80602368 606842.377328034 930341.332772604 3663111.91751991 5309757.2432955 4858831.80649284 6239558.872 Riboflavin 8772811.1155213 6809026.47870227 13301811.1939532 6461074.81948631 6785565.62101418 12186922.8455578 12359212.4433615 8018286.66749745 Corticosterone 860386.451861388 695266.836705095 1135650.49455724 842119.376391641 1397318.28235342 1921911.61382969 3558485.15967195 3265612.08770512 Palmitic acid 772802340.569039 634175111.229441 1606541262.27796 641475818.626429 969687585.170138 898305949.667993 1081852904.76099 827011708.77167 Nonanoic acid 4881296.40516006 6671118.24220781 3559921.17093669 7484293.87248797 925694.24370744 1028992.62219265 833846.649729153 802337.207104725 rac-Glycerol 1-myristate 8059516.71029343 8987258.32088711 9839098.24215654 9353557.29816731 8705795.67012816 8340063.19702416 10561197.4486727 9512690.57497032 Palmitoleic acid 23474415.2739138 15928722.0090825 10427566.8736164 18769449.5458237 13636553.7708367 14406976.4458004 11673613.4590524 14951556.3118253 1-Oleoyl-rac-glycerol 199578671.379879 218486035.917699 144293278.118388 193364629.287384 409204948.419314 493093931.390891 640617816.38648 454130207.321113 1-Vinylimidazole 5019680.8102248 6888389.50406378 4882093.22592933 5853891.87464526 5214018.08710984 6454676.47726426 6135532.83694982 6290273.15303464 3-Methylhistamine 13287295.7049046 18389966.3770963 12798075.8829859 16182923.7022895 21840916.5600728 22834413.926447 22959885.848078 24414383.1925144 Acetohydroxamic acid 27762243.2363961 26308624.5698595 22824096.9460671 25727238.6889422 14479786.6983542 17248727.0796632 14631696.2149264 15807023.5578482 D-Serine 106888142.305925 106195999.815313 87046365.8062457 93640510.8964628 59568639.3983032 55700366.3498066 57686094.3047814 62137654.9450446 L(-)-Carnitine 1492201189.85935 1782917151.98249 1202553040.49489 1551625591.4317 2618178216.61923 2746435471.19929 2677569302.14122 2916474926.18252 PHOSPHORYLCHOLINE 94682779.8810729 73504919.2365177 104497567.731815 103780870.951046 88024192.8504554 133401669.522198 151508055.996821 122701801.021215 Lactamide 208894487.468182 240063456.556239 194438721.074459 198367549.057978 157440561.332563 195017827.192058 162865887.212001 177375451.496558 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid 425740230.308477 903008881.559531 430666130.462749 491513900.709602 153905254.683824 137500795.876519 119500935.56367 145883267.515356 DL-Homoserine 188819161.414302 196354444.664646 143571610.400553 146833848.981285 117117688.966625 150003624.262822 125283725.701539 130739214.431063 Acetylcholine 16153239.7067566 23093056.0879618 16987208.0086991 21856576.7051078 38443543.9020548 48850168.380781 37241388.6932147 41673148.5264263 NP-015114 5571746.9328683 6717448.33150967 7587411.81789699 10662137.5832471 45198014.6028037 19820832.3644848 29749948.9075081 26748407.5347713 D-(+)-Proline 442187213.916659 434432072.175489 356750572.132956 401406330.265903 279344061.852931 309645635.554637 227377405.215562 295420851.402175 Isocytosine 34818851.5550725 28269122.5078259 30126443.3449656 31844203.6413724 22701640.3974294 21788611.5477936 20710171.5596069 23349309.5328452 L-Ergothioneine 79942457.1229017 84114459.6976791 90390750.2525802 101761783.477026 91272690.6882336 91043178.4751565 92101336.2353633 73140619.1340897 Acetyl- 165030765.454354 261626170.502548 319128234.514638 182759173.275081 378991728.309689 361679790.09438 592742982.677879 368306679.307128 N-Acetylornithine 5074650.69657438 4549303.92542788 3730922.37313127 4727149.644 4528179.14015386 6272071.33266089 6284769.44831089 7210544.66230745 Acetyl-L-carnitine 277354511.45529 289857965.292222 205666820.780322 530542742.147807 167440322.104203 298853560.644902 352918632.409894 516698733.07071 Cytidine 5'-monophosphate (hydrate) 13320647.4634733 12752871.2647448 10524496.2848472 15342179.7373959 15453232.6945481 14425889.8798943 13912154.5529697 15463695.3906794 DL-Carnitine 137777092.385662 209162539.984111 163444349.656994 210401128.861112 289812933.676724 368345561.034377 213215391.95723 230849482.907244 Propionylcarnitine 14884655.2056763 44414318.2381681 4625438.06707709 22686704.8632031 79529014.6274069 50620251.817757 32031985.2431538 77145866.8956703 4-Hydroxybenzaldehyde 16317642.8766028 15423230.1240722 13854889.7519501 12561372.3117105 10134890.4000413 11811213.2046573 10576066.0217441 10071795.2248836 2-Hydroxycinnamic acid 355420957.601238 367274527.127203 282199110.315712 284925159.85456 223341413.03156 291755249.519109 238237134.836998 245204640.494016 2-hydroxy-4-(methylthio)butyric acid 392814316.842633 484634757.798085 370367118.748793 359420168.847682 305926329.410677 399627918.956292 272730985.305272 320064146.517884 5-Hydroxymethyl-2-furancarboxaldehyde 40656512.5538879 37303766.5578169 44896613.6783774 29366675.1028509 26118280.2282632 40347140.934565 39203465.6749175 34279889.1151813 Adenosine 5'-monophosphate 30908479.6973331 41237560.4690868 36080220.4046591 41265484.8791084 71605366.8421824 44376346.1793451 46365647.7773286 72673389.6062724 Methionine 235411924.316718 236573347.514227 118485595.18854 137057003.198275 101409324.733811 160765781.110578 99591682.8935854 164728997.353734 NP-007992 3602022.42217998 3203061.74615437 3758459.59786876 4316717.99043604 5213807.39538723 4502016.88785087 4603820.17016397 3786957.50799292 Methionine sulfoxide 4872549.66751235 4193122.53608232 10925005.5201069 5405454.26183535 6378673.4353972 7172134.15009106 11226508.1070089 4095513.65236524 L-Glutathione oxidized 10795119.4012381 12063922.1838643 15258.6957257424 8825541.72053758 27911651.5117626 23488085.0543763 15967.8523709372 25293138.5145314 Crotonic acid 6015460.63215756 6008757.98330118 6352221.10788764 12247979.2908742 26160145.1862103 21764576.8800026 21261053.055383 22035696.3522099 7-methylpyrimido[4,5-d]pyrimidin-4-amine 1438518.69064029 1587784.45018667 1542384.23595305 2380277.79162861 2270459.2744401 1698606.55281707 1739417.07109204 1787713.49772403 (2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 1438839.12324684 2366397.86968481 3154104.27512777 7659714.70365875 912199.981184244 372300.261950597 51580.8362862228 209172.248023671 3'-Adenosine monophosphate (3'-AMP) 6308547.04706002 3903616.793 16217155.0640318 6892691.36117649 7328182.10439272 11748273.4333151 21672794.1600876 7086306.04100364 Caproic acid 78389867.4665753 76842095.6267185 71151520.8799136 77551433.8649747 86821732.5822839 67693884.9928972 58809589.8628505 92988769.1144259 Adenosine 3063681.3306294 4778269.01569769 4941672.00522376 3567167.59896228 8406169.08567574 6160747.51954894 5332176.33117632 6524521.61675711 Piperidine 405184144.669824 585932561.135836 445845302.547558 300402011.050583 481942549.716188 376383457.136439 462515069.570688 485278431.879729 LSD-d3 11395870.7191797 13093261.0177742 6924997.23346568 11874465.1272047 8009489.38787826 8418193.2861288 5490301.6248066 9436313.40719773 Stearoyl Ethanolamide 449785568.617129 345603129.022681 1039735522.92025 588547252.191653 1073257117.25483 678108031.562207 1283254711.56168 682102269.859399 1-Stearoylglycerol 371453918.975988 346181657.059175 454980469.43887 380835479.680952 559085098.993379 400275803.53217 499061206.645256 485843475.405238 D-a-Tocopherol 46507.6689906307 46779.031964823 768687.922835893 69679.4492506234 1507282.81638604 961007.355078131 1857474.97972596 547139.226547958 Palmitoyl sphingomyelin 1900193.63436697 752206.385100034 12426354.4946908 1949578.73160526 8004437.20659493 5780062.69780253 9607713.22711451 2800703.54367943 DL-Dipalmitoylphosphatidylcholine 3054439.69441787 767790.527849603 18229780.6021284 3063390.97662799 7234351.41184447 5508752.00714469 8597915.09922617 2429281.52368616 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 1047095.73090702 1620189.01416312 1383898.57725764 1240274.37942323 2409199.53988087 2286435.64719809 3074184.56651378 2145098.92274859 Indoline 950952922.210517 962824609.836258 742589884.092477 721030855.227345 651975823.788313 865114339.139351 746753243.233407 689234729.838168 4-Methylcatechol 10707755.9658721 10582910.496187 9000610.21513908 8862938.80264564 7354576.19423028 9891103.27654169 8761655.61790538 7657961.2708103 NP-022010 887498.874098073 851616.518230461 965595.346425093 1430200.40101002 4372807.5936364 5227974.58188194 4144856.8159698 4827806.18819365 4-Aminobenzoic acid 4566148.61167938 4826031.59472432 3475522.68238241 3140189.49628661 3243995.06425746 5074349.32495068 4278967.97341286 3906470.04333913 Glycyl-L-leucine 3682429.42936483 6353798.44254338 2282104.37116682 2459638.60929445 6261009.33225227 8936802.6020996 6913845.93969461 6490241.3204245 1-(2-{[4-(2-methoxyphenyl)piperazino]methyl}-4-methyl-1,3-thiazol-5-yl)ethan-1-one 5372818.60515405 3280871.47609957 5974987.34358156 2669687.86036813 34439880.9585391 38499835.9536242 44026292.5406044 34261376.065263 Prolylleucine 7260404.04435997 10606336.4274309 4105724.09456655 5284534.72766819 8597969.26370926 9562698.75409747 8865144.85749976 10321326.3805062 4-Fluoro pentedrone 899881487.191466 903165789.537755 866996621.495089 891058891.228609 742059385.326021 762880190.864488 771612927.25131 760539197.248032 ( 405709816.213708 418073916.099503 311977691.063986 348073155.5 290429845.052963 346157141.884404 290696723.96568 315365091.302278 6-Methylquinoline 4086778.32860255 4285115.91660316 3122885.824 3439672.7150085 3276783.3071734 3591948.18456389 3079724.18379954 3519587.59699284 Indole-3-carboxaldehyde 7201917.83808466 7830606.9765133 5404599.04555208 6036027.87957714 5111051.2251964 5814106.10191864 5155765.27513911 5491262.38617292 1,5-Naphthalenediamine 7842957.25746599 8538447.5825222 6099367.98705758 6859592.20908422 5673904.01007788 6724349.92459452 5553767.22641439 6121623.36037306 Isoquinoline 5530470.06444541 5620982.69744573 4627762.28983619 5002870.22822267 3974435.02522972 4598714.60210308 4288709.41838406 4233049.81640173 Indole-3-acetaldehyde 2779458.89366976 2957452.6769328 2336007.68784944 2777071.30094367 2219668.83757184 2244580.45008927 2176148.32427533 2343683.80688481 a-Aspartylphenylalanine 15598022.6036505 6262466.82646111 16304027.9561669 273250.986057256 825424.181061816 22726373.3129804 18701758.0358168 987095.59688015 Leucylproline 9486580.66890256 14598295.3596101 5605137.88780563 6239537.71955331 9511219.26307808 10295420.5548631 10143973.9776993 11194334.2020846 Caprolactam 29013296.4627916 16767418.6128542 21532298.5965303 28636093.2988849 16187786.938178 14082969.4047571 18592775.3609821 16222993.7105121 6-Chloro-5-fluoro-1H-1,2,3-benzotriazole 5199541.60479474 14878276.5367013 11535314.6953837 12934016.3934225 36336010.8546299 8880353.87342371 21537418.772438 10585454.7065631 Lidocaine 1938487.58110001 2027582.67539962 1477889.88784843 1769832.6748758 1372157.0686493 1582264.65082042 1114787.70471848 1640211.68443165 NP-022512 3558176.64277062 3806927.93962707 1952298.92809037 3398833.94125959 443301.90743488 1945490.75277909 572722.279494278 2782415.01753019 NP-011220 3153894.59214298 1437276.98659382 4323167.93334493 2922297.40438598 375834.456720173 714499.695933604 749754.957754788 1030126.55363299 Phenylacetylglycine 2841588.43017021 2475326.18639365 2412739.37586357 3667687.25354518 4199044.959 4741926.5033095 4077712.23424168 4408415.85662435 Cyclo(phenylalanyl-prolyl) 1969236.23239001 893955.07763596 2612815.37964176 1661686.65932687 195897.654257154 445292.670963328 418262.997970625 599855.134322384 DL-a-Aminocaprylic acid 1145241.07688494 1527026.65133117 1347643.75976863 1482350.17986763 1926050.75439367 1704460.47081905 1816079.644 1924336.01272548 Tolycaine 707171.083437208 777703.065621883 356834.316797243 344074.834534822 853190.910515572 1331258.04247694 1192724.27712948 1181804.84872513 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 12861638.6443659 10696211.5865637 11244930.2370873 8455173.95875268 12211141.9716485 13269509.3763785 13677819.1320522 10013375.4748372 Isophorone 39400096.7889964 39665541.9070384 36663507.2548689 23722504.6738222 36887229.4608201 33430254.9070189 31162260.923084 26801345.972598 AUDA 1888312.55701659 1186722.40795249 1629509.68901648 2286049.61928181 674880.253271753 854173.016027268 671816.653589646 660382.544425858 NP-021018 11678256.5940327 11375460.0440885 11457434.0248521 10975788.558101 10117335.9084989 9168664.28113396 9800286.94685882 8833627.68580749 Valpromide 3955828.68290247 3816669.48004801 3419632.79806842 10935513.8228408 9769264.57074869 3154581.40388168 9089931.25996975 3958911.43626335 Ipratropium 3505227.69576672 4007661.15126573 2604642.8407784 1480458.79416328 1055912.40190322 2769517.96141306 1466514.97574635 4392000.67022898 NP-014175 1496536.64165885 2009152.6085747 1047348.73168784 694528.42806954 576432.445811727 985766.631102662 777861.412714834 1460254.02762256 Acetophenone 13869731.3693068 13950233.0717184 12034772.5780097 10984543.8076419 10554424.0181718 9678681.44296067 10605431.9760843 9308569.42992604 2,4-Dimethylbenzaldehyde 56205517.1036159 57249369.1632739 48449466.4834124 44812515.8814905 44213487.350453 39765776.01 44599617.799404 37925561.9502519 Bis(methylbenzylidene)sorbitol 260190401.328782 254776779.618082 216287131.510578 202870299.913761 198961102.405031 185515013.411439 201460277.7 165771203.935023 (12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 1309791.95119151 956908.370509595 3785403.69882804 2164212.74980458 326240.4164 330170.016956217 408659.990722845 511715.768162396 2-Amino-1,3,4-octadecanetriol 25444153.9101264 20733892.8194214 46500099.4492024 22097217.4684587 31590878.5276743 28725246.3072178 34358334.3520636 28956286.8455992 1-Tetradecylamine 1225163.927 1140381.32380595 1666128.48435331 1676777.27926224 2305601.59284127 1708365.65370447 1045096.32676212 774988.087269459 N,N-Dimethyldodecylamine N-oxide 23552766.4866221 23793439.2363796 44166427.1766177 21177247.9318487 30678940.5313987 27522079.6033716 29665900.3858743 28216455.024635 Cuminaldehyde 39739426.2440318 40486452.2136808 37994379.1350027 32510743.8097444 31622037.066752 27760346.3172876 30649632.1367041 30289137.0636666 Bis(4-ethylbenzylidene)sorbitol 201973521.125288 200843630.984602 189152004.178078 170135544.914847 163483025.585628 147581812.204622 156316497.291749 159449099.386103 Decanamide 35182702.1175361 43893994.3701651 31827718.5234888 76563943.7471875 56715423.4608702 31847098.512201 62105682.6861791 36893565.8387851 NP-007909 5261426.69509376 5750428.29842383 5967555.80419724 5711913.12432124 4390196.20744852 4226177.04291161 5090619.73051345 5310977.92915528 2-Amino-1,3-octadecanediol 37888820.634696 44583062.999789 80342656.1642665 39895321.5079783 64711594.354332 49188819.2080883 60153205.1989233 49155713.8401555 Drofenine 1759373249.51485 1754861773.51469 1726890451.10047 1829794502.42674 1548302026.42664 1512684769.30697 1580203022.14982 1498938466.86564 NP-002322 3748514.10117763 7831442.36805642 4952733.29194121 5486713.5309969 6023997.6439059 4591472.09410641 786118.550632149 1386449.58087718 ethyl 3-amino-1-[6-(4-methylpiperidino)pyridazin-3-yl]-1H-pyrazole-4-carboxylate 2956620.68104553 3368504.8541978 2833467.97042212 3303250.01586652 3604960.50353193 3240839.63391843 3447168.28209801 2722815.73683215 (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 1680526.39592976 3238211.80341562 941531.41483138 961091.817338717 722694.408590891 1223031.73403421 745342.422992556 1634014.58883037 OPEO 4680934.67419161 2224109.38071311 3314928.86737385 4988007.71852736 1529634.10890939 1009529.94640247 945798.347743819 2102714.83936256 NP-020078 5144896.10259695 3528389.16691473 6396108.03125795 4499797.30242528 866420.837090407 1348026.03384673 1412032.61074787 1729551.36921192 (2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid 2148014.25950948 2398235.88204026 2387732.51393811 1920243.97951124 818359.17267026 988788.615880142 797458.324869317 561228.015010991 NP-020521 1142170.13501341 1671272.17869832 1788410.14309146 1661094.70426571 571317.743691315 658109.076633615 531778.974223917 648506.873008528 PALMITOYLCARNITINE 1951959.29243739 1420340.1284569 4297208.43214026 2721735.1570109 2773829.30990155 4136354.84198091 5810295.38854742 4021123.03620452 (2E)-5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid 7040658.3260944 8228829.54358063 10696821.3035158 6706945.29112683 2126322.6757679 4634836.87306777 3486278.74539253 2954477.19240993 17beta-Trenbolone 2611898.59224871 1697371.72359378 1032759.91815694 2383725.21199065 720105.801005507 665158.985125771 632998.197123082 647014.804749563 NP-020014 321589.313619511 1858853.30067798 611704.979484637 981467.124548113 203326.875921585 39756.9813981512 222279.915794199 60133.4234164921 (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one 3819321.47650566 2816116.03943538 3137438.04755563 5645873.60675403 8131024.97902892 11322192.6485924 6895369.99977634 12029534.2992127 7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 8121530.87274257 3634435.83271466 5472774.95642201 4001460.80226899 5195406.35729501 7077344.25114343 5043276.36720441 2541864.87311999 NP-014287 37823300.5321752 33363527.8615346 45418022.9912509 34703917.6102626 10059931.9379581 20987500.6117172 14088457.0122378 15648957.1182162 13(S)-HOTrE 28864253.4923062 16278043.8751331 21102842.5046037 17320301.0805142 9411571.6141743 14775717.3167483 9747242.56703166 11567495.6919763 Docosahexaenoic acid ethyl ester 190026.940176433 691840.836742899 278543.237697853 525686.031072362 698923.791213698 1498758.09580781 2174614.5601475 587871.012862706 NP-001596 4014751.18791903 5373418.46663844 5568239.38874117 6178561.37320413 5854261.93067606 9819468.78093795 6798590.45022253 10622742.4851728 1-adamantyl(piperidino)methanone 3344278.5920283 3252944.28717252 3034454.5188334 3723349.5935232 2736587.26361747 2736298.42965015 3043521.9236899 3136596.52704333 Octadecanamine 2152682.54326729 1439769.121 9884827.45487448 2026589.3699049 5450686.97462628 3427891.09665016 4404158.27338529 2145103.93108698 14(S)-HDHA 5367679.03792042 6068828.60148926 9214803.94702824 5790772.90207323 1750203.19334822 2856449.67732306 2895816.69277178 2435427.55546878 16(R)-HETE 22233296.2964359 17982911.4581473 29299523.3754603 16414929.4172423 7499220.70622966 10046355.7871691 9470483.06869448 9773654.89783806 NP-001134 3059405.83839114 3152547.42915115 3195513.41301519 3010512.5299875 2757541.73574336 2356132.8 2750883.53991131 2260656.50485671 NP-008993 10080487.9028795 14020982.1470253 11522101.982492 15884035.5658873 2759309.56273277 2877923.17069027 7860007.73712323 6879890.86481368 Buprenorphine 44374965.3407189 38017494.1636585 31976704.4573645 50220861.8720655 11212417.3676573 7759324.43951112 8607833.96835956 9987908.87517266 2-[(1S,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 1135693.44808439 2175985.30340896 1370776.28026835 4714205.72557066 1066103.8203153 534362.931628189 324528.288812441 424472.670416465 NP-016095 5486028.02232928 4545559.20641197 7667147.17285941 5017474.91764005 1689852.83604361 3520658.67921922 3202328.8303135 3000301.00358038 9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester 2706104.11542641 3226540.39548558 3086925.44684114 7207043.17048634 2531997.30886625 2818270.67914818 1908332.46071168 2018659.02283428 NP-020214 2227497.94236982 2006107.45269053 2748918.54367215 3610299.77821535 5479407.55950562 6204212.45823115 3821799.88045988 7814739.04174792 2-Arachidonoyl glycerol 793012.643531922 810077.524503879 1095080.572 714960.139444466 880910.711940386 706481.31399172 908557.518857154 889191.754499219 1-Linoleoyl glycerol 1361453.28663387 1457367.27864546 2172963.01872943 1646875.9637832 2689665.08951025 1923035.65989698 2917289.29576756 2085593.2821658 Eicosapentaenoic acid methyl ester 1811610.92935885 2101613.16189916 1427425.96680604 5786197.39385097 1542229.36606029 515636.875012759 342677.064416074 634536.377503019 1-Dodecyl-2-pyrrolidinone 371230617.654744 331990313.274979 370262908.763784 425934379.529099 122632025.600318 311253499.459714 368463331.423092 347366436.848793 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 111613719.448008 95615488.8160601 115764410.560505 115905763.116897 86632991.9635967 100279675.804267 109841216.631235 107512007.698921 Linoleoyl ethanolamide 4848513.84544236 3749916.40937182 5758838.15105329 5171984.00873838 9821551.27231172 9584754.97474742 11075152.7676476 10168836.8946778 1,4-dihydroxyheptadec-16-en-2-yl acetate 6458814.98188728 4418980.3290328 1780606.64250007 5842565.63997636 6151019.24905567 6246916.7758198 9126904.82332236 6279479.44900313 (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide 4175245.6707096 5490480.5873162 6834488.61017655 6668632.23288389 5315435.51367963 2145935.83114205 7004263.47986422 6245775.99173267 Laurolactam 11287397.2388055 9752891.37667615 11266581.8802314 11747562.8595497 9451431.4556107 10266084.052818 12973860.4405118 11167259.1396497 Glycerophospho-N-palmitoyl ethanolamine 61966421.3809279 59453899.1303588 75306382.6280329 63610875.7015393 79090783.8858537 43224956.093066 56233350.6844656 65415859.6188951 1-[4-(4-{5-[(2S)-1-Cyclohexyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)-1-piperazinyl]ethanone 1694272.24378796 2362650.80799219 1485595.58935627 3025799.75396664 1720316.94695458 3632470.74873144 4303484.09940463 2816515.1397189 NP-018348 32647455.2692629 49846217.5241892 22517731.9482183 39528291.7898112 37524748.3805143 32129534.6432922 24285230.1591942 36964200.2278573 a-Eleostearic acid 111112403.350178 140454048.22299 84417602.6800385 137649843.178425 98975455.874547 109950440.291421 110824765.207269 101128516.266069 3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate 6456807.7901368 6221831.46290409 6121612.82930321 6244526.93524076 5570294.95076199 9511008.74656479 6065405.64673403 5679983.82574711 Methyl Palmitate 18868391.7278418 17867850.9175117 20709578.7230805 19769482.8548879 11721371.3332512 14252901.9689226 13535492.6063458 13770921.0910453 Oleamide 6454828808.90261 5939145664.91481 7616441570.79721 7438081650.63988 6081134683.94933 5842764654.13239 7187457055.98507 6181986527.27997 1-Palmitoylglycerol 91018928.6565459 98876981.7179379 112071926.361663 84052489.9143988 115772706.948462 87256744.624632 79548995.5273187 113164606.860505 3-({5-[(3S)-1-Cyclohexyl-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}methyl)-1H-indole 4317755.63588694 4126369.70991318 2766889.17329753 3313695.09623324 2560706.95083961 3552112.77866713 2630993.0245386 3456448.97063023 (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one 8093361.06066428 8028835.9590838 6933574.11935664 7697507.20265992 5374741.3690547 6741685.70162734 4910640.38480718 6586892.88581861 NP-011548 103540887.30509 139143047.520234 90829638.6816371 116043122.063177 114261549.396676 140240147.414117 105259752.069902 122879081.488328 Oleoyl ethanolamide 12780956.1740787 11365820.6221751 19385210.7884971 15776319.5651238 15544900.9439744 16312313.2130307 22827969.5178759 16515852.1561507 NP-021685 7975740.89710823 7072614.30738536 7823395.97484223 10124321.0446303 5201735.81872446 4522520.44825178 4057207.14690339 6017110.09077772 (1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol 980805.417782304 931623.767242937 513757.826187378 862956.282583248 2716278.93121925 2325048.97487073 1992371.55603545 3458190.81240553 NP-014796 103781805.707581 15241699.6790332 82066710.1964279 15352330.532276 11222064.661014 5138978.64195503 11975193.4070182 12811032.7457537 Stearamide 276087668.28768 270116290.940664 560516979.705673 415976553.498751 368626404.065367 258505950.014167 477805214.531376 299851763.225265 2-Amino-4-chloro-6-methylpyrimidine 898840.881038812 881842.923459512 1238780.30791483 821271.541929511 1738462.37400827 2529645.87641563 2455905.38065781 2559551.66423378 D-Ornithine 3808740.68809203 3244168.43954939 4790191.713 3748837.70021538 6418680.29443935 9492361.07334441 9103013.19022926 9187867.64161023 N-Acetyl-L-alanyl-L-alanyl-L-alanine 496341.086475133 678320.311013869 738883.823069928 1299917.3998664 281057.638305516 280199.852788648 354404.757942219 193949.761216398 Histamine 19299425.6073958 26632162.4003502 18284187.1966315 23114122.3760608 19147917.7389157 26014080.6925082 25405053.489142 25479602.4228093 Pirimicarb 6517064.81926057 3447412.01776483 7888588.52032066 14209455.2335756 7247557.22589771 1380585.98893264 1160536.50987265 2524355.36615659 N1-(4-Bromo-3-methylphenyl)azepane-1-carbothioamide 3303551.33889184 2344132.66259968 2929039.74660176 1900566.12039781 1560951.94329065 1767335.04946701 1256120.1347425 1636851.9757587 7-methyl-3-nitroimidazo[1,2-a]pyridine 4466588.08278465 3880162.67973528 3765764.89698998 2844553.96982159 2277095.24893467 2600158.51215121 2001031.32694736 2282128.33761301 5-chloro-N-[5-({[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}thio)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide 1466608.45015776 1675136.28999753 1323430.09814597 1422247.07269374 1197295.76195129 1125367.51676053 919189.158448012 1069265.63534553 1-[4-Bromo-3-(trifluoromethyl)phenyl]-3-phenylurea 3962753.128 4918585.24503592 3558069.02001626 4338347.25518831 3149447.04626536 3403417.75820507 3222998.24358699 3394589.7991601 Ethyl N-(1,4-thiazinan-4-ylcarbothioyl)carbamate 11268697.5158099 12698336.610034 10683392.7100193 11045358.691981 7692005.38339532 8510420.11870625 8119213.37184244 8378656.94421524 ethyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate 44843178.6320057 47936646.5232202 43730893.4387996 46415706.3700606 20164020.3940545 18991234.0916926 18009788.3960696 24952868.3463322 N'1-[1-(3-Phenyl-5-isoxazolyl)ethylidene]-4-chloro-1-benzenesulfonohydrazide 3055890.13522464 3490284.2328856 2918947.10566241 4031095.75335802 5716609.46982195 5604425.83375982 6349592.21075116 6317153.68963925 3-Ureidopropionic acid 45365780.1381685 37868474.6079962 48450095.4800129 19262363.5390283 18570108.3909009 34356408.6178512 35883538.3143727 26182985.7813058 Miquelianin 7189281.13427243 5988429.78960857 6979158.22292573 6717772.15899489 9278715.71908008 10487841.1038835 11004735.4756325 11590949.0431111 5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one 1176418.10203059 1274547.69121947 819262.899380095 1161762.97643839 2456284.41440179 2697799.45569611 2283204.95167138 2143455.08112259 7-Aminoclonazepam-d4 21693724.311385 9393684.5640452 14209695.9228015 14721924.1201573 4618818.14960012 4369133.18207654 3748027.87531519 12659490.7848003 2,4-Dihydroxybenzophenone 12274663.6954317 13394404.9377737 10627161.4601878 11445662.713165 11968103.9267437 15576470.5434552 12935390.0581218 14337397.702251 4,4'-Dihydroxydiphenylsulfone 38773444.4679557 41950402.6939934 37226188.8143804 41175982.346914 50375491.3860275 54233064.7739288 57974832.4627245 57572849.2550498 NP-000615 7376457.35721443 8870992.62641784 5727876.45815185 6688975.76317731 5543006.95165906 7537211.38920825 6168686.2090345 6845986.66823432 9-[2-(butylamino)ethyl]-9H-purin-6-amine 1992923.58786195 3015591.91175111 3405317.0009039 3883582.00165378 13105887.6957587 11859167.388201 14724974.5125062 12196286.5399983 2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetrakisethanol 24377767.6223494 15962807.3340726 31113303.571047 22033671.4737429 30173539.7219989 17422950.7864809 21434112.3309582 28197016.7514072 Alternariol 12766757.8082226 13200301.6414211 8611629.17140206 16436510.2335724 17742553.4647364 14162040.4808367 11025334.607216 17397543.5268105 NP-007995 5683832.94895568 3785996.95121656 5002281.53662442 540606.700769602 2120846.77830207 5137355.5181055 3895622.22869936 2367584.99790989 N2-gamma-Glutamylglutamine 311346.017760952 1038558.49800107 385404.68007911 480182.913508406 1392566.86977328 528227.6511 461639.794454108 436921.336724871 Ll-2,6-diaminoheptanedioate 8533044.07528311 10476888.7975753 4355757.75060258 6548097.22099327 5400004.84983936 6330582.82401079 4070935.15853929 6584432.80314921 N-Acetyl-D-glucosamine 4634460.82290605 6255492.75706753 4547753.72268449 5213113.49483974 3759948.04002061 2637474.97724605 3357668.76 3791408.7407856 N2-[3-(1H-Imidazol-1-yl)propyl]-3-nitropyridin-2-amine 16248511.5503795 15276523.4822565 17497852.1647684 21244289.2168355 20714839.5189932 21829835.3138715 22423635.6804619 23643905.0589945 N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine 5173675.26344184 5466878.68973678 3651567.16414619 3951425.0462174 3817163.53394588 5551575.17348012 4676847.62892595 4490656.05518525 NP-016035 8551692.06408778 9379547.24099234 11773328.869688 10548648.3439149 6965356.02222995 8828876.20569158 8373022.38069748 7274533.4312853 6-Aminocaproic acid 13439420.3559624 12960750.9736643 16672066.0152143 30232786.9295681 12320491.4990121 12748339.5888323 6987396.33841608 18034797.7699457 2-{[5-(trifluoromethyl)-2-pyridyl]thio}acetic acid 29669590.8052789 19550562.5202655 8600696.83174446 17348871.6981965 14487976.0895695 12701606.392604 10049370.5976418 12578376.4324336 1,3-Dimethylbutylamine 7824054.06190979 10931543.5312052 10124717.6704339 8887313.0956246 125735329.827876 7824215.70054447 11463870.9540474 12533749.9039657 4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid 9459373.59810372 11042225.4253722 9646737.8400005 11078906.3952347 5248172.18040179 6324080.00444036 2016455.914 5223100.51282524 3-(3,4,5-trimethoxyphenyl)propanoic acid 4901451.10848634 2324750.15943974 3095967.22765375 844850.779056419 606008.044276577 3160929.8210001 2817027.1663339 443500.701657062 NP-013326 8437135.34851462 8149782.92556906 5751028.16023719 7047816.4035775 7690938.23497553 10510672.9614789 9501862.3373307 9773807.67043551 N1-Benzyl-2-[(2-oxo-3-piperidyl)carbonyl]hydrazine-1-carbothioamide 6287776.31106713 8502121.31335455 3950601.43797649 5205867.05136945 2860485.82053151 4166619.76569442 2988472.70407741 4273556.2528936 2-(3-chlorophenyl)-5-[4-(trifluoromethyl)-3-pyridyl]-1,3,4-oxadiazole 6212996.21954722 7198201.2262526 5174630.24194956 5044944.81494591 1295466.44116102 2122117.26481802 626892.09191961 2304476.13343888 N-(2,6-dichlorobenzoyl)-N'-(5-methoxy-1,3-benzothiazol-2-yl)urea 827770.60245035 1046702.88284528 953089.547109116 1560114.64206147 2401008.28176738 2180782.28848408 2324143.59631497 2556991.88109414 methyl N-cyano-4-(5-nitropyridin-2-yl)tetrahydropyrazine-1(2H)-carbimidothioate 4320066.82456821 4573298.013 3206254.40945208 4083004.70294239 3915653.74765904 5190400.30597582 4167763.82574011 4987788.12062967 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 5986876.09915474 5922879.64358095 5145593.61492044 5224289.29479451 4469236.37165898 4873728.7026916 4374110.09767689 4555424.01832833 BETAINE 15079587.1673821 15082941.4750105 15486604.0732064 12881149.4272026 32702545.8413691 34621042.8648622 28626887.6825185 33101379.1730698 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide 7181231.77693657 7182428.1231586 6687942.33246567 9341423.81546879 11011707.0501839 10050831.4393837 10045164.3190487 12374509.3201473 D-glucosamine 6-phosphate 2527425.72387447 3468831.41787146 1498389.94676619 2819100.3974054 2379557.77003856 1303127.3140758 1169784.7576367 2264835.8773463 4-(trifluoromethyl)benzaldehyde 1-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazone 4369775.03770964 6979120.47873192 2830370.33141856 5762806.51771697 4047794.30253547 1693345.97397936 1552100.84315175 3490496.39627584 N2-imino(2-thienyl)methylthiophene-2-carboxamide 10925825.6811332 10403308.13 11431961.4183086 7656909.87827626 8283538.37527819 11494878.2801845 11070055.3561821 9150088.02300153 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 3835004.86149067 3437428.25353993 4702118.30199418 2538406.03778775 998971.478658956 4115188.56890589 3992589.39019239 3131968.37291345 Sinapinic acid 22673402.4139899 31342837.7311641 24527337.5428197 31313517.1437997 10275376.0600858 8911035.96532265 7759469.54576219 9656042.11075652 N-Acetyl-D-galactosamine 3375160.21181152 2228403.40931806 3707936.76809451 3725090.26171173 2004754.70222367 2163329.66027961 2184313.16453923 2652655.74072874 O6-CM-dG 1296707.75710334 953469.034261949 1230097.145 1064001.13533695 3851177.14017595 3986808.04014945 3631488.7160994 4994527.74157688 Imidacloprid-UREA 4628173.49282702 5246963.44776755 2246558.77532759 9155005.8284377 11080123.5219265 5390074.07060658 3948847.71386212 6989278.17206161 N-(4-chlorophenyl)-N'-[4-methoxy-6-methyl-2-(trifluoromethyl)-5-quinolyl]urea 5002633.02292855 4897799.02106181 3775661.71352241 2343231.20511679 1791837.9212238 3440242.23893468 2652386.98581393 2920191.71879177 N1-(3-chloro-2-methylphenyl)-2-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)carbonyl]hydrazine-1-carbothioamide 9876631.42642877 12209883.9973245 6659909.4265236 8359327.02236674 6927351.33356332 9235581.46429479 8014819.29613256 10388537.186187 4-chloro-5-morpholino-2-quinoxalin-2-ylpyridazin-3(2H)-one 426119.300226071 629068.195468008 113870.65293107 344472.177973286 1075236.39599192 1185375.36567743 136573.192968115 1324807.75774863 N-Acetyl-L-aspartic acid 503069.78862551 523092.913265988 88041.2522201944 726091.824254053 231779.126244746 645989.869447544 121098.869093645 1529164.83524312 2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide 2965859.40461506 4431820.75383654 1087856.0918741 5289676.29883848 3849090.44977728 1178433.57640758 842569.583738445 2143344.89501416 N1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-2-cyano-3-(dimethylamino)acrylamide 349709.793040378 460567.272846672 894620.727300523 1536243.14811465 3564643.88889795 2135001.82320715 9832367.92487997 1351723.73715332 Dimethyl phosphate 1020266.34194542 1703414.18622459 438274.8598 2962556.05820044 14979670.2894086 1256474.59346055 2164548.74442229 14056167.4147502 3-Methoxycinnamic acid 9576675.17449811 15655852.4893881 5083461.01023212 25911018.9600131 125627621.012812 12361240.3872801 19136149.5516805 122089997.050034 NP-013685 6115023.29517561 4922774.83554662 3829994.22002658 6028986.1379322 7255893.38705113 12826524.6057289 8718592.82451537 7244176.12255067 4-(3,4-dimethylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one 9101521.50654967 11145280.9267913 17170879.0921654 30733141.7690518 5917608.47397393 3666667.41335741 2210027.01599824 3151897.62923106 Citroflex 2 47618238.1981324 58421827.3332284 91437324.964433 163062001.584062 27420699.0222844 15168981.6825379 7389004.73276827 11316721.5579022 3-benzyl-4-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one 5372486.27166263 1269378.42777534 6158726.3672963 51980.659757757 53848.6511311526 7218029.74325479 5696054.78231438 50210.5736318574 Arachidonic acid ethyl ester 861082.934515431 656985.517557456 4795749.28276676 1997528.92571259 11508457.9065634 5747249.92083872 10921951.86 3548623.95290021 1-(4-fluorophenyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine 32908864.9999518 31757821.7214338 28453706.2175206 34348952.7712178 29184727.1323601 26255986.3863497 26194219.963905 30412703.8593009 N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-5-methyl-1,2,3-thiadiazole-4-carboxamide 13282853.8521284 12934598.4309142 11622800.2304476 13633535.8213032 11137519.0016702 10947952.6060988 10773072.8125479 12501573.5109926 1-Methyl-2-{(3S)-1-[4-(2-pyridinyl)benzyl]-3-pyrrolidinyl}-1H-benzimidazole 11908883.0729312 11780236.699851 10350344.2155606 12081444.3097142 10752616.2263354 9747105.24163692 11112569.0851502 11177816.8722789 NP-003316 2714086.82989865 141550.557981481 6822871.45299532 759733.731288927 1290900.13979752 5939108.29888061 479659.652786875 151631.979051432 TNK 1326908.19330783 1388231.3844437 1786485.45525098 1491761.20821247 1983847.19922494 1937579.38596248 2094680.29833491 2291624.12950636 13,14-dihydro-15-keto Prostaglandin E1 557032.36231509 571998.587074584 1096616.66304551 454697.690835561 1027714.691 981746.560262784 1122686.0300698 921714.917358094 Taurodeoxycholic Acid 1417457.30558199 1664998.35329817 1653403.10242434 1256347.56702003 3484790.30117944 2795339.86272114 3196635.00913959 2618170.44512824 NP-015090 4392448.33050854 1436422.50213779 3122925.95038013 53200.1155026751 188379.182216674 5570869.94039373 4386323.54155593 248118.629493089 4-{5-[(3S)-1-(4-Nitrobenzyl)-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}pyridine 4795219.09540426 6744292.68436783 1077124.41082369 3293486.74415448 4560506.33070294 3582104.35439551 536027.332516525 2002685.29076935 Melamine 10444970.2336818 1624940.33243926 4478637.00124861 3739405.75704724 2608362.03547978 4672851.43958603 5085762.71834887 1270710.71724627 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 1361987.91413966 2348609.89300081 374094.822657323 2365173.31904583 5876225.83255111 1601954.74122377 2657549.40357672 5827972.94129549 3-(2-hydroxyphenyl)propanoate 2681870459.41045 2756544081.85406 2185099385.73388 2054853245.63634 1889566971.74841 2509166341.99874 2153458511.83367 1991651010.95324 Meprobamate 2041294.78759559 2709231.95420106 994528.427403983 845558.991368508 3209934.00788108 3996508.1542909 3596100.30279749 3902045.79946184 NP-020155 1404349.9735115 3530065.62945482 264251.798518859 4667747.89049664 3348456.28728579 1206418.25290952 1650897.37512835 4252387.65405648 tert-Butyl 4-[(pyridin-3-ylamino)carbothioyl]-1,4-diazepane-1-carboxylate 4872746.68889233 5798271.92865529 13148316.1343998 20401433.8196852 2668906.89030861 1424732.17890167 770726.136520273 1093814.10518269 7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile 15133534.6401409 18031021.2776713 32106496.4368829 47051109.6484756 6842554.43238573 4785223.92371689 2195163.64854003 2929432.33725796 3,4,5-trihydroxy-6-methyloxan-2-yl 2-(methylamino)benzoate 1922677.06351806 2800653.1205325 3295144.42484264 1500382.00936523 1283852.81429838 1326184.71635837 2835512.22667203 996244.568659882 1-(2-methoxy-4-nitrophenyl)pyrrolidine 3370104.62798024 3668564.73022512 2023190.334 1505465.13488246 2153429.75996527 6411816.24752178 4507151.24564109 4440696.39749806 JWH 412 N-(5-hydroxypentyl) metabolite 1607279.34487452 541262.360946681 910486.664687781 31152.2218268781 110206.744892623 603391.28676141 381461.470283478 106043.992797468 Mebutamate 962589.325262272 1546237.58612813 519090.878647693 449998.897141675 1718176.10261812 2489271.76019179 1849312.4135756 2276415.97028249 3-(2-fluorophenyl)-2-[(2-fluorophenyl)imino]-1,3-thiazolan-4-one 2111388.34823882 2512469.63808496 1792329.33520115 2273722.39754896 1434831.64168964 1013157.72631217 1206613.63969861 1430661.14272727 Ethylone 3107297.70281588 5401910.54830303 6284229.53751987 3243015.63637237 4410650.32231574 4975285.96080132 25155816.0497038 2222843.18765371 1,3-Divinyl-2-imidazolidinone 872290.768344779 1099635.68920116 256004.728946824 301761.77744736 603906.292664985 968202.455995502 1865860.12296818 720703.591200317 methyl 4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate 2893140.39390931 3365308.73363294 6204416.14380567 11826039.7706166 1624768.48075671 864701.696829331 474962.030796966 704888.933088668 1-(4-bromophenyl)-2-phenylethan-1-one 1903968.30918534 1983530.77943601 1931177.79838271 2096685.15533998 1738894.59956452 73398688.7636589 1768789.87030192 1748402.37552324 4-(Dimethylamino)benzophenone 1903968.30918534 1994030.94053603 1946920.71537838 2096685.15533998 1751702.32860224 1696169.31977458 1768789.87030192 1748402.37552324 [(3R,4S)-1-Acetyl-3-{2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl}-4-piperidinyl]acetic acid 2116272.66096809 2255261.92321373 1539874.74049764 1973752.97435818 1461202.76573837 1921744.12223613 1607362.14117651 1736455.08182067 2-{2-[5-(Ethoxycarbonyl)-2-morpholinoanilino]-2-oxoethoxy}acetic acid 1411193.74441788 1676790.75120829 2283872.56210132 4865158.61610459 579941.706149993 397205.044083263 158598.892673438 257559.618154628 Skatole 3041291.34673245 3325852.93617986 2379608.5571942 2695260.52672211 2200214.72728556 2643308.4422932 2155047.46751083 2487379.6251285 Indole 3759403.83677491 3872933.71429527 2812997.53856598 3328483.99783464 2557086.36897798 3121454.49841658 2731640.5123211 2985842.03129993 NP-020401 544107.719734401 508182.004753982 788445.427286098 881385.290745542 4950713.79472566 4978235.29740611 9362468.60303316 9249709.89436673 NP-012017 795217.941072376 576370.620984258 576244.976514728 1479157.54326392 2467547.48931157 2703292.28079265 3352674.15842161 5063418.56609737 Aspartame 790489.591413222 710571.219777612 592676.062782057 221577.611161538 628513.770624709 1732135.74540598 1457716.19986101 990159.403930708 4-methylpyridine-3-sulfonic acid 3388433.50756127 2607447.25891837 2415596.40572846 1261709.34663168 1885087.51113417 6489631.07430085 6291193.41038717 5904057.81262948 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 1894963.37337366 2736007.44329507 1190616.60864993 864057.280551643 3289021.20374462 3675212.8482604 3538532.27345034 3884621.59731138 NP-008952 150592.430438286 116642.237871159 373426.680321171 568975.536316729 740508.803964265 605018.192958511 1813452.64413924 1990466.35477865 (6S)-6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one 2060490.95459072 1585220.20511688 1999873.01043126 1678083.86102407 1585470.52521461 1338179.44720797 1933122.36595035 2043983.70230444 Ranolazine 1607244.05666576 734519.616765207 1234714.75318756 383246.91847984 686589.119469569 1990282.23025912 2216726.91955231 1521196.21074104 N1-(8-quinolyl)-2,2,2-trichloroacetamide 202571.49750574 656030.098674499 486301.691521568 510495.00554531 1603083.20917687 327737.467930596 925434.248607052 421753.046003478 Dimethachlor OXA 3375705.00534041 3555235.43295927 2174491.01138762 8485218.33593436 7008383.55746861 2159421.28001869 1967069.07864327 2420897.99435269 N-cyclohexyl-6,7-dimethoxyquinazolin-4-amine 2517575.81172004 1559793.85665466 1962452.1562444 3862690.83468189 1622270.0527902 437476.627152758 249488.023683524 1168229.72821958 2-Methylglutaric acid 598619.124943955 1345822.48441862 597453.969241754 485563.049793574 4058060.72424471 764411.65887347 5845949.38763659 2598288.80425621 Adipic acid 690485.078768967 724400.280395675 146180.431696592 486129.363363091 4699597.83419049 553304.500994275 7721090.33238499 3070557.47352071 (1R,9S)-11-(Tetrahydro-2H-pyran-4-yl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 1525933.77075691 2024073.05132279 576060.323588069 1186268.21909688 2442212.22679285 1667175.92999046 1405386.61027658 2715196.87027764 [4-(2-methoxyphenyl)piperidino](phenyl)methanone 474569.571436288 511734.777291772 354583.502452649 1505535.26451808 1144681.70029042 233249.02222061 308301.266397338 390249.263437469 NP-012534 347547.742125693 607728.545833165 1649508.99802045 1894787.62882088 1515592.21855351 1290219.25050868 2443782.91371586 2969667.12850499 Propylnorapomorphine 393842.723734352 470455.240541137 349736.261794853 1463155.75532266 973760.229956166 221858.301799082 278384.958461558 388251.976315219 Heptanoate 14679402.2601512 16579288.9025564 15069971.5192668 7598955.54249795 13819561.9920023 11834335.9282776 10919323.9845789 7980264.36081082 Imazapyr 2649425.60300868 2369505.78680276 1594380.38839474 2429884.84621413 296656.053960349 1565310.2971636 448314.346696333 2066493.11147455 2-[2-(4-chlorophenyl)-2-methylhydrazono]-3-cyclopropyl-3-oxopropanenitrile 3206745.46120969 12615482.7738477 4479639.58451737 4419619.65788872 22222709.6538505 3975273.46408311 34865670.2899151 4677650.70786716 N-Acetyl-L-leucine 3344832.30287642 2563692.22507271 2913988.36171043 2158294.55360278 3560290.4453482 4187648.95549751 4709961.65330974 6254774.02432513 Ecgonine 1147660.81368227 1092223.69502708 1979212.95980465 1182473.66874653 351655.071602971 436880.874850593 558265.091026627 451404.333410089 NP-011878 175902.74246647 133768.449503715 141514.959122463 364490.651761342 863260.077232296 432494.39445508 481319.825121883 1989763.47462042 Pyroquilon 3631508.22642737 2730271.79824962 2162876.54583733 1647715.22462706 1516448.31675216 2325130.00760326 1672195.28846925 1411082.55608203 2-METHYLPROPANAL 159656904.798486 160272117.977777 146717525.166492 82559851.1723369 143378633.867618 120613099.533429 121134110.788926 89912734.5323836 N-(cyclopropylmethyl)-N'-phenylurea 1937643.59797775 1907159.6798538 1688098.68769676 861212.387701999 1696146.18059905 1539772.77548638 1457057.50525062 988077.015529349 3-(4-Chlorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one 4190645.18625106 3841619.58220174 3377792.03130962 1699795.72436321 3765545.87326667 2781734.72444739 2780913.99602639 1985504.7317138 3-[(1-benzothiophen-2-ylmethyl)amino]-1,1,1-trifluoro-2-propanol 6636457.04351351 6622866.06949037 5811804.25143256 2903717.56747044 6051853.45053475 4679185.21855833 4732251.76499957 3324964.61077161 Sulpiride 1600828.44377348 1571908.85467711 1198687.48682233 308367.548817655 1633431.83996671 921967.371966831 943425.446411928 478272.347557619 Cyclo(L-prolyl-L-valyl) 3840008.26885271 3419939.57537731 3981432.2447676 3990885.55892766 3067768.57785639 3263531.94576602 3860868.2314945 2715410.89488163 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7701337.12135332 7524414.26176097 7738258.64879721 3807379.51516327 7362075.80237429 6204843.18121353 6422531.39813863 3468528.28535243 Dimethyl cyclohexane-1,4-dicarboxylate 7000957.86884321 6733551.38181573 7719238.73206534 8566014.91414559 6123207.90001542 6450730.79989707 7069881.46263493 2715920.83495525 NP-018661 764487.664714673 505744.613220354 642584.895333044 1090979.58499081 1118028.26093845 1468138.43532942 1409561.577 1922654.09829503 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-4-isoxazolecarboxamide 7711255.09011845 7339530.46344187 6654045.39084658 4520699.414 6557253.645 6513361.67906719 5865660.93071859 5375215.68779874 4-Ethylbenzaldehyde 3248072.58601282 3321309.27063954 3211436.31439507 3522700.72818309 3186816.49832303 2612135.01888381 2848237.79579484 2598922.35401145 2-ethyl-2-(3-methoxyphenyl)cyclohexanone oxime 1428400.65670328 1400309.18298771 1552984.65012126 1433990.12450331 1167454.62467784 1353166.74880266 1314792.65215693 1495111.35468046 2-[(3S)-1-(1-Benzofuran-2-ylmethyl)-3-pyrrolidinyl]-5-(4-methylphenyl)-1,3,4-oxadiazole 2442628.82328155 2350426.39859997 1356440.29321518 2349083.37050593 1650464.92922999 1739879.23174965 908352.607565882 1758650.49252313 DOM 4793487.4055184 5543425.00692234 5428830.05402374 6904662.35904552 4124830.11703886 5065773.72538912 5019264.31192809 5675020.4223589 4-(4-methoxyphenyl)-6-pyridin-4-yl-1,3,5-triazin-2(3H)-one 3127850.10755651 3229993.68912019 2523342.95123133 2615994.28966238 2511092.61630014 2104077.70614443 2416212.6915512 1968129.58194475 (2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl (2E)-3-phenylprop-2-enoate 1189167.15804882 1199978.4029427 1031683.73790546 1015688.47922905 984056.159656484 790407.247911039 957806.343970746 765912.278185364 Homosildenafil 2106352.73146617 2142733.35952253 1526872.06661638 1253914.90517966 1649466.64731658 1138402.75887218 1625741.31677131 1081301.14048402 NCGC00380363-01!8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848735] 9104022.43684459 9156902.93271962 7711155.9928009 7214415.26591005 7058888.47060978 6501497.87150102 7050711.24663531 6006626.34087817 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 17146792.7402864 17278686.0285018 14840325.5779162 13497370.8415611 13480833.3915117 12333196.1790613 13108208.2429346 11625634.2920367 N-{(4R,7S,8aS)-4-[3-(2,3-Dihydro-1H-indol-1-yl)-3-oxopropyl]-1-oxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-(dimethylamino)benzamide 1967841.60147118 1945945.80965637 1904845.93306537 1778082.4266995 1410972.53582584 1546640.09787338 1639371.71026659 1619820.00463468 10-Hydroxydecanoic acid 2482037.0508034 1402967.91933951 1477392.14539345 2647257.83830543 3631934.76560633 5449647.73161764 4117826.07008041 6031338.22036379 4-tert-Butylphenyl glycidyl ether 2425679.48744519 2613643.81454888 2700860.86611712 3334232.81102905 2006570.29541247 2437779.12589844 2384439.36298835 2914183.31207672 N'-hydroxy-N-[2-(trifluoromethoxy)benzyl]iminoformamide 2759105.06304191 2738668.0148715 2622606.5209625 2100842.71561743 2278930.76896896 1835717.46278876 1920647.4025155 2206056.60774205 NP-009265 8373024.44685374 8676587.27534839 8140692.50735558 7464220.46495167 7071879.40065797 6257838.65327912 6811225.60338097 7023446.34555657 NP-012815 2417799.58262314 2101305.043 2083658.40842047 1845039.81779141 1880625.38366133 1585784.10320857 1566883.72919956 1680305.97614564 NP-018430 7509157.77946332 7326774.40100606 6947310.13998439 6020129.98420312 6003164.21911221 5072971.21095822 5863443.08849292 5577371.82882034 NP-015331 26381501.2574727 25298882.8847305 26521397.6940442 23128293.2673232 21333648.5407049 19726287.0869059 19867857.0467876 20886503.9598579 5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-2-methylcyclohex-5-ene-1,2,4-triol 2109245.70045013 2340737.48814984 1823478.53228383 2105795.98749279 1702164.85904114 1707740.40658725 2420128.16811767 1682618.5282497 NP-001445 1417379.65365845 2191559.70930954 1473817.75003268 1459228.64308705 2329142.56710594 1503820.92502942 1870520.46161982 2070020.24473348 fentanyl-d5 1511241.95651292 1698428.14976833 1559530.71252913 1692437.26083905 1353772.32824779 1366635.91309733 1447844.59538705 1261839.00188046 Butyryl fentanyl-d5 2335333.93405087 2459097.48996692 2441576.46371062 2767850.8597468 1758916.4790386 1948531.97476316 2355176.01968011 2050202.23890008 3-pentadecyl-4,5,6,7-tetrahydrobenzo[d]isoxazol-4-one oxime 20791495.4845239 19736226.5650577 19786102.2409867 19836914.5366922 16027240.3757797 16504053.8884647 16851522.1241195 15616898.1408267 4-OHE1-1-N3Ade 2369547.66308953 2258803.81509045 2309865.34746167 2219765.36328457 1922488.21805388 2086215.47137397 2161798.96540865 1908328.23134242 3-[(2S,5aS,8aR)-6-Benzyl-1-methyl-5-oxodecahydropyrrolo[3,2-E][1,4]diazepin-2-yl]-N-(2-thienylmethyl)propanamide 3426408.81856954 3007304.56199083 3029838.17475933 1724334.80137099 2883930.72854154 2462660.61314519 2819174.15069605 2565209.78015049 Olomoucine 5590663.85191206 5323882.83523506 5917533.95611184 5253040.26582211 4772640.32396593 4487932.9341406 4730532.55082607 4363625.6397857 Ethyl 2-[(2-morpholinoanilino)carbothioyl]hydrazine-1-carboxylate 509455.571467749 565272.98683174 598051.858998962 706301.996557185 1090615.44500814 1690702.74588224 993246.852486145 1702555.70357977 NP-012972 3365253.60823099 4359312.60832571 4452514.41882664 5645249.8936524 8176374.64980587 13667466.9148223 7788510.66150595 13203052.4413971 3-hydroxy-1,5-diphenylpentan-1-one 1674429.26099914 1876968.5907423 1395456.26342888 1679589.30657856 1379351.52280457 1227774.5322554 1333831.29531883 1103452.95074405 Diclofenac 11596533.9566412 11533280.6984833 12821401.6137102 12776722.2163392 8841695.7928005 11422614.6823947 8086808.19620384 7441747.33615018 Arachidic Acid 16258059.4760791 16087378.6353762 47331687.140127 16194745.5803667 35126338.6567501 25022833.4006972 34431048.5447533 20870516.8241617 9-Oxo-10(E),12(E)-octadecadienoic acid 28864253.4923062 16278043.8751331 21102842.5046037 17320301.0805142 6101907.45137145 14775717.3167483 9747242.56703166 11567495.6919763 (6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 3815467.05769357 3645736.04711893 4041117.11251489 3420839.9600128 3159712.13205977 2768497.9324836 3160103.67856367 2578612.38718237 NP-020418 1290083.50674477 5215823.8325448 1493398.21254833 2382200.81921607 1094783.40452578 785127.531227895 872901.316032828 948180.365950956 N-butyl-N'-[5-(tert-butyl)-1,3,4-thiadiazol-2-yl]urea 1828660.54439332 1841308.77628258 1278675.38202926 1676756.55480328 1933901.60821425 2169655.74518549 2284511.86489453 2129843.41039495 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol 5864630.30550831 3781541.30596799 3407544.24090356 5348533.94004759 1935812.36241634 1107186.19870867 1328686.08956266 1530117.74829724 (2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate 3890249.92924874 3519154.53508773 4510838.51518934 3475682.56824368 3706418.96427897 2491068.9594342 4147681.22904115 4209281.72102277 Dibutyl phthalate 6586837.82719432 6872461.67786996 2332051.18312479 7377652.09861854 5653344.32384802 4693286.06145974 4705458.18865071 5232016.79486536 NP-008442 203809359.738525 170559608.945417 166329849.019093 173991516.726984 194221387.836566 181397215.013049 194155446.170214 215215974.827115 NP-003964 22494197.4014547 23490038.2666364 20524321.2568161 20777242.4392002 19009727.8386863 19875994.4201695 20099511.0937004 17666401.2762974 N-(2,4-Difluorophenyl)-4-(dimethylamino)nicotinamide 2741935.0768901 2061045.46907307 2205397.73035861 2157998.31849621 2063028.45874018 2118316.6936579 615692.503011603 2161633.57482875 NP-002336 2194514.02300007 2386838.98991898 1698748.68021308 2154654.96178086 3264282.91825282 4742169.85141452 5708912.64168161 3967373.49191106 NP-018915 1206540.42865938 812006.108013994 717594.549433572 606026.659577418 368343.245209479 374309.207211178 497361.437217562 500323.685032179 Anandamide (AEA) 344168.294409763 229641.031541292 465110.49075206 251923.047680537 960611.598721235 789939.943412058 943790.101014906 914704.15801574 {(2R,4S,5R)-5-[1-Methyl-3-(2-naphthyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl (4-isopropylphenyl)carbamate 853891.11086075 696751.473332294 677038.431048595 643294.370370456 1078123.47031952 1029386.6712189 950769.517413677 528452.944647082 {3-[(3-{[4-(Hydroxymethyl)cyclohexyl]amino}-3-oxetanyl)methyl]-1,2-oxazol-5-yl}methanol 656062.119042001 923807.890883835 524961.574426168 626728.555608515 1087869.19248062 1543935.70002976 901434.724743417 1520400.21751621 5-Methoxy-2-[(3S)-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-1H-benzimidazole 5338705.3441619 6109934.12856547 3878482.76894811 4779129.76402643 8117016.49111759 9257687.44592404 6954391.12945762 10380964.4400225 3-(tert-butyl)-1-methyl-N-(2-oxo-3-azepanyl)-1H-pyrazole-5-carboxamide 674803.750966305 986273.843627573 469966.366513972 792862.211020897 1293186.74379122 1366553.58808766 1085006.05759569 1270368.811 N-({(2R,4S,5R)-5-[3-(4-Fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)acetamide 5639124.32661062 3476324.19010418 5688560.87468081 5067119.46706064 3887246.37028194 4823231.63853056 5624863.5664009 4974779.71217783 Terpestacin 1110546.94947377 2472598.9956288 1596932.48344894 2276443.60971748 1068920.50767216 2289757.93627239 2757266.24739513 2215483.64812552 SNH 3377938.15191026 5123999.92184493 2263877.29303613 4371638.95341405 3361563.78184297 3052483.17091506 1745849.98376719 3117636.02711158 {4-[2-(benzylideneamino)ethyl]piperazino}(4-chlorophenyl)methanone 908561.183924305 1514998.18993786 706628.957009741 1283346.66181062 1029199.68277348 883555.261543342 509045.221181064 1024166.68853301 1-(4-benzylpiperazino)-2-(pyridin-2-ylamino)propan-1-one 1100350.35956754 2109551.88108047 785520.081668535 1724201.44634292 1126639.57891876 1140471.11156967 698056.029107775 1410576.8898683 4-oxododecanedioic acid 1241203.38110167 1247221.57502594 2024543.14234964 2069093.21447999 2335859.91991223 830733.948068836 1474760.67 1502352.22111449 2-Linoleoyl glycerol 65483179.2888357 106852110.843621 42823917.168258 63862778.7491554 166444728.648082 343483314.268428 344131092.352705 264063657.656358 5-Fluoro-2-[(3S)-1-(1-methyl-4-piperidinyl)-3-pyrrolidinyl]-1H-benzimidazole 1363442.86479618 1544377.79475887 1213469.26357881 1495814.97918705 904377.437764104 1191321.14047127 907041.994314514 1098073.34542355 diethyl 1-(2,3,4,5,6-pentamethylphenyl)hydrazine-1,2-dicarboxylate 12301789.7979987 11356303.3101219 7861644.26695584 11772840.401152 7206775.0985979 9295330.72145158 7872591.17699998 7903597.52250179 3-Piperidinophenanthro[9,10-E][1,2,4]triazine 4620054.52922334 3208465.00201798 2800817.23331219 3935821.88019971 2745837.40840791 3669273.6881408 3346668.8649454 3702728.42217162 Tebuconazole 6414565.41332857 5943573.84800647 3847168.30372748 5416677.67827688 4043728.35983573 4707983.35458528 3645146.50774558 3928064.73650299 PPG n5 7473251.504 7410572.83260755 4940677.65212197 7446868.4810943 5042689.76465502 5054061.82680567 4582317.82134719 4942950.12445934 JWH 022 1875210.69061941 1533224.61397191 1107601.41997127 1458568.25445024 1295997.43631903 1326344.0456679 999982.931624508 931199.244307398 PPG n9 2139936.24895368 1781350.91549742 903422.866187564 1925946.75241168 1099846.27173642 1159435.21022602 1005381.37398171 1102204.72970099 C-8 Ceramide-1-phosphate 2297232.7908215 3914009.98162671 3049754.53342976 2826773.06192279 2382060.14263995 937640.454235095 1675920.53858693 1513663.961 3-(tert-Butyl)-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide 1707321.4573176 2290125.70311577 1337910.08189758 1468909.77402014 772848.904440176 1457386.21040707 556273.425811896 1109794.97241015 1-{4-[(3S)-3-(1-Methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}ethanone 3215232.47923965 3302188.09644184 1418082.70076113 3415557.90561582 2901335.52052185 2248870.07301647 1712187.51426738 2726123.49536521 NP-007111 893513.973591621 763674.146157389 650483.351725941 1144956.34487837 745052.431347214 682597.098254347 693747.092455985 846631.605071073 N-(1-benzylpiperidin-4-yl)-5-methylthieno[2,3-d]pyrimidin-4-amine 16053872.6791056 17625045.4166204 13943887.2498818 14681856.5982263 11332804.4319226 12775893.3716323 10177497.5821991 13231715.1496142 TQH 2915016.99283545 2916429.00787221 3037243.81667801 3103671.99911559 1696527.87389254 2254153.23478953 1670883.11148126 2334922.46908821 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0 220633.85896726 118087.6771 320607.77689119 304805.007096922 339994.826176398 443305.660092033 1202994.98574331 476743.003060901 Phenothrin 1014833.2103223 894948.212453386 561762.533071523 862771.629257038 1096932.65558224 1259317.73379934 701692.171645803 1191742.34904471 2,5-Diisothiocyanatobenzenesulfonate 519589.134602188 285617.126308631 602874.980032764 311201.758105873 834314.47345484 1325042.15662102 961847.88732062 1357031.47888326 Azaserine 11696819.7933792 10226158.1182935 10507178.1020905 7843613.14386741 6066709.47279385 6995144.85686545 5741082.18334352 6283395.86642641 Glucose ketone 10729949.5237225 12688934.3249125 9608893.69928135 10675037.2461201 7071869.45957903 8472683.10136804 7458813.39075433 7529780.20616861 LMPR0103010027 1688875.64018211 1579792.68352732 1437981.79133085 1052757.68721688 867407.102698139 1076058.98470301 900610.555568845 1001180.65508022 2,5-Dichloro-4-oxohex-2-enedioate; 41101384.0501614 27680711.1134743 45117232.8528529 21474159.1119208 29234967.3990831 32036658.5743014 24205315.6722356 34293193.370927 Radon-222; 3517070.28006262 4981950.73978816 3066589.6928609 4935875.85878075 3165173.01464389 3395397.08753227 3274773.26767659 3217187.36787623 3-(Pyridin-2-yldisulfanyl)propanoic acid 5421565.88216953 6048061.78562279 4653036.03613015 4909905.34698093 3505788.14811465 4058092.52861932 3640964.10205412 3441414.41767809 Polysulfide; (Sulfide)n; Polysulfane; 73258300.7331679 86384993.1766354 75738636.8640832 89933743.0481826 88922838.3637668 89141786.9821698 93189269.2400812 97853757.5192451 Amino (2S)-2,6-diaminohexanoate 2384897.12398904 1325424.06655499 2057244.48065088 2118926.35978659 1906564.05457159 897786.113386632 969133.955541601 2433753.29920084 Blue pigment; Nicotine blue; (E)-2,2',5,5'-Tetrahydroxy-6H,6'H-[3,3'-bipyridinylidene]-6,6'-dione; 4760047.84385046 6855422.59318526 4479558.76188359 6638676.94232172 4477654.74375616 4606889.08634726 5049110.08700581 4785770.50360291 D-Galactose 8595886.76615584 9240044.6663218 8690460.92370803 8711812.60526844 948415.551070298 921838.958693392 2102194.27871369 2520231.64905636 Dihydrorhizobitoxine; (2S)-2-Amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoate; 3391381.78382701 176378.841156036 162751.733579231 173575.007735251 197589.764301212 232093.979203803 231722.615509372 245064.213981236 Oxadiazon; 3945298.21651957 2440058.17966559 3417362.09235933 3560663.37792006 2020078.42774484 1676836.55446326 2490765.44655746 2192746.0201245 Ilaprazole sulfone 7537438.35158844 6540208.84737657 9329689.9934401 6107373.16607545 927246.190970811 1017245.21965324 743396.994826896 1369978.05650302 Phenamil 3482929.51651109 2337204.05704575 3955834.86589528 2083427.77139921 802450.00567081 1204125.05528001 566367.000731509 1418970.48160327 Visnagin 11683029.8297539 10884720.991369 8860178.45013531 9140727.38053486 6882923.25283818 7361360.5816972 7856978.52282219 7395731.76071902 1,6-Digalloyl-beta-D-glucopyranose 7189281.13427243 5988429.78960857 6979158.22292573 6717772.15899489 9278715.71908008 10487841.1038835 11004735.4756325 11590949.0431111 (2S,3S,5R)-5-(6-Aminopurin-9-yl)-2-(2H-oxet-2-yl)oxolan-3-ol 1104926.37662001 5945883.56767894 1766028.33277802 1816595.19312187 4402256.80218178 1614189.74032178 1394624.31404919 4933491.75175468 sn-Glycero-3-phosphoethanolamine; Glycerophosphoethanolamine; 44253379.353839 77085257.0910313 46650572.1709275 57061842.7168261 17771081.2467707 12469346.8360853 12633862.1823565 16566393.61 Enzalutamide 1203750.87894629 1457978.21027063 1135007.39619518 1193141.209 1402354.52121156 1981294.77468507 1770041.00999421 1908336.30432266 7,8-Dihydro-2'-deoxyguanosine 1641229.92847664 2163896.65260595 2069113.05956756 1317414.61805694 433046.943314604 860398.188077422 472643.376026563 459330.446392807 2,3-Dimercapto-1-propanol tributyrate 1171551.20065002 1024129.91599093 1522199.63218808 1037778.76943436 183652.409378691 201481.361905901 182836.691381811 217757.289579534 Oxazine 27937628.326507 29943618.8063574 26223550.5724956 30201086.5930806 23086563.5163796 24903258.5437058 20394534.9106193 23247088.1784839 Oxiracetam 17044240.2600019 21072000.4870901 14231440.2461478 16547330.1434481 16773351.1660757 21535737.3523983 17451037.4404577 25504373.0391775 5'-N-Ethylcarboxamidoadenosine 1634989.25750291 2658488.36914941 2703314.7834159 6101178.03465524 1904546.32722937 579179.709058428 377384.870353389 794471.496755472 alpha-Muramic acid 2049666.93491615 1297018.96214179 2560579.57079932 5131323.72963342 819357.482601654 613042.568773819 430141.624584807 296439.810022127 D-Methionine (S)-S-oxide 12497301.3403653 10973949.9955738 8961224.80690341 6529003.33120693 4775929.85074152 8034587.2202269 9413238.60486634 7566726.08238326 N-(2,3-Dihydroxypropyl)valine 21671660.8944828 11378239.6950359 14432083.0798917 13508772.5449901 5271172.37824108 6778945.57951087 3585440.75366705 13511992.9325341 N,N-Dimethylformamide dimethyl acetal 133972046.295068 75588224.6884575 142819845.62897 124272114.349537 107659305.44127 53519353.7110356 64580009.0708104 95358534.2539022 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 556106.119795879 2257569.1990731 929210.538347237 1668640.19638804 1889670.11648928 968449.083909212 1493919.81753672 2028871.72862508 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 11395176.7740033 7841836.15299545 13004474.2597478 11835812.7476876 25033558.0983581 12436318.3280537 15380235.9598881 24395241.8442959 O(6)-Methyl-2'-deoxyguanosine 3032802.92536216 3791585.4881171 3567003.61403101 6334304.20399125 1933588.05812441 1639344.01361066 1210936.74889432 1257769.19122145 triptolide 2267952.83244706 1501216.8191674 2036870.77758143 2215115.74888633 1115052.21025199 1997305.86913684 1541534.79934676 1244169.42518962 Glycerol 65893938.1935726 66661396.0014694 33739479.999511 56670831.7389767 68483002.1297572 74119421.4968196 46916944.8989082 79423068.4115282 2-(2-Hydroxypropan-2-ylamino)propan-2-ol 403120666.310115 262493147.726519 398185548.431775 380586286.16427 334897858.01582 186900083.767752 197056126.670437 327793943.672037 Pentanamide 17395928.2324826 12759916.7524813 20453760.0736219 18242073.7837228 15315382.3176794 9100640.66012575 9624476.37428214 15479414.7230198 C20916; Tabtoxin biosynthesis intermediate 6; 1008890.33288726 1301905.27325818 823794.941380021 757114.915995681 1035956.8434614 894421.863264692 612569.566667605 822301.253546134 [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate 840798.136094867 1154412.93446666 592627.569372827 627639.321744132 890165.299145092 881696.475170069 663660.332082454 909779.180599047 Fevipiprant 11881042.7488266 7795481.96927979 10716266.0453343 8302299.41582815 1692741.81696624 10929727.5040879 4362669.7988046 9075496.12841089 2-Aminoadipic acid 27147394.3073592 29523893.7974085 27091800.4210763 29764373.1091088 20806536.4800958 17610011.1186162 22209772.6553856 23296237.2890981 2-Hydroxyflavanone 1468417.79195504 1250277.34478692 902208.203078472 1315836.87744975 737362.717854179 1052695.27731465 461057.010700566 1183704.92638647 N-(2-Hydroxypropyl)methacrylamide 2664151.38675665 2385409.75419564 3454350.62766077 3317590.91774922 6618871.97663353 6100083.3018137 4695783.45251695 5908779.17172905 Carboxynorspermidine; 5120851.53202515 3939627.44589043 7322232.67811328 7140540.92978948 6184145.12739985 3229060.90658586 3349158.57491233 5902271.19998118 L-Alanyl-L-glutamate; 1803785.50198169 1982545.66611989 983925.279655788 691726.070510676 1562759.31608724 2273823.12867344 2283669.28618694 1929543.58903548 Thr-Leu 2696861.9558894 3411030.44145769 1737927.9442294 4911935.59043114 3328411.98411778 1589726.36034625 1299486.71760259 1834017.31057894 S-Adenosylhomocysteine 2187115.28440097 3653075.33741262 2528178.37490648 2121740.5225361 4646067.15819191 4269177.67023032 5678403.34130936 4392794.56216815 Ala-Hyp-Gly 1649984.715 1629676.23787612 1409215.02071244 1022754.81107104 961832.769401576 1129405.48870468 786246.075449737 1304628.79047853 N-(4-Methoxyphenyl)acetamide 2296166.12584004 3031350.50216132 1904567.88417563 2986013.75791072 2561349.66873986 2685745.46910573 2514534.70656142 2843987.31842853 Statine 7954551.86163755 12157684.5288902 8845979.80196582 13253553.3717778 19892147.5419307 21102685.4018043 17908293.7795688 21724058.5061818 alpha-Acetyllysine 3008975.51967839 3864905.04409878 2570338.67349652 1806411.93848761 2468343.00372132 3154776.01533567 2729397.22185321 3022984.28223976 DL-Alanyl-DL-leucine 11330666.0828632 9025122.55056987 22978800.5958034 14317960.107623 8315225.30569525 4067466.84 4677717.88575075 7329935.27523735 Formycin A 1441058.55265203 2698804.23664567 3154819.72177458 2060995.15191516 3669327.71627605 2334829.18806845 2714827.16849369 3660776.34283643 Arginylphenylalaninamide 1494025.90286958 1706805.08757261 1071109.16513506 3532347.7469093 2762087.43403748 4585197.38579211 4699442.36506778 7353783.55002023 Tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate 3122256.88377539 1366696.37665233 1998797.26975739 1823907.91946286 981396.034678046 982779.976302797 535710.594540511 1785826.34591404 (2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one 24439261.3038967 36331245.5829611 4680645.65585417 28434532.0021541 90763576.3512307 34096102.3832335 35710402.0985211 88796221.2985919 Glycyl-prolyl-glutamic acid 1000589.31495625 1006670.90972419 623458.894333165 831585.390380165 506951.492245992 650198.442001438 467221.832339033 687541.922419667 N-[(2R,3R,4S,6R)-4,6-Dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide 5571746.9328683 6717448.33150967 7587411.81789699 10662137.5832471 45198014.6028037 19820832.3644848 29749948.9075081 26748407.5347713 9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester 2049666.93491615 1959079.70362761 1427835.95360018 1108005.85910347 807249.864057133 952590.126288532 868814.370427492 1064166.41171709 Pro-leu 4064909.37389908 3740623.14574381 2948232.63376063 4710615.67746379 2051873.71658255 2559110.03577745 2119879.2982477 3700653.17713581 N-Nitramido-N-phenylnitramide 4699063.39541661 4624330.14009609 5109484.69130717 4284007.34841658 1318982.01691129 2541705.63994931 2134139.56632499 1075957.17080134 2-Amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-3H-purin-6-one 3030082.95200324 2971990.00111414 2652887.60359721 2207809.19718979 2232500.08281168 2234944.04991945 2556037.92498199 2038733.4712206 1-Ethylaziridine 146377002.775434 139050714.241438 113259316.331327 102548847.814787 88631527.6211715 125217267.362448 109719224.015295 94386263.4027435 9,10-Phenanthrenequinone 5232504.86399145 6255488.60642401 1563391.01637662 6315710.32908587 1852137.04112935 3195478.69266331 3744945.0483531 5617504.93128971 tetrahydrothiazine 21292025.0247794 25495220.4021933 16555874.9473323 19147454.8614515 13130473.3442438 15891375.3901635 23100158.5160548 17662431.953794 L-1-Aminopropan-2-ol O-phosphate; (S)-1-Aminopropan-2-yl phosphate; 8607004.983 10174395.4555136 9753847.11079261 9863460.40453219 23577323.6707639 23839043.6056983 23590079.8994094 23592146.9580882 2-Protocatechoylphloroglucinolcarboxylate; 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate; 4596484.99138493 6904842.29794933 5680841.92677217 5075418.44741106 8515416.32965404 8329160.35133719 7882226.08859873 7928545.49601675 Orotic acid 7048843.22695686 7614043.96338897 4356443.4006247 7126902.11726908 5755968.23157546 5635687.95256233 4915749.1502592 6109305.05715259 3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid 3172453.95754929 3619867.71915396 5859287.31990196 2330266.13936561 3551349.16974279 3011543.41863015 3220704.51032099 1835973.43485469 2,4,6-Trichlorophenylhydrazine 3306921.43417878 3399176.50391786 3738883.28884135 3757187.70669049 3985722.25746064 4709581.08973192 4802595.17378237 4535433.77900697 S-Succinyldihydrolipoamide; 1945545.10855975 1913154.84155283 1669194.0016988 2606891.23293858 3243008.41254532 3082797.5486126 3054019.56597917 3831994.44029509 Daidzein 910850.044680945 1026359.94749477 724636.534936204 1324622.97696055 2194073.88701739 2073960.51708013 1765535.3325025 2503547.81753538 D-gamma-Glutamyl-D-glutamic acid 1310108.40955695 1209366.3373694 1410368.17011043 1905196.26438498 2052340.66156943 1496377.545 1424376.98492741 1540867.06412482 Glycerylphosphorylcholine 5601921.13190299 10319728.7722711 7066895.05988366 7630066.06583802 2753450.82372636 2225448.28392337 1876337.92779792 2367971.48906042 Tauropine; N2-(D-1-Carboxyethyl)taurine; 2838618.68021206 4973432.66373971 1522663.99031724 3930233.32077741 7218112.06331965 3102378.74865362 2121459.11666607 5513056.94798269 2-Carboxyoxypropanoic acid 1872433.68875946 1589717.03297119 2457151.816 1365447.97481231 14789795.1536125 11779007.5119408 14891007.528517 11113380.9168663 5-epi-Valiolol 7-phosphate; 23558758.6121054 29070040.838636 19574973.0367292 19595209.337852 18898716.6447606 12383800.7376056 21205610.8533628 19753228.9450453 Ethylene carbonate 997973.019465966 871334.552386609 1643514.02742166 729783.985369017 8470011.17500001 7003254.13950949 9236652.0182554 6167233.01079246 3-Amino-5-(3-thiophenyl)-2-thiophenecarboxamide 38797195.4798634 36428105.5317964 42132226.2286135 31000227.379176 23509731.0272998 38395778.6191236 36753582.9850254 32602619.0858308 Shikimic acid 17609550.7120852 20788968.9670791 22811973.6801025 37214314.1148276 13815681.0453047 9721976.83552303 15003784.037742 12497155.3153929 5-epi-Valiolone 7-phosphate; 9988478.90478659 9259607.6621701 9359508.20228026 8885651.94594134 7486257.8231779 8820796.3204354 8223136.42272435 9349576.79631377 D-Arabitol 3926805.16693937 5802724.31388772 4166483.45436291 6225978.84647754 4476850.84783515 3735651.24808241 2861238.90757094 4600761.84832316 Doxefazepam; 3091978.90818121 4447524.15328273 3903979.96540051 4053735.28396061 7785951.41438185 4766369.39597893 4856272.74950283 7745609.9532738 tetrahydroxybutylimidazole 711702.778236443 860975.928806253 871647.045991305 618653.429074054 1106362.51423599 1842965.66062075 1724612.04218803 2476535.35919854 9-(Formyloxymethyl)-9H-fluorene-2-sulfonic acid 688141.086280123 762269.572415504 302016.350206723 948461.071684814 2165521.50839811 1561673.59296541 798049.089966247 2239828.67231601 5-Hydroxyisourate; 4392830.69371748 3904458.86888497 6683689.0787075 5215318.01859755 1978644.50398549 3288986.08252808 3283052.75060546 2921243.66953473 (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 4367439.54995038 3905040.00921039 4762954.27985073 4415058.88013089 2403428.96793412 3313566.87895092 3112245.1955316 3515564.66398791 Pirbuterol 5927535.3501684 6447800.94566645 363139.786449415 4406725.834 3858359.6866114 4895115.17344846 3486648.28302999 5355711.03482672 O-Succinyl-L-homoserine 1093514.97981939 1738490.73294893 46024.0691601119 1278640.0799415 1535272.87845286 453941.888304315 154001.222756718 1102111.27372665 gamma-Aminobutyric acid glutamate 1609238.76746541 2407103.86519612 541443.30242129 2411809.2660868 3386059.30469557 1081748.598 192777.711347859 2570844.74124257 Hydroxymethylphosphonate; P-(Hydroxymethyl)-phosphonic acid; 19956900.0698116 7756795.41685878 28430114.7937449 31575701.4993543 34638716.6983547 32411558.6682522 32396098.363401 41177999.4017859 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 3311822.35782872 5530783.96869192 3429809.83076606 8501657.30006764 443826.522713218 174702.87859145 104075.267765395 341872.62946018 2-Phosphonopropionic acid 9229610.16628191 12098613.1174871 9470376.18036058 8133517.7992475 2874441.42243761 3035022.76908261 2812034.28682229 3153033.81289164 Pinacidil pyridine N-oxide 4291423.31937391 5235439.51899488 4469722.40267016 4566053.28874888 65378191.5951537 54283146.6361041 50437994.1090989 60067865.182079 Butethal 3856086.12096352 5523849.25289683 269623.343450685 1351328.20424782 973094.487148778 948016.995596842 311092.076291378 3890027.69300376 2-Methylthiazolidine-4-carboxylic acid 6188695.58711394 5162346.90974672 18060566.4573496 7654375.30938985 8622705.72937025 12468434.8408771 17051822.217766 5127322.76429661 2-Amino-6-methyl-2,3,6,7-tetrahydro-1H-pteridin-4-one 1038901.08586485 609610.2604 4750794.21974349 1729154.39652249 1876232.80080214 1537288.05826315 3010362.80970416 584657.595446258 2-S-Glutathionyl acetate; S-(Carboxymethyl)glutathione; 123543.83323975 28059.408333192 227918.430620982 263410.773896731 2108409.32330559 398815.824326837 1286293.67410784 389742.966569284 2-Hydroxyisovalerylcarnitine 5335002.70740038 6265037.47746492 4160353.93637955 7076639.23272437 67604147.1236301 67314185.6361783 61996766.8621923 76113489.3936915 2,6-Diamino-7-hydroxy-azelaic acid; 2144776.96910167 1794354.70294551 298210.831601181 992218.406516482 1487857.85362876 1645311.27012009 141166.077929239 2582727.13272698 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine; 478299.480392405 790317.044143228 807257.672736586 185050.452811768 7622552.15066727 4474475.00932019 6022459.58880224 1051178.91913081 Benzofuran; 15993554.6564976 13249827.4286936 28675338.7303416 17654631.9784539 17753048.3284481 22279699.8724076 29217730.1961379 10706830.7598869 Aconitic acid 1192709.24150498 1350982.14566569 2450720.84470052 3039999.37049953 5099538.7629872 14089756.1434936 10778369.7652933 15140664.940763 alpha-Ketoglutarate cyanohydrin 3508165.90733286 1336108.13602836 2407477.51441766 2871481.46405067 3890329.70490886 12747904.8113496 9636247.55929643 13501215.5608402 cis-Aconitic anhydride 1912336.24466248 1754860.09142351 3302607.94252833 3640668.61224849 6247502.59483001 16714203.796024 12459175.9236205 17713733.4209142 pyroglutamyl-histidyl-glycine 1036237.65864355 974419.156101098 849479.85012518 1060881.92845261 1506600.03935541 6411051.55831132 1637369.46807263 5967357.65877034 Methylendiglyoxal 6084645.5007767 4643638.50832999 3304990.44700813 6005285.0712451 8639993.1952404 22017044.5769604 17100577.6930467 20896993.1229886 Fluroxene 537305.881297443 1247355.46826819 407003.81704686 627277.663559571 6276452.15776157 3951772.7404947 2111063.29896377 3553628.27284631 Propaphos 339127.916451085 462341.913275915 1190608.47295355 1057805.96091569 948169.611570628 1291518.53170947 880317.862508862 3722976.29205892 9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione; 248646.884580697 668868.598376838 228492.108263052 1322766.61301528 8070576.02433678 801678.527065189 884659.819717319 9002441.52471928 S-(1,2-Dicarboxyethyl)glutathione 269915.267184625 326582.368669515 248036.521975341 214985.135195193 14614739.9856773 1080826.42916462 1778326.93570882 2340913.43051606 Kinetin 12500093.5678545 3596041.96947865 10581095.5894332 80124.6707131712 267968.252603057 9466932.80810264 6447060.28378763 234786.164611598 Dihomo-gamma-linolenoylethanolamide 6459153.59166558 4894808.64778158 5450310.46657647 7309370.9399774 5709320.57874016 4997258.08368001 3766332.42383166 5686026.21249254 Ethyl icosa-6,9,12,15-tetraenoate 6459153.59166558 4894808.64778158 5450310.46657647 7309370.9399774 5709320.57874016 4997258.08368001 3766332.42383166 5686026.21249254 DG(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)/0:0) 4902249.76628667 2447178.60148876 1623349.35928268 198664.109741685 288445.045373031 3193566.02312678 319736.295971477 2441978.47288781 TRISPHENOL 1442090.12098904 1504670.7336336 1140241.4945668 1885776.00439421 1454911.63485297 1267338.88624601 1380786.45000732 1675168.62048063 Selachyl alcohol 689377.314618146 538346.289134229 1831958.7940668 1605826.60901396 6287373.73479035 2539506.67877116 3842808.14790885 1609814.15138235 (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide 1045359.54770459 997525.006243983 1613374.1462354 988791.437976573 1186812.2174888 658630.79191072 1022934.70758448 885306.21278911 Icosa-2,6-dienoic acid 754242.727710227 884636.507192358 1048132.60059586 935588.842348451 1661908.52259802 1234142.37827927 1503900.98202519 1494423.75429073 9,10,13-TriHOME 1086826.61248694 1035428.66264326 1274130.90299611 1075107.90830898 1400813.52527311 1422073.44105644 1588009.67836517 1745673.8390277 N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 1830563.57342605 4517476.37175157 5008219.41808987 4880151.1107934 5861157.89554805 5964936.9960941 6692611.44181076 6878267.24220716 Docosatetraenylethanolamide 765277.275027356 707476.125901518 1004040.22801837 750080.865250979 660650.751943777 785193.482429349 980012.202957506 810449.199140631 13-(3,4-dimethyl-5-propylfuran-2-yl)-tridecanoic acid 325983.728182708 577434.776053979 880496.991215312 713739.803929147 1249647.21127886 957212.204230705 1040963.84269703 898527.629749638 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 712168.636669322 687140.172139583 928226.64495612 801177.738721665 620246.955555224 721864.395528664 942304.320241342 737565.787523931 (2-Acetyloxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate 161006.32710237 182261.42415125 739895.77673124 261403.873078142 940249.670556264 522963.927109468 579995.201668985 300955.375865692 Flugestone 1985759.82072595 2545030.15218187 4457570.5430328 2450933.26984401 4117191.48361832 4132265.24829581 4545380.42765267 3306745.44166003 Pachymic acid 38819.6880881775 38326.2284360088 199893.267405707 40541.5777965222 301227.657842199 638299.148894701 1566300.87082849 209503.506048257 1-Hydroxyvitamin D5 280363.41016583 91169.8892007146 7888002.02180491 194524.741507055 7048675.78032138 2801939.70840872 7787921.19581807 1216060.36359525 (1R,3S,5E)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxy-5-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 183709.300012407 46707.9577589104 5509714.3792709 113335.313833896 5030386.33113464 1857282.48484537 5446720.14903499 896663.630873054 Helilupolone 13066468.4945334 758360.067231159 36105087.6933306 7872953.3774229 9806413.20520364 28332682.4560863 5044209.76110995 604937.796652458 1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 309291.940045187 98382.2079934611 1635718.86566825 261990.80240739 929209.611825892 1006826.63862157 1907121.44584549 452102.660205196 PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) 433853.891947107 316887.896077291 4813788.81478105 595153.230957994 3327581.12556961 3123359.96895192 4560742.4018084 1139142.08513377 PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1443633.09034001 271125.09505427 4382808.86726603 1124516.37112707 1733750.52533834 1293577.34920141 1804956.60530691 962527.803201797 PC(14:1(9Z)/18:1(9Z)) 1674103.40279085 457162.646443688 7660110.30267902 1407633.61933868 2840897.89334065 2551242.97145581 3602290.82868519 1068614.73484642 PE(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1869518.96606311 814524.60080187 7956103.09274969 1894085.03022245 4601918.59888669 3477789.01487693 4502121.16581049 2184603.79343425 PC(20:3(8Z,11Z,14Z)/14:0) 5343402.38981097 999833.979034865 20533892.3089407 3189302.89510583 7290947.84371619 5761332.8018939 9273112.53525326 4020390.97114942 Tulathromycin A 3144840.43117888 888120.429589873 13679883.5220301 1887461.57411807 10686898.1294843 8673159.31278615 13894856.2188835 4949842.83990656 PE(20:2(11Z,14Z)/14:1(9Z)) 1633832.49092377 371326.06165919 3239222.45120872 873828.095364026 1278179.19443368 1441086.61606188 1856637.39523224 845735.212943257 Dilinoleoylphosphatidylcholine 16055336.0121285 7491229.24434439 70312675.7482099 13420051.8976463 58844045.8189685 54397723.202353 69236926.0046584 26938831.3540593 PE(P-16:0/20:4(6E,8Z,11Z,14Z)(5OH[S])) 1298511.09669003 627212.062010039 4869444.11298958 1090462.5071706 4978345.94011362 4651101.14670754 5512867.23474141 2533051.81940156 LMGP02080002 237914.988381898 124945.716912708 1799079.05697134 252373.553816009 590961.503671355 491286.880335792 726399.484094628 182174.291886604 PC(15:0/15:0) 821392.302429792 146499.278625459 3313821.74655775 749299.560869419 804465.213256272 640967.596535036 917836.689703532 285563.943913392 PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)) 6403563.2733917 1916527.04913764 29741314.663954 5862375.48653838 12762524.9296603 11056591.805797 14354022.5150579 6349638.40348424 PE(P-16:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH)) 6491068.41380729 2955028.28412712 17673884.4403304 4843997.94501852 8290803.5093273 8552971.1909638 10532030.0969082 6626689.81846823 PC(18:1(9Z)/14:0) 5032996.87555259 788042.057949742 14202089.7063239 3796904.7978954 5380300.059 4108704.766 5886634.20862299 1860961.8160674 PE(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 5272926.76078937 2546776.56160661 19710410.5256629 4747282.12399839 11175059.4373934 9366966.16533918 11898763.5467926 5823056.84343518 PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 1896447.80376288 598857.936958524 5833611.64714788 1571421.04945598 3622529.65594847 2778560.32475618 3983053.88998748 2243542.01449758 (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene 1867634.7732545 398367.169622401 6217086.80740868 1700107.44082452 7790360.56562644 5742927.13192996 9804379.78717229 3606417.30559805 Soybean lecithin 45187679.7755687 22487542.0208206 132272298.80717 46593965.6418943 105570721.544218 101391961.6 118223232.765514 61157722.6104753 PE(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)) 2349365.53246994 1076932.52703221 4885533.92895254 1579242.08402123 3831424.09925762 3314101.86850985 3708838.57972601 2268565.83266632 PC(16:0p/22:6) 478626.902727159 273484.760866398 2039189.44511214 569510.952366694 550641.98976681 635479.295221606 678639.964792064 285942.432487237 PE(16:0(9Cp)/16:0(9Cp)) 1910408.94799607 925558.647824805 4763454.95023451 1713128.59575013 3815071.1075932 3654257.47095441 4348784.42277051 2511353.3869752 PC(16:0/20:3(8Z,11Z,14Z)) 22302817.1872022 7008399.56082078 77042477.6919319 16164824.7582527 41150613.6895596 45235987.4444783 49859153.3891057 26098080.4705601 PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 2537225.68171889 1338844.8447059 10359824.2087551 2817141.53060629 3846462.43799894 2958821.38431267 4184920.05209649 2142349.12406411 PE(16:0/20:3(8Z,11Z,14Z)) 3667442.68656337 2083119.97266821 12885319.3691193 3355199.30978805 8776903.88886907 8022020.01311158 10804449.6409357 5097464.8053573 LMGP02080003 834196.10754318 410701.827182597 4065020.65891933 855866.277707049 1369123.35303586 1073603.30719524 1596121.77981847 709374.523828975 PC(O-16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 762558.383523821 217420.537574117 4458417.31170636 507163.322703494 1746886.44800869 1688338.12743319 2133902.33468197 639527.241138613 DG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/0:0)[iso2] 1580860.17765424 281518.618652807 2534719.36220241 855992.519625474 1065865.57960981 2150542.65798944 2359249.68181466 1359695.37573958 PE(P-16:0/20:4(5Z,8Z,11Z,14Z)) 2430892.98843192 910637.898701386 8474023.57395166 1888211.92804087 4380099.24675746 2913248.23410303 4468847.92401273 1731416.90400974 DG(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)[iso2] 2418010.19814071 422624.685199933 6612320.26781052 1523988.50609193 3386654.17213207 4353618.64778605 5597493.81908295 2101834.70476815 PC(O-16:1(9Z)/18:2(9Z,12Z)) 761981.804785457 233755.605125284 5160704.67369896 552754.928852705 1944659.86999599 2218745.55228213 2551575.44287346 609801.91343268 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 173347.274295629 58120.0644515928 1965384.52306169 84930.5295492873 1680028.75568296 1206319.71631261 1578881.46877801 577518.135932499 PE(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 938695.797417589 371395.888897933 3922333.01855226 779543.627094631 1741108.28945618 1321444.80660753 985430.483811661 883244.938935203 PE(22:4(7Z,10Z,13Z,16Z)/18:1(9Z)) 68602.5823628887 10594.7371022753 1729693.82930151 70643.3856181381 1842575.42050314 1031920.97972061 1596615.16636796 326313.10293875 PC(18:2(9Z,12Z)/17:0) 519530.151368006 192806.68905675 5561223.97789168 550399.786017269 4765119.78208383 3505033.5399724 5363144.26046215 1495850.22 PE(P-16:0/18:2(9Z,12Z)) 580958.314609346 282672.188543088 2857206.30126376 543601.738884948 1004869.17568313 1122309.12940139 1175089.57827818 503835.095871922 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 2613280.13729535 897014.98723169 15942043.3425038 2898498.61216083 16720992.0281459 11431853.3397223 14610535.1407964 5690438.32064724 PC(P-18:1(9Z)/16:0) 247186.765183986 98051.02889 2850415.18887754 189706.964081119 3240014.97119625 2106895.28961391 3396374.17017298 1010033.41170881 DG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)[iso2] 4118607.47983716 1584886.01466499 6964195.73264503 3033911.85437668 2065518.67410096 5884438.83521041 5285953.899 4879597.39251034 SM(d18:0/18:1(9Z)) 300913.571396802 48515.2431654107 1980560.02805149 255817.781767706 1064691.51714018 625239.173934946 1292626.05346272 279215.196105276 PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 4220013.41230824 2402921.02160632 18263124.9738189 4778734.95402043 11193634.2455105 7715413.41813271 11413180.0369488 4744150.6221375 PC(18:0/16:1(9Z)) 15650618.9080394 4541157.06852724 57755841.0459921 15831083.5122707 31175690.9346357 24430099.3126639 34332590.5644693 11918094.297041 PC(18:1(11Z)/20:3(5Z,8Z,11Z)) 5507988.09281915 1803092.06651193 20653682.1495209 3861649.41327572 27070702.5925964 16216484.407595 25454100.4546834 9809161.37868261 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine; 3984213.45842659 2237108.51693369 12330848.8940789 3143400.34540298 10243804.1780445 7028812.84720096 9274516.94659751 4639360.78803713 PC(22:2(13Z,16Z)/14:0) 32411268.8524926 17600379.8204868 131753813.365352 32820221.7632648 155720773.29687 125009956.598884 170864016.322964 71910724.2218445 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine 1678434.96823985 1020106.90179522 6839555.84963815 1703974.2492036 8776463.80120842 6118120.06381767 9691844.88109644 4185703.09376441 PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 627994.309917759 348968.230299408 3923527.57982647 804010.812264975 1344870.92757285 1069963.70724075 1491680.83827159 504707.977660635 PC(22:2(13Z,16Z)/16:1(9Z)) 1684419.6110645 371375.987309428 8298185.1316958 1265233.55684642 7184653.3070625 5167387.97607171 8216370.80215419 2383755.33386058 NCGC00178646-02!2,4-dihydroxyheptadecyl acetate [IIN-based: Match] 661492.922462891 449869.53406382 3631586.46862361 819760.893714109 1357353.69458869 1867323.05375134 2894509.74201532 1327107.86026124 DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0) 5563539.54646329 1355741.56782042 22857494.8103808 3855269.56269381 10200785.5188772 13507360.0464678 16957511.0008996 6497627.18427687 PE(P-20:0/18:4(6Z,9Z,12Z,15Z)) 576485.178134377 194840.315630698 2993015.81766152 408374.828477121 1165782.85410649 709588.74378584 1221276.85634683 377809.180893927 DG(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 6202541.15057779 1881238.28918916 35273396.1537993 3989638.60158073 19089597.5813966 21872259.3319289 30466226.7845954 11533015.567255 DG(22:2(13Z,16Z)/14:1(9Z)/0:0) 6202541.15057779 1881238.28918916 35273396.1537993 3989638.60158073 15481673.5621372 21872259.3319289 30466226.7845954 11533015.567255 PC(20:0/16:1(9Z)) 1422322.04649164 512559.660627002 8678707.09508814 1663974.27321288 4912162.311 3099302.92483165 5343528.7275962 1324340.63790048 N-(4-Aminobenzoyl)-L-glutamic acid 1899675.67534219 1656908.96868562 1659446.00562462 1767038.3784534 2277890.97218555 2622123.18045709 2500953.5237269 2190291.3461562 Citrinin 1443701.3373156 1900448.14961149 699671.939573399 3041912.63183023 2795805.34915965 1008836.32127709 731424.631055881 809206.01648784 S-(2-Carboxyethyl)-L-cysteine 686504.573594308 1356508.52881254 327468.907060638 418182.727170041 1585998.76548167 761628.782464389 2123629.07279036 747715.930401749 Dihydromacarpine; 13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine; 524112.24060728 222045.082262102 591164.102394148 525946.033568585 1285002.39068176 1380316.53340428 2000240.34793646 2246101.98020488 N-[(2R)-6,7-Dihydroxy-3-oxo-1-sulfanylheptan-2-yl]acetamide 674649.595907422 1020735.98556329 541902.317363824 2537416.70589132 1761569.86678385 480269.680524665 502216.632675607 639540.850313867 Glutaric acid 259009.532933424 270733.521458622 296919.321651077 501985.53479934 2023912.42673566 927409.87665768 1082003.82275247 930844.043190471 Lotaustralin 3085534.22552996 2459643.3799069 2222163.01290318 2553035.44629917 5109301.80932467 4226265.48274956 3591004.41422372 5333471.98804585 gamma-Glutamylleucine 977037.527779748 2162994.69705661 1490130.57487051 422022.925144386 1556817.54836897 3678254.94252108 3325439.97110552 941177.792158765 2,4-Diacetamido-2,4,6-trideoxy-D-mannopyranose; 2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose; 66420966.4864096 25754049.91 63701039.5327307 959102.123744608 2878080.44254775 64879297.3460386 46091962.7063582 3320428.21524301 Celgosivir 527465.041151637 644795.981901504 1678593.32177667 1390334.21303541 1208329.13478407 1518666.0423275 2411282.36799938 1599255.5415684 Geraniol 18805063.8412239 19457171.1522997 20833889.2117575 20085569.4203222 16790130.4812582 13324002.4219326 15936108.0951516 16771959.9999583 Leu-Gly-Pro; 2672300.03312228 3014750.30946317 1353051.56935773 1986937.51772255 2889665.06606289 2804933.79395114 2366636.83460472 2822833.6704456 22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid 681453.774054592 738185.988344208 346312.063645611 243328.170081088 272250.608773611 1149782.66544847 1653352.75703492 643679.311976005 Succinic anhydride; Dihydro-2,5-furandione; 319538.905584117 299848.174941223 142065.800128317 353053.580112882 2964782.36361267 499489.741313821 4512100.2397577 1856533.58147577 Tenax GC 140767.815202812 78729.4749071982 12137.2481801672 31529.9210936186 94344.0870003906 570413.721651694 30240.950965501 1050282.7157747 Adenine 6448831.40290078 7293922.65236666 6593936.6264984 3138753.38883447 6122863.93999533 4977329.73102532 4748076.97245853 3377515.3656042 3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid 14329.9770359109 14376.781495588 1097228.09130947 13028.6426625492 22390.0376180618 19190.0794185512 1128778.25349875 26880.8765225611 Leucyl-leucine 1730527.56287184 2063504.72977836 883718.979110149 768967.328358139 2232354.83591962 2907931.58978254 2767391.61936302 2939673.58917552 Marimastat 253986.87876455 837113.772914717 73314.494008398 131196.64419113 565415.44681752 1128230.28814644 702757.066562745 901808.484908593 Mecadox 239136.248766764 1284086.21566769 433704.143279732 453082.412519962 2406734.33099313 390596.482896919 3739993.0249323 337970.426760543 Chrysanthemic Acid 3631775.1938798 4071381.99639176 3758433.16029733 4505086.0505255 3310076.13504651 3241160.42857389 4012100.77759578 3904703.54403299 Cyclooctyne 339314528.399703 335628528.67844 306842476.651147 157812824.384178 306890692.039165 257629813.919759 249808893.783594 179751564.143199 Metoxuron 10055710.8452124 9955430.12839293 9118826.63714837 4770437.5572108 9215901.43785846 7625998.37454529 7691955.61399801 5220122.38856869 Leucine butyl ester 1020808.51870874 827196.244863698 1027903.31198722 882202.614131471 821523.459178933 1041055.4539577 882656.000638827 2415040.06139158 Pentahomomethionine; L-Pentahomomethionine; 1081963.89207031 1000232.81699632 1279761.29834295 1375152.68367145 7096909.52159107 10932976.4746914 8496539.77008751 7608644.08707427 beta-Methylstyrene 15485108.1795491 15623325.2428549 17970458.9004299 17999858.2577217 13416837.4105571 13650858.5465293 16463683.1810119 13464762.7372737 N-(9-oxodecyl)acetamide 3654547.42272439 3696537.3559203 3754659.93828044 3945287.9695858 3000001.20145347 3572556.10028338 3420681.75831789 3662985.07862755 Benzoyl L-arginine methyl ester 571484.643929339 491580.808630489 1715225.11666311 109830.976851645 143487.393907209 395318.608725162 729061.746197173 334984.778786316 tetramethylmelamine 51274451.8048309 51337638.7306641 46444604.1071611 25461689.5495334 45830417.6219748 40611291.733881 38780635.9096493 31252600.8813637 Menotrophin 2571970.42927881 2658927.20377927 2536809.89602374 1272550.75383576 2355484.60250516 2001259.30160365 2001216.6588655 1532450.9464827 Ethylbenzene 7722895.55595247 8376788.32701836 8662266.80522177 8567717.80745844 7175681.28619885 7243279.27667865 7941694.54524709 6903422.45764478 1,2-Diphenylethane 1193652.84287374 1088671.05859393 1305041.84894284 1246618.19864538 1038157.76630203 989786.13724063 1121583.78106394 943713.321093753 Styrene 16636244.1161709 17003994.8563692 14730369.4586645 13568313.0427252 12531720.4041569 11978606.718642 12990311.1917358 11163252.6614688 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0 1685158.70386963 1585362.35039427 1540008.56224439 1373985.70263601 1225790.48797148 1159401.25327111 1258179.69029562 1212156.68864821 Tropolone A 28642869.3699863 27955622.8131071 26202373.548479 23844546.8062428 21539402.5086003 21230367.8965961 21556611.4611781 21183047.3010898 tetradec-5-ynoic acid 8478342.84434199 8424864.34920219 8301414.82395484 9094932.23655764 6664271.21446335 7891846.8232976 7822848.91754467 8229379.93122897 (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione 25105.8166447223 20014.8124008253 27784.192549411 1316143.41848288 12642.0949802659 13966.3997454471 14374.8561938831 13762.6004786595 Delmopinol 8418675.04192699 8159599.67882861 15937780.9807851 7529112.89543978 10068908.2787016 10331120.2584624 11004091.4144839 8142334.03926587 Tutin; 1330811.80748396 1404724.61665171 1340958.06469237 1231137.50186961 1143605.86521069 1068603.83937394 1174624.6331536 1166719.28301755 andrastin A 2100852.03947808 2240766.08942939 2140355.5994254 1933531.25122431 1949746.4672229 2083012.1812524 2151756.57268089 1916881.48848235 Gemcabene 350873.343950116 310601.251164744 555974.278487171 451386.602708216 2227468.6187277 2660479.58631904 2129699.31283798 2038175.23217461 (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 512621.982897016 426036.524553819 529702.905389396 527112.862696391 918602.290744146 1273434.86215523 1033562.86848563 1251453.73456682 Chamuvaritin 1505880.5236672 1554520.36706341 2022251.30935033 1123141.1034167 1392821.86710965 1288104.76131337 1261439.71536613 1049461.96958374 SPI_270.2429_14.9 3196779.12920623 3398183.2188232 3304985.72919348 3138120.55551577 2487820.66821849 3110477.55473697 3147214.53179387 3521634.06567023 icos-19-ene-1,2,4-triol 1818594.08104787 1943800.82182074 3457734.44158833 1825675.4053673 2757211.06755617 2210486.13491375 2939026.70372881 2384115.98829385 4-Hydroxypropranolol glucuronide 2919434.80370411 2993444.83135515 2714983.30634491 3138557.19139327 2574460.92006676 2335215.46833229 2373372.1461417 2498024.49415058 NCGC00169031-03![6-(2-formamido-3-methylbutanoyl)oxy-2,3,4,5-tetrahydroxyhexyl] 2-formamido-3-methylbutanoate [IIN-based on: CCMSLIB00000845461] 1107039.787 1294755.94330533 1267159.19099996 1145618.16451499 1035830.53322309 1017150.82806084 1066617.24093026 1137490.72459957 Ricolinostat 6561486.74726614 6369115.66357468 6567562.08646251 7285662.38090128 5579979.91625824 5422693.2178223 6056627.4718527 5480605.33882837 4-Hydroxyvalsartan 6561486.74726614 6369115.66357468 6567562.08646251 7285662.38090128 5579979.91625824 5422693.2178223 6056627.4718527 5480605.33882837 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid 8753272.5132977 9067641.97864756 8415904.2843359 9385367.21272932 6863257.62399713 7263786.46213569 8016733.15349572 7426985.8944862 N-(8-Amino-1-carboxyoctyl)-alanyl-proline 5586407.28344185 5727064.94942528 5672387.4921303 6502293.4245727 4696412.08853436 4872307.50255367 5898088.05608092 4980321.95093124 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 3426408.81856954 3007304.56199083 3029838.17475933 3316061.29335269 2883930.72854154 2462660.61314519 2819174.15069605 2565209.78015049 NCGC00381146-01!2-[5-[2-[2-[5-(2-oxopropyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid [IIN-based on: CCMSLIB00000845801] 4087144.69962186 23470953.8243374 5679434.82722566 4945279.01244373 14540918.5617129 6146221.79356089 3658112.5074081 15461504.9979911 9(S)-HOTrE 2521864.31685336 7831442.36805642 7473420.81000653 5486713.5309969 6023997.6439059 4591472.09410641 786118.550632149 3350710.46222212 Octyl 4-methoxycinnamic acid 5597634.63134623 6648593.51699084 5200525.11199204 5554440.34084973 6444911.05288915 5922521.37539946 6530729.30748723 5364793.71426445 Ulinastatin 3302131.13794303 3550680.94734708 3895470.93584715 3468052.24847249 3374591.14665089 3165004.41087651 3280289.04345229 2892950.0782393 Tremetone 3302131.13794303 3550680.94734708 3895470.93584715 3468052.24847249 3374591.14665089 3165004.41087651 3280289.04345229 2892950.0782393 9Z,13-Tetradecadien-11-ynal 572353.577965178 691542.879691032 626079.088733585 785686.290865538 1287052.17140502 1801748.14608678 972677.791553775 1714241.25717217 3-Hydroxyhexadecanoylcarnitine 747958.11225954 350208.713787033 708572.670873348 1044022.34483606 1101829.94457086 2079837.17720396 1025482.66107762 3281747.70879251 Hexadecenoylcarnitine 1236571.21330718 768176.15543632 1110337.46821132 1431045.72776631 895200.499060477 1732181.53777636 2260154.45947833 1686432.05218273 Aldicarb 18628629.1290019 21069122.7594102 14862031.1894911 17720368.043267 15755506.5478574 13283316.0568068 14497419.0236972 11959827.2116621 Dihydroalprenolol 897028.295423497 1066617.68268172 1108956.78147747 1262438.50933319 806816.093484261 936887.605007511 933306.516813013 1182161.6151908 Alpha-linolenyl carnitine 517591.987691504 527819.000003717 652778.50778895 710158.81753018 2089160.62807362 1546948.86582945 817043.570526991 1995315.66824027 Hecogenin 1942684.57853763 2020545.65617971 2993544.39169665 2122618.10835321 2839329.27399342 5059455.18856596 6364584.93397969 3886455.64379766 hydroxyoctadecenoylcarnitine 7234084.31272512 9621556.57229132 12648941.317819 10418362.4058416 13676851.9966019 25165294.4440703 32780692.8505531 18023673.2244814 5-[1,2,4a-trimethyl-5-(3-methylbutanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid 7234084.31272512 9621556.57229132 12648941.317819 10418362.4058416 13676851.9966019 25165294.4440703 32780692.8505531 18023673.2244814 6-Hydroxyoctadeca-7,9-diynoic acid 1205649.96452926 1408460.94157569 1791497.23681649 382566.44950017 148731.923662784 654388.922781424 913000.763309097 535446.091543487 19-Norandrosterone 9485531.62565116 9769564.34388078 10746810.4236262 8903825.03381466 3290033.4102914 5039664.96107569 3749968.83835964 2611778.67751185 211A Decahydroquinoline cis 10115317.8106513 10547645.0895449 9349039.83147268 11161907.243672 8327335.41824564 9039275.838 9612974.21023904 9232593.71056587 Arachidoyl Ethanolamide 2936409.85145064 2811020.01065334 8856963.56374314 3034081.09858813 7013733.09769078 4627525.49644604 6278695.88932859 3651930.42541363 N-(3-oxo-hexadecanoyl)-homoserine lactone 620188.207749787 197481.949877132 1985090.29992366 95819.4632886551 23770.1589862911 168817.618763297 174731.006872224 64272.3577988148 Dodecanamide 92948595.7886009 99130335.4233903 83176580.5163281 116495482.429237 88602788.5716028 81605554.9605024 95913485.594034 86223504.1072275 (E,E)-2,4-Decadienoic isobutylamide 1948410.68478001 2181808.82008885 1867182.73183614 2301917.6178067 1872639.56727206 1543263.36979736 2042733.52631721 1824385.19158929 13-keto myristic acid 3819321.47650566 2816116.03943538 3137438.04755563 5645873.60675403 8131024.97902892 11322192.6485924 6895369.99977634 12029534.2992127 3-Octadec-9-enoyloxy-4-(trimethylazaniumyl)butanoate 5531201.13176611 4609361.00191035 11693448.0257971 6501907.94805905 6470066.62804171 10590176.8580828 16590421.5706068 9030788.70063688 9-hydroxy-10,12-octadecadienoic acid 1047803.97224758 1068856.81515635 1593506.50954116 1044752.0047003 268427.94954473 636970.760676979 425763.958424864 414757.024330857 12-Hydroxy-12-octadecanoylcarnitine 219165.366770632 334461.591607273 682864.356008879 217661.476204343 932407.46725155 2312991.07881863 2098163.11362222 1450964.52043488 2,3-Dihydroxypropyl dodecanoate 1521305.1769671 8843057.82888992 10038186.5874132 7482233.17218865 5584193.999 8628969.50189594 5955436.3282833 4234766.91426825 (3E,5S,7R,8R,11E,13S,15R,16R)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione 886310.104545388 1253364.354 858061.333734797 1138540.61045106 357378.067185326 335457.715374035 314442.461393049 299593.233269994 3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid 1444165.47283779 1528632.92037231 1790432.32230819 1329667.16999742 520908.491735128 741531.603538338 754362.385182411 681850.177524129 Palmatine; 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium; 379602.778083161 429966.372241813 473842.379993111 535487.560933049 600113.676805599 1071799.4381757 653710.311644876 1062907.66362113 Xestoaminol B 14507476.2502508 14138864.1377755 13476180.1112691 15986251.2036075 11831798.0174339 12676258.9242491 13284193.1155607 13690095.7560804 8E,10Z-Tetradecadienal 14507476.2502508 14138864.1377755 13476180.1112691 15986251.2036075 11831798.0174339 12676258.9242491 2955886.55806802 13690095.7560804 Butyl methacrylate 3040398.97525176 1706264.89006719 2175513.44433134 1948365.28915582 1867100.78576315 3717881.47534192 3682271.15062292 1524503.86880668 Tridecanamide 4214179.11 4272924.39405389 3418568.9141522 4949296.87478063 3434648.34703012 3403892.48117535 3896096.90764228 3907904.79350351 Rislenemdaz 1700929.82482957 1396265.65292191 2331888.539 1282710.83163281 549035.198309731 730828.52555327 778985.494409567 767397.590851067 AB-Pinaca 1173427.46101573 1232250.17714302 1313047.0637108 1106593.5615276 1020401.48462849 829159.31220603 1085043.3144115 792638.74717049 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 188019.643341114 235703.180442052 95903.9599735889 166188.305483497 687933.36706735 951760.129920248 618523.653176746 942637.973393266 R-cucujolide III 884988.631188108 1333568.293 756592.245798265 1070340.12348336 2165530.81908645 2722950.87040007 1329382.52515136 2824865.08362571 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 598830.830237562 1168950.47423366 774092.119344913 2608518.73733901 570389.757209653 379466.475033772 208457.62904176 292069.55218426 7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.0 4072879.66542801 5095167.45677594 4166920.54087898 4983758.67085004 2962376.12659423 3398416.54188017 3141876.61095019 3239653.0450021 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide 20392480.5036069 24698874.2554447 20252551.0470253 24798117.4556472 13280397.8535532 15282369.8142341 14463302.4845013 14408318.2374049 Lamtidine; 1658612.01970743 1294701.52651069 2485376.39468373 1292419.81571243 522830.872182217 1232925.60692648 1088486.17913783 1019834.0903079 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid 3845647.15321528 3774413.70963859 2875740.88796405 4978956.94416026 1363753.38207577 842931.859252995 968467.217692608 1578263.77138531 Alpha-Ergocryptine 26676717.9230956 39657329.9439482 31825118.2893884 32569471.7900851 26503044.4090837 22617221.1552329 23835308.7381163 25089721.031145 Osimertinib 36992031.7813892 41121884.1259435 34424103.6185464 36467712.118018 28332507.6452188 33862302.7613102 33528831.3022638 43487454.6983339 7Z,11Z,13E-Hexadecatrienal 3084217.99909993 6644452.32240293 7447585.86843291 7426335.74150662 5818032.00167724 7007149.9567187 7450792.60577651 4275636.19235515 Ulipristal acetate 9566344.2194603 13162125.8852737 10151665.6242585 11859048.7168713 18774706.9132361 13289894.8422339 15874642.2722482 17792974.1337617 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 81315559.3500856 76160503.913326 88576598.6349574 41000851.8288255 66960793.6683291 79057125.3572767 38134470.8322685 38793435.8995754 Cypendazole; 796834.063493069 656830.606392449 530447.863212927 609958.894845653 878225.881242281 848554.583472574 776028.457466194 898502.918174596 Clovoxamine 934895.916729325 868851.56079648 682415.677074821 907112.407494287 1026605.08129309 1156852.65051394 1064002.77636477 1137826.24475786 ZOLAZEPAM 972490.856622472 797454.263844861 625570.073900051 795902.903162533 1103227.35070928 1071196.63843611 938121.437708122 1097232.64312421 (4,8,8-trimethyldecahydro-1,4-methanoazulen-9-yl)methanol 8996406.58141289 7778798.55286774 9204565.50845151 10494510.1759963 7989432.43986299 8824448.18414894 9504763.1676648 10144842.4862672 PC(16:1(9E)/0:0) 144738405.910421 92170759.698755 76239352.9283442 135682140.149972 43471188.9061311 22887893.8114304 28389029.3341412 33469489.1302652 LMFA08020322 3290149.24305292 2914165.44986368 3221396.47430197 3265164.1528281 2239808.26462687 3086210.73693317 3115492.12676699 3126664.79189967 Terpendole G; 65043209.3574278 52891032.7603738 34697326.9416248 72177207.8280147 37070361.2830292 16429073.5852374 22275399.1505708 28709363.5589302 Estradiol enanthate 1046007.35060958 926814.02740655 1426310.93153977 1265115.24905369 1063674.07540401 1048197.69547183 1093183.65025476 943403.112770045 Xestoaminol A 84481313.2468888 91775187.4256321 73182284.6769279 109990978.603089 64234388.8035282 66936685.2796516 75793336.1026604 72000211.7560135 Triton X-100 1727431.82303053 3394398.97885346 1450101.41360163 3181815.53477761 2087125.54602303 2594772.22511102 2167847.88355469 2272776.07708806 Am-LPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 5338074.70593614 4389792.4229958 9535604.54992072 12003723.3243813 1520761.84196136 1900174.61779258 747054.638087157 1058649.65248834 Garcinolic Acid 2793160.22316264 2235068.01458221 4412145.45389039 5320335.44099406 1094904.23994307 960729.691354515 296198.211752608 774443.512723953 Am-LPE(18:2(9Z,12Z)0:0) 2409032.9334911 2435053.39110485 4552572.79892206 5767588.53142042 1748992.19553865 1346386.26052261 435983.182032962 932836.041921079 Aacocf3 670053.184336273 707376.778889911 395122.493826235 1613473.59229822 458283.745042677 213439.586685879 95245.1724985294 212331.58252178 Penitrem D 151936364.270006 145650767.899053 164565737.465731 188088365.663975 139188556.972256 107075108.780195 124029877.930909 131560133.084722 Amoritin 828579.697641875 3338180.53279979 2287882.86394796 1214827.48332989 1175154.20267021 1570968.2050872 862876.461690714 560637.081409699 Stigmatellin Y; 3178686.86752816 8966134.28429512 7187998.61537506 3042562.9674937 2743514.69735751 4021397.87316671 2828962.98587947 2103183.01041885 LysoPC(20:4(8Z,11Z,14Z,17Z)/0:0) 175864120.327514 112261951.487718 115402644.130906 125442678.066585 121491249.461793 103185537.285807 117680057.74037 130813306.244417 LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 406394018.567929 336752539.158374 426202156.870559 421320009.214872 387573344.521032 340192304.693565 426410217.134257 408936706.147839 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorcholecalciferol 1251988.46774223 1141971.92697733 1352302.04684616 1730680.76906427 548691.992937055 868166.88325557 224679.41811454 335769.08179447 LysoPC(18:2(9Z,12Z)/0:0) 1242657849.58371 1315353970.93954 1207329929.66699 1188860670.17465 1276055123.96013 1167044161.03411 1306629239.30543 1167443443.56085 Z-Lly-fmk 1464918.98112123 1972218.80323963 852630.554854289 2042767.06199134 2010833.67385448 2027551.6267531 2009639.51605235 2037994.16438766 Sodorifen; 2299197.90333617 1198864.87220987 2334258.55672976 1440763.41168779 1801639.55643322 3089700.72760083 2380395.16107371 3593975.42568371 Bombykal; (Z,E)-10,12-Hexadecadienal; 371230617.654744 331990313.274979 370262908.763784 425934379.529099 162719151.53326 311253499.459714 368463331.423092 347366436.848793 VAPIPROST 220901340.098952 240282074.389271 268639010.071363 275291099.46119 403159864.720252 309428944.758888 397240685.506534 393788849.438579 5-Tetradecenoic acid 1139636.92030898 798534.180388393 370712.239452134 1735845.08975696 1840582.21483008 2199692.65624414 1437096.20251093 1945023.46415139 4-(Dodecylamino)Phenol 111613719.448008 95615488.8160601 115764410.560505 115905763.116897 86632991.9635967 100279675.804267 109841216.631235 107512007.698921 LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0) 562131.00129402 443247.915331077 837870.890233778 692116.305863435 1062712.67764693 688861.355986223 845885.306876498 692883.731319792 5-Oxoicosa-3,6,8-trienoic acid 5317010.56647489 5154756.85645775 4365791.12041741 5841144.46538561 3347427.28145355 6601168.8231897 3520998.32238675 4775700.32931327 Tetradecylglycidate 2810899.57313077 2991699.85435217 3736145.33233549 3346801.00130517 3576412.67683074 3063057.3881583 3500743.56525545 3281276.99699051 1-Monolinolenoyl-rac-glycerol 2194514.02300007 2386838.98991898 1698748.68021308 2154654.96178086 3264282.91825282 4742169.85141452 5708912.64168161 3967373.49191106 Paspaline B; 924980.522966671 1335748.15411252 1298015.41872852 1210170.08741887 1078986.56282256 442305.455411879 799918.48399473 736055.793722217 NCGC00385530-02!(E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid [IIN-based on: CCMSLIB00000847550] 1408208.33986812 1231666.79921819 2022422.18826939 2393868.88057818 1255289.75728289 1392236.08486524 1804684.10452377 1595442.37883869 Methyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate 563163.789943221 361698.192525047 218660.668605802 528802.62735126 424451.349605268 534345.23593667 1278695.51932702 555686.433881674 Gymnodimine; Gymnodimine A; GYM A; 5199359.93935853 5609405.2746549 5671939.35000343 5899634.99354313 3563064.85464791 1690984.14410142 2370633.01856107 2441326.56805816 LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 8717517.31726446 7775058.85683217 10588144.2869905 10777877.7149538 6310859.47929756 5309223.62148088 6349160.88190432 5561355.4354737 Clomipramine 2787738.65912006 2960210.93428246 1704223.74936165 3024001.57749163 1479358.53095577 1762668.71437449 1205214.63396493 1603594.41916816 Flurbiprofen axetil 2111978.91300813 2234051.14726089 1321548.8740382 2275411.26087413 1206046.00207406 1319856.23164128 855092.714907023 1114606.37054269 LysoPC(14:1(9Z)/0:0) 1315196.27384674 1778430.02781516 1586102.149 1804959.73591031 1858299.65013533 699150.461162627 1147685.05954271 1282792.68238619 RIOPROSTIL 35428.5694024569 35484.6858156602 30563.5978030435 36212.4921308628 506327.245604131 812767.212304391 757405.769531238 721574.711183554 Methyl 9-tetradecynoate 483775.057985561 779465.05041262 458817.882736447 643192.612890627 2163276.37086567 2487775.37820472 1376849.59651942 2436185.10952759 PE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) 9564994.30010812 7771211.92312789 14271931.5796274 12293960.9781844 13030053.973764 10157487.5281277 13667484.6318453 12231655.6016348 n-docosahexaenoylethanolamine 773234.670313932 486177.418333087 995856.773290822 674526.741421808 1384289.41429784 1322814.07124757 1872375.52906295 1414796.64315936 Am-LPE(0:0/16:0) 572247.19743395 495287.670402981 1229249.53739024 1596974.17601402 282727.642743148 124652.823465353 133453.17629807 118098.182480301 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 6029477.72642067 4183470.24118532 3354508.93466608 4758087.72990298 4019715.67303495 3051671.83487736 3603637.24412619 4128615.78488157 14-Fluoro-6-thiaheptadecanoic acid 1133883.61194751 1468084.19488804 712438.128158397 1193516.00431779 1749073.33142982 1962526.58174446 1798846.74071012 2438850.57967464 Pancopride 324495.041562248 409516.75684027 190122.631898212 259151.743685756 611117.84918704 728516.106098629 556136.941884715 848072.221845729 NCGC00180261-02!1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone [IIN-based on: CCMSLIB00000845569] 1897882.06274301 2286402.09164945 1394134.2951865 2003768.97292384 3123604.15882205 3775280.01249068 2839438.79478694 3778728.04708892 8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione 861395.780455061 1179900.56959289 611002.363783505 791570.000833536 1574283.2405195 1635516.42691287 1321970.26903328 1762534.90795994 Cer(d18:0/14:0) 1263151.05766309 486285.048746892 3320396.24321358 1096626.485 2420972.5161751 1727682.99986941 2291763.90085745 1260852.56136204 Cholylhistidine 42145860.9369103 28782870.4273701 31365981.2314735 33039800.0887377 29670513.9420279 23122758.3006836 25974038.3863199 27569280.4014375 Sclareol oxide 57683276.404223 40053072.4896743 63659186.9553047 67699602.5499889 58842352.1530543 61402966.2133877 74382793.7691628 64489217.7273224 PE(20:3(5Z,8Z,11Z)/0:0) 9970064.23139389 7423127.95234016 11235541.7333893 9532518.9425841 14250102.9762558 11164249.1198987 13817950.4689001 13413244.0275341 LysoPC(16:0/0:0) 631729479.777745 609666920.461143 649134871.03963 679594486.227492 540762155.508638 316718903.347612 383276156.154636 388169402.788446 N2-Succinyl-L-arginine; (2S)-2-(3-Carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid; 4212487.57271813 4692932.91673025 5113372.94519053 4258928.73077106 3449515.85167733 2315803.77764553 2363290.2990841 2679953.3385799 4-Keto-2-undecylpyrroline; 4-Keto-2-undecyl-4,5-dihydropyrrole; 1861475.22856219 1909107.91318019 1799980.3018256 1970325.92105734 966476.0313 2802220.07168463 3240064.51061696 3002047.46289995 PE(0:0/18:3(9Z,12Z,15Z)) 5408817.31657009 5494440.12235243 6667384.01065042 5875576.96555114 6700520.99080008 3786137.62792798 4607004.81249699 5159509.76179474 Tecostanine; 6376923.82896481 9124688.56818435 6886749.75175986 3310974.9745225 8785330.22120474 10033065.7196999 11171532.2859071 10293751.6145804 Lupinine 2770569.6543845 7010450.50540569 8888669.82240502 8038464.55026604 7534297.67939374 8207649.21656859 9119022.03306337 8407646.75620401 N-Ethyl trans-2-cis-6-nonadienamide 2135165.08734002 2829959.09220555 3080243.51794033 1709557.41765112 2948986.44161584 1061621.01245403 3498351.94653802 2307199.08719046 (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene 8470771.65062992 16558120.5490535 22863347.5735233 32450970.2033135 21550087.6345844 18866421.689542 30474913.4893676 16867111.9662762 Linoleamide 3499184525.85281 3108818868.08521 3799242683.9574 3776693068.54989 3034739614.79666 3404902424.2908 4078932784.12047 3632832970.15653 Cyclopropanecarboxamide, 1,2,2,3,3-pentamethyl- 4673609.2085183 4834569.24994807 5593733.84053205 7724782.28822264 2225183.28239867 6957656.76941867 8531217.40146108 7237535.07912251 1-Amino-3-hydroxymethyl-5-methyl-adamantane 3212745.34539673 4113876.56490616 5026500.59260256 3241087.81887433 2669723.92274715 4257599.21952908 5188794.87911928 5072272.48261741 Myxalamid S; 1159314.46176855 1534312.62522063 1045703.98819831 1872799.96374865 1136210.77054914 1731960.90762542 2072147.60696204 2125214.56963645 Hydroxychloroquine 1734665.61058309 593806.332113555 850957.101677853 1728673.925 930693.431487505 1505459.14656244 1641798.80798474 1642633.41271457 Sudan Red 7B 10884070.8552219 9800607.52240386 11769337.8171914 10428666.486975 11021672.1853327 12810552.1577631 15433533.688528 13832472.2550383 LysoPC(18:1(9Z)/0:0) 382401023.714112 320973377.870997 359999965.330922 344880355.21674 259847696.60668 202546964.175838 237519793.175538 219836051.115443 2-Naphthalenol, 1-[2-[4-[2-(dimethylphenyl)diazenyl]dimethylphenyl]diazenyl]- 500374.208474925 711336.599361915 429489.361183424 422868.15627232 1342428.51989576 2454960.86369638 2932726.91275976 2672160.61721381 9,10-Epoxystearic acid 3158601.10236125 3805963.70567533 2306747.28755829 7688271.40730261 6984501.09936334 13186611.3115058 3854393.07578102 14937450.2235605 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one 429396.896588782 520926.688528095 283530.365055959 284948.371821939 1027156.22493639 1857619.47136153 2238245.46672919 2086253.73359077 PE(18:1(11Z)/0:0) 123575423.980422 166092509.446784 157542716.535014 143199083.044563 229194428.283817 114137468.829362 145222814.054754 164025560.665612 (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 313869.497 558533.178152948 313961.201842069 511915.943418956 747249.144289075 1234483.47156652 1974545.87817938 1189722.38352082 LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) 1702485.31876379 1357381.74204303 1735645.95594298 1865068.79265676 1868634.63535837 1873933.22039119 1506392.30279249 1582038.52448923 Cer(d18:0/16:0) 1326245.36439677 695496.039081288 3239106.53282618 1151157.46443094 2619265.10721305 2088458.07377531 2412058.93559696 1543691.0151233 LysoPC(18:3(9Z,12Z,15Z)/0:0) 3177313.24442805 3756894.84970376 2781035.49038812 4022483.84511846 2904640.56106042 1954535.47322352 1276241.62577948 2286282.15485623 1-Dehydro-9-fluoro-11-oxotestololactone; 35420424.8841849 36230694.6238503 29921201.8988156 36076522.207505 25557620.0140136 28903787.8505384 23987653.2726844 26760318.3252308 PE(0:0/22:4(7Z,10Z,13Z,16Z)) 2389634.74174595 2578005.35658222 2697992.96640354 3160635.01011848 2942017.3530035 2694308.84672669 2542874.07005805 2554843.77466269 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 3791818.74836561 2776814.35650865 2237552.71456987 3147608.96338624 2234980.34460405 2624895.45754169 2296778.82832429 2766312.45943221 LysoPC(P-16:0/0:0) 16453269.7471174 21587654.4076001 21501046.6946938 19799492.4053098 11663867.272871 7252983.86310173 7427122.86037652 7380922.39290717 (2R,4aR,7S,8S,8aR)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol 655845.583184127 387889.005710935 273808.788207561 635819.051630816 2156776.54340252 2078023.85440941 2484306.45447967 3652195.55850848 LysoPE(P-16:0/0:0) 54360154.4328161 68717362.6740475 90426885.0627455 67928167.2253532 77161086.6982947 33632487.6887789 50741955.3248551 38942000.0625298 LysoPC(20:2(11Z,14Z)/0:0) 5876976.86066841 5007386.54619727 6835555.73814582 7018456.39121917 6044765.10408643 3590392.44247347 4838605.13756081 3899617.65007067 LysoPC(17:0/0:0) 4696390.2436116 6270641.84378888 9553710.86337832 6082514.17915683 11470725.9765842 6024715.84015718 6643616.19854578 4935901.18657014 Leupeptin 1083704.39929868 2086904.5716866 1704831.42327889 1210314.25710949 2158572.25491558 1304203.1890137 1691180.93284385 1517693.59677261 9-Octadecenamide, N-(2-hydroxyethyl)-, (9Z)- 1995401.02422835 1486941.13780193 1980153.50870723 2348297.53174533 3627433.39175606 3606186.06481578 3540476.77472745 3517529.29702795 Benzyl viologen; 2878510.68075299 3244436.83677128 1837486.11683277 2527990.48295459 2101563.19842626 2043616.96748777 2073344.99425911 2008953.63419319 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 1042631.88751767 704942.129011188 1069800.28108848 2007569.61852922 2154909.21833049 721066.335682146 851985.948973254 874129.709088288 7-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-1-[(2-methylcyclopropyl)methyl]pyrrolo[2,3-d]pyridazine 1889262.35761141 1854650.7932198 1057067.11833646 1606644.69627805 1054661.59579743 1344955.85680567 970650.161851372 1112338.39657161 4-(4-(4-Fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-2-methoxypyrimidine 3061746.84302318 2353839.92298958 1535394.25834394 1973690.00413611 1307043.57523185 1773878.17661826 1397404.41278607 1617120.02913883 LMSP00000001 2764203.76282646 2177184.80853397 1808607.09554814 2530006.2653223 1722253.3578013 1817917.08671944 1784151.32524757 1823835.37083755 1-O-Hexadecyl-sn-glycero-3-phosphocholine 5509737.88988176 6867208.20723703 11027640.6483993 6721033.12060029 13492516.3947602 6332359.64139491 7073430.67968254 8343208.68656539 Estrane 14943929.5054019 13425339.171582 17201372.4260415 18095218.0747219 11093447.9700761 8780174.92957243 12393860.5763706 12466560.9107222 PE(22:1(13Z)/0:0) 1112383.1396971 925680.588426269 2140839.25225834 1284461.20523829 1113112.1729953 626180.375759202 682804.999052427 872942.357832007 Anthenoside A2 1475549.25842145 1701700.56749058 1731530.95392008 1797168.33881007 1235367.79664429 1336090.31528437 1103217.99097178 1567399.00070979 N-Acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine; 6600744.85301284 6797850.99392975 4193304.17510638 5929638.59692137 3765767.4788472 3871363.54171987 2045859.76617022 3948043.8852774 7-hydroxymitragynine 1921854.81256048 2203933.32115327 2571210.35245412 1614812.74993789 1866191.23804209 1589018.49631586 2081385.44442508 1777932.64078329 Ptilosteroid B 1328978.05581506 1281811.75919035 2004736.45797623 1980183.17022547 1323527.93078588 1044472.96216614 1258820.98244393 2330260.77927974 Cer(t18:1(6OH)/19:0(2OH)) 17076260.2157654 16962802.5953907 19928102.2278538 16928243.6260108 22197492.1468728 17989688.2812948 15309335.1029761 20875118.2375089 OLEOYL-GLYCEROL 991914.540825381 1539697.6468209 779589.369474154 682367.793034923 2296477.60439593 2723741.61710037 5140867.02335751 2302605.35312692 2-Lysophosphatidylcholine 34534881.8118147 27912337.6035789 52096326.0820754 38875666.6806413 74512501.908848 43706292.1633749 47244696.9682569 43794616.383538 9-Hexadecenal, (9Z)- 5738049.59748814 4535256.74950081 6490195.23421448 4360732.00496081 6307959.90047024 5366170.1953342 4047100.92814913 6016938.04737636 2-Octaprenyl-6-methoxy-1,4-benzoquinone; 1401573.39232517 2107215.99585131 1532429.17126361 1229552.89583898 2925805.09088142 3962516.01746922 1562470.56382254 2041174.24412686 2'-Epi-Perindopril, (2'R)- 4282359.28106981 6385303.07375096 6079432.85508749 5728489.507 6643123.65787254 5164020.92635293 4745378.81458515 7397824.61468271 LysoPC(P-18:0/0:0) 1884307.56589516 1855547.66062559 2591835.40357225 2535999.85701299 3621875.98662671 1949609.96043255 2494856.27779226 2140986.42323224 Paspaline; 679226.950056725 801963.344880952 2198514.36330911 855988.131506693 969119.029813224 1311209.87116413 1014789.326 703506.436274532 Am-LPE(0:0/18:0) 175214.518743285 274861.96902133 1343366.00316508 894302.33685306 392292.707543806 160868.288927806 168814.980814991 158445.248775339 LMSP00000003 1161377.08923538 1232637.25556129 1071270.21706354 1766589.81188721 730362.611978331 1252333.05682865 926855.784257236 937763.980997243 3,17,20-Trihydroxypregnane 782699.699057103 624438.850926108 1844808.58638029 581042.069489948 783201.25170868 2441594.05413571 331534.797971589 622196.325807476 1,3,7-Trimethyl-8-nonylpurine-2,6-dione 12391557.3965769 14982565.3522336 11076525.7702115 14222775.3723571 9518718.76812049 11652697.678685 9429778.62970069 10711711.4924899 S-Petasin 78759673.8264404 86992407.4712743 65922470.5758363 80210755.6433765 54211130.9725491 68992759.1219136 56010104.5352072 63830543.8998709 PA(P-18:0/12:0) 1116288.16800245 1769470.07656797 796598.691722366 1328637.62702717 499984.155868054 795428.640391957 288089.569827652 832648.132566588 Octadeca-9,12-dienal 11146909.8312508 16087423.2451761 13539475.3327576 13818169.4094596 24616448.851691 26620130.3942787 38224210.6425077 25611719.8500178 Tebufenpyrad 21145448.4803299 25946256.0334322 18584559.9622159 23026844.5226193 15361262.945545 19673074.8266111 15973528.6791535 18494101.0780358 PA(P-16:0/0:0) 3409597.26427786 3516030.8497621 2507087.58780197 3267859.77072688 8188117.78529788 7989376.20505791 11626477.0484473 8004130.83530956 2-Nonenal, 4-hydroxy-, (2E,4R)- 2491055.31481388 19347556.8820977 15093580.4305319 1135842.58223209 1417762.65973054 2337125.11677382 16299200.0500884 17650462.4599407 2-Cyclohexylidenecyclohexanone 2389471.14376704 3337910.01428989 2453524.23383507 3110768.30925602 2663728.8632283 2993999.84602153 2423197.91684491 3092492.76035372 Roxatidine acetate 4164998.46414341 4716401.4940407 1621026.86049601 3313695.09623324 1808383.82566694 3552112.77866713 1112922.81322719 2748859.26328351 Methyl octadec-11-enoate 3101381.80402325 3676126.72345033 2459274.17136436 2717304.11085047 3013750.43577953 2390557.81253457 2090923.94230136 2154157.14648997 Capsi-amide; N-(13-Methyltetradecyl)acetamide; CAP-A; 4929297.32941376 7075843.23268168 7556249.43519932 8542546.19607506 5018487.72637161 4380020.58990342 7334374.95247107 5468725.39194342 NCGC00381435-01!13-dodecan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone [IIN-based on: CCMSLIB00000848775] 236292195.325431 274402826.70095 449376383.695101 273392789.458127 623772004.872775 399370158.917264 436240416.784943 378830742.674777 Cer(d18:0/20:0) 416742.939123496 221049.672581927 870694.489160727 277654.229879701 926563.765498025 543179.082379267 546128.550518054 423567.085403811 Palmitoyl Ara-C 19417193.0726225 23064115.4154863 51573944.9698942 22731542.2822702 65746649.4283743 27998830.430704 36901464.582186 32603818.8793962 (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 2194056.20022241 2166181.55478865 2174304.74496067 2411609.78874076 1104326.53520969 2021285.15353228 1302642.47756878 1802257.71381767 Oxazolidine 14280617.4441306 14447630.6650124 102708598.519407 13122136.0880303 10091386.3576675 11295741.5483635 11331834.9069489 12116858.5043065 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 1844869.03871449 1355918.39383687 3639597.80372917 1923121.49833617 3085102.20859574 1458325.00503558 1668383.51961233 1716992.46743628 Acaranoic acid 3753932.04273853 3498510.31653442 3339610.41962783 3757724.13791001 3552945.59704968 3289191.50427171 3329363.14335668 3778659.68616781 Pinnasterol 612802.722174099 373602.943571879 1275263.90809767 712508.992764567 310447.455199371 310489.970824361 570689.213875602 252873.069136059 PE(P-18:0/0:0) 7109165.14873105 7302861.57172622 28278435.942991 9210307.22874245 18094301.8398886 6811052.70065227 12731028.8474569 6823347.91377686 PE(0:0/22:0) 1083043.98570249 1028350.44347208 5479789.57490531 1332991.76491659 3336102.3300867 1582272.59198383 2482876.78918502 1385738.753 27-Norcholestanehexol 975525.749060596 1334726.20156058 1947072.59394928 1163135.52210976 2061809.04764924 1190282.27578183 1887955.84701114 1749295.21101841 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID CalcMz Spermidine C00315 146.03004 L-Histidine C00135 156.01434 L-arginine C00062 175.11917 Thiamine C00378 265.11179 D-xylose C00181 173.04293 L-Glutamine C00064 147.07659 Hypotaurine C00519 110.02718 cis-4-Hydroxy-D-proline C01015 132.06579 L-Glutamic acid C00025 148.06056 D-aspartate C00402 134.04482 Creatine C00300 132.07683 Cytidine C00475 244.09289 Allopurinol NA 137.04595 L-Valine C16436 118.08636 Choline C00114 104.10713 Octopamine C04227 136.07594 1-aminocyclopropane-1-carboxylate C01234 102.05513 Glucosaminate C03752 178.07124 Phosphoric acid C00009 98.9842 O-ACETYLCARNITINE C02571 204.12327 Uric acid C00366 169.03584 L-Tyrosine C01536 182.08138 Nicotinamide C00153 123.05534 L-Glutathione reduced C00051 308.09106 Oxypurinol C07599 153.04082 Ophthalmic acid C21016 290.13467 Uracil C00106 113.03467 Deoxyguanosine monophosphate C00362 348.07023 PYROGLUTAMATE C01879 130.05009 N-Acetyl-L-glutamate C00624 190.07126 Uridine 5'-monophosphate C00105 325.04308 Guanosine 5'-monophosphate C00144 364.06531 Guanine C00242 152.05685 Butyric acid C00246 89.11537 L-Isoleucine C00407 132.10202 Hypoxanthine C00262 137.0459 Leucine C00123 132.102 Inosine C00294 269.08805 Oleate C00712 283.26311 Xanthosine C01762 285.08289 L-Phenylalanine C02057 166.08647 Tiglylglycine NA 175.11653 Pantothenic acid C00864 220.11803 Indoleacrylic acid NA 205.09722 5'-methylthioadenosine C00170 298.09666 N-ACETYLMETHIONINE C02712 192.06918 Riboflavin C00255 377.14551 Corticosterone C02140 347.22148 Palmitic acid C00249 274.27408 Nonanoic acid C01601 337.2348 rac-Glycerol 1-myristate NA 325.23488 Palmitoleic acid C08362 255.23193 1-Oleoyl-rac-glycerol NA 379.28156 1-Vinylimidazole NA 95.06052 3-Methylhistamine NA 126.1028 Acetohydroxamic acid C06808 76.03941 D-Serine C00740 106.04999 L(-)-Carnitine C00318 162.11251 PHOSPHORYLCHOLINE NA 184.07359 Lactamide NA 90.05508 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid NA 258.11002 DL-Homoserine C00263 120.06566 Acetylcholine C01996 146.11776 NP-015114 NA 262.1286 D-(+)-Proline C00763 116.07075 Isocytosine NA 112.0507 L-Ergothioneine C05570 230.09591 Acetyl- C07471 160.13339 N-Acetylornithine NA 175.10794 Acetyl-L-carnitine NA 204.12325 Cytidine 5'-monophosphate (hydrate) C00055 324.05904 DL-Carnitine NA 162.11264 Propionylcarnitine C03017 218.1389 4-Hydroxybenzaldehyde C00633 123.0444 2-Hydroxycinnamic acid C01772 182.08143 2-hydroxy-4-(methylthio)butyric acid NA 150.0585 5-Hydroxymethyl-2-furancarboxaldehyde C11101 109.02857 Adenosine 5'-monophosphate C00020 348.07025 Methionine C01733 150.05856 NP-007992 NA 259.09381 Methionine sulfoxide C02989 166.05347 L-Glutathione oxidized C00127 613.15915 Crotonic acid C01771 87.04419 7-methylpyrimido[4,5-d]pyrimidin-4-amine NA 162.0763 (2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid NA 344.13397 3'-Adenosine monophosphate (3'-AMP) C01367 348.07028 Caproic acid C01585 98.98426 Adenosine C00212 268.10391 Piperidine C01746 86.09652 LSD-d3 NA 327.22686 Stearoyl Ethanolamide NA 310.31007 1-Stearoylglycerol D01947 381.2972 D-a-Tocopherol C02477 431.38904 Palmitoyl sphingomyelin NA 703.57479 DL-Dipalmitoylphosphatidylcholine NA 734.5698 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile NA 240.10191 Indoline NA 120.08096 4-Methylcatechol C06730 107.04927 NP-022010 NA 318.19098 4-Aminobenzoic acid C00568 120.08099 Glycyl-L-leucine C02155 189.1236 1-(2-{[4-(2-methoxyphenyl)piperazino]methyl}-4-methyl-1,3-thiazol-5-yl)ethan-1-one NA 384.11481 Prolylleucine NA 229.1547 4-Fluoro pentedrone NA 210.12841 ( NA 205.09717 6-Methylquinoline NA 144.08092 Indole-3-carboxaldehyde C08493 146.06017 1,5-Naphthalenediamine C19463 159.09183 Isoquinoline C06323 130.06527 Indole-3-acetaldehyde C00637 160.07585 a-Aspartylphenylalanine NA 281.11296 Leucylproline NA 229.15475 Caprolactam C06593 114.0915 6-Chloro-5-fluoro-1H-1,2,3-benzotriazole NA 172.00649 Lidocaine C07073 235.18062 NP-022512 NA 228.13443 NP-011220 NA 211.14439 Phenylacetylglycine C05598 194.08148 Cyclo(phenylalanyl-prolyl) NA 245.12857 DL-a-Aminocaprylic acid NA 160.13343 Tolycaine NA 279.1702 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol NA 243.08771 Isophorone C14743 139.11192 AUDA NA 415.29457 NP-021018 NA 209.11743 Valpromide D02766 144.13842 Ipratropium NA 332.22097 NP-014175 NA 334.23636 Acetophenone C07113 121.06492 2,4-Dimethylbenzaldehyde NA 135.08056 Bis(methylbenzylidene)sorbitol NA 387.17996 (12Z)-9,10,11-trihydroxyoctadec-12-enoic acid NA 353.22969 2-Amino-1,3,4-octadecanetriol C12144 318.30042 1-Tetradecylamine NA 214.25305 N,N-Dimethyldodecylamine N-oxide NA 230.24779 Cuminaldehyde C06577 149.09626 Bis(4-ethylbenzylidene)sorbitol NA 415.21133 Decanamide NA 172.16971 NP-007909 NA 225.14867 2-Amino-1,3-octadecanediol C00836 302.30527 Drofenine NA 318.24143 NP-002322 NA 295.22675 ethyl 3-amino-1-[6-(4-methylpiperidino)pyridazin-3-yl]-1H-pyrazole-4-carboxylate NA 331.18776 (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid NA 311.22154 OPEO D05229 251.2006 NP-020078 NA 263.20051 (2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid NA 317.2087 NP-020521 NA 319.22474 PALMITOYLCARNITINE C02990 400.3421 (2E)-5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid NA 341.20857 17beta-Trenbolone NA 293.20861 NP-020014 NA 277.17737 (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one NA 265.1774 7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid NA 335.21893 NP-014287 NA 319.22403 13(S)-HOTrE NA 295.22611 Docosahexaenoic acid ethyl ester C16185 357.27875 NP-001596 NA 269.21116 1-adamantyl(piperidino)methanone NA 248.19857 Octadecanamine NA 270.31555 14(S)-HDHA NA 327.23176 16(R)-HETE C14778 343.22424 NP-001134 NA 325.16245 NP-008993 NA 297.24239 Buprenorphine C08007 468.30878 2-[(1S,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol NA 315.2318 NP-016095 NA 305.24747 9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester NA 293.2475 NP-020214 NA 271.22682 2-Arachidonoyl glycerol C13856 361.27362 1-Linoleoyl glycerol NA 337.27364 Eicosapentaenoic acid methyl ester NA 317.24743 1-Dodecyl-2-pyrrolidinone NA 254.24795 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] NA 278.24789 Linoleoyl ethanolamide NA 324.28947 1,4-dihydroxyheptadec-16-en-2-yl acetate NA 351.25029 (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide NA 224.20098 Laurolactam NA 198.18546 Glycerophospho-N-palmitoyl ethanolamine NA 454.29297 1-[4-(4-{5-[(2S)-1-Cyclohexyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)-1-piperazinyl]ethanone NA 425.2662 NP-018348 NA 303.23174 a-Eleostearic acid C08315 279.23171 3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate NA 349.27364 Methyl Palmitate NA 288.28705 Oleamide C19670 282.27899 1-Palmitoylglycerol NA 331.28421 3-({5-[(3S)-1-Cyclohexyl-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}methyl)-1H-indole NA 351.22046 (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one NA 338.17029 NP-011548 NA 281.24752 Oleoyl ethanolamide C20792 308.29466 NP-021685 NA 353.24491 (1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol NA 307.26308 NP-014796 NA 347.12509 Stearamide C13846 284.29448 2-Amino-4-chloro-6-methylpyrimidine NA 144.03269 D-Ornithine C00515 132.99836 N-Acetyl-L-alanyl-L-alanyl-L-alanine NA 274.13971 Histamine C00388 112.08707 Pirimicarb C11079 239.15038 N1-(4-Bromo-3-methylphenyl)azepane-1-carbothioamide NA 327.05141 7-methyl-3-nitroimidazo[1,2-a]pyridine NA 200.04092 5-chloro-N-[5-({[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}thio)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide NA 494.97475 1-[4-Bromo-3-(trifluoromethyl)phenyl]-3-phenylurea NA 358.99933 Ethyl N-(1,4-thiazinan-4-ylcarbothioyl)carbamate NA 235.0569 ethyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate NA 219.02678 N'1-[1-(3-Phenyl-5-isoxazolyl)ethylidene]-4-chloro-1-benzenesulfonohydrazide NA 414.00723 3-Ureidopropionic acid C02642 133.06091 Miquelianin NA 523.04871 5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one NA 162.07528 7-Aminoclonazepam-d4 NA 272.08923 2,4-Dihydroxybenzophenone C14215 215.06982 4,4'-Dihydroxydiphenylsulfone C14216 251.03673 NP-000615 NA 245.08028 9-[2-(butylamino)ethyl]-9H-purin-6-amine NA 235.16544 2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetrakisethanol NA 237.18101 Alternariol C16838 259.0594 NP-007995 NA 235.09252 N2-gamma-Glutamylglutamine C05283 276.11898 Ll-2,6-diaminoheptanedioate C00666 173.09232 N-Acetyl-D-glucosamine C00140 204.08701 N2-[3-(1H-Imidazol-1-yl)propyl]-3-nitropyridin-2-amine NA 248.11297 N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine NA 186.10618 NP-016035 NA 229.0881 6-Aminocaproic acid C02378 132.10189 2-{[5-(trifluoromethyl)-2-pyridyl]thio}acetic acid NA 238.01357 1,3-Dimethylbutylamine NA 102.12788 4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid NA 245.07692 3-(3,4,5-trimethoxyphenyl)propanoic acid NA 263.08734 NP-013326 NA 243.10104 N1-Benzyl-2-[(2-oxo-3-piperidyl)carbonyl]hydrazine-1-carbothioamide NA 307.12228 2-(3-chlorophenyl)-5-[4-(trifluoromethyl)-3-pyridyl]-1,3,4-oxadiazole NA 326.02939 N-(2,6-dichlorobenzoyl)-N'-(5-methoxy-1,3-benzothiazol-2-yl)urea NA 395.99537 methyl N-cyano-4-(5-nitropyridin-2-yl)tetrahydropyrazine-1(2H)-carbimidothioate NA 307.09579 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine NA 318.11962 BETAINE C00719 140.06836 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide NA 326.10812 D-glucosamine 6-phosphate C00352 260.05305 4-(trifluoromethyl)benzaldehyde 1-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazone NA 335.07374 N2-imino(2-thienyl)methylthiophene-2-carboxamide NA 219.0055 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one NA 503.05689 Sinapinic acid C00482 247.05779 N-Acetyl-D-galactosamine C01074 204.0869 O6-CM-dG NA 326.10809 Imidacloprid-UREA NA 212.05892 N-(4-chlorophenyl)-N'-[4-methoxy-6-methyl-2-(trifluoromethyl)-5-quinolyl]urea NA 410.08813 N1-(3-chloro-2-methylphenyl)-2-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)carbonyl]hydrazine-1-carbothioamide NA 383.085 4-chloro-5-morpholino-2-quinoxalin-2-ylpyridazin-3(2H)-one NA 344.09076 N-Acetyl-L-aspartic acid C01042 176.05548 2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide NA 234.09743 N1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-2-cyano-3-(dimethylamino)acrylamide NA 248.14951 Dimethyl phosphate NA 127.01561 3-Methoxycinnamic acid NA 201.05244 NP-013685 NA 480.14965 4-(3,4-dimethylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one NA 276.1442 Citroflex 2 D06228 294.15479 3-benzyl-4-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one NA 265.08533 Arachidonic acid ethyl ester NA 339.28671 1-(4-fluorophenyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine NA 337.1823 N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-5-methyl-1,2,3-thiadiazole-4-carboxamide NA 336.18519 1-Methyl-2-{(3S)-1-[4-(2-pyridinyl)benzyl]-3-pyrrolidinyl}-1H-benzimidazole NA 369.20863 NP-003316 NA 485.26425 TNK NA 362.2011 13,14-dihydro-15-keto Prostaglandin E1 NA 355.25836 Taurodeoxycholic Acid C05463 522.28358 NP-015090 NA 297.1081 4-{5-[(3S)-1-(4-Nitrobenzyl)-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}pyridine NA 374.12102 Melamine C08737 127.07313 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid NA 230.13884 3-(2-hydroxyphenyl)propanoate C01198 166.08631 Meprobamate D00376 219.13411 NP-020155 NA 232.15445 tert-Butyl 4-[(pyridin-3-ylamino)carbothioyl]-1,4-diazepane-1-carboxylate NA 337.16916 7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile NA 328.13902 3,4,5-trihydroxy-6-methyloxan-2-yl 2-(methylamino)benzoate NA 298.12839 1-(2-methoxy-4-nitrophenyl)pyrrolidine NA 223.10788 JWH 412 N-(5-hydroxypentyl) metabolite NA 376.17136 Mebutamate D01807 233.14967 3-(2-fluorophenyl)-2-[(2-fluorophenyl)imino]-1,3-thiazolan-4-one NA 305.05564 Ethylone NA 222.11263 1,3-Divinyl-2-imidazolidinone NA 139.08679 methyl 4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate NA 372.18112 1-(4-bromophenyl)-2-phenylethan-1-one NA 224.12831 4-(Dimethylamino)benzophenone NA 226.12344 [(3R,4S)-1-Acetyl-3-{2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl}-4-piperidinyl]acetic acid NA 414.21838 2-{2-[5-(Ethoxycarbonyl)-2-morpholinoanilino]-2-oxoethoxy}acetic acid NA 367.14969 Skatole C08313 132.08089 Indole C00463 118.06522 NP-020401 NA 244.15442 NP-012017 NA 276.18054 Aspartame C11045 295.12869 4-methylpyridine-3-sulfonic acid NA 174.02215 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate NA 231.17045 NP-008952 NA 246.17005 (6S)-6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one NA 231.12039 Ranolazine NA 428.25049 N1-(8-quinolyl)-2,2,2-trichloroacetamide NA 288.97012 Dimethachlor OXA NA 252.12312 N-cyclohexyl-6,7-dimethoxyquinazolin-4-amine NA 288.17058 2-Methylglutaric acid C05282 129.05473 Adipic acid C06104 169.0473 (1R,9S)-11-(Tetrahydro-2H-pyran-4-yl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one NA 435.18747 [4-(2-methoxyphenyl)piperidino](phenyl)methanone NA 296.16524 NP-012534 NA 302.19609 Propylnorapomorphine NA 296.16531 Heptanoate C17714? 113.09626 Imazapyr C18864 262.11867 2-[2-(4-chlorophenyl)-2-methylhydrazono]-3-cyclopropyl-3-oxopropanenitrile NA 262.07438 N-Acetyl-L-leucine C02710 174.11271 Ecgonine NA 186.11276 NP-011878 NA 304.21179 Pyroquilon NA 174.09157 2-METHYLPROPANAL C03219 167.10442 N-(cyclopropylmethyl)-N'-phenylurea NA 213.09742 3-(4-Chlorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one NA 244.03935 3-[(1-benzothiophen-2-ylmethyl)amino]-1,1,1-trifluoro-2-propanol NA 276.06544 Sulpiride D01226 342.1487 Cyclo(L-prolyl-L-valyl) NA 197.11514 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione NA 195.08705 Dimethyl cyclohexane-1,4-dicarboxylate NA 201.11241 NP-018661 NA 183.09942 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-4-isoxazolecarboxamide NA 225.04303 4-Ethylbenzaldehyde NA 135.08055 2-ethyl-2-(3-methoxyphenyl)cyclohexanone oxime NA 248.16449 2-[(3S)-1-(1-Benzofuran-2-ylmethyl)-3-pyrrolidinyl]-5-(4-methylphenyl)-1,3,4-oxadiazole NA 382.15413 DOM NA 210.14884 4-(4-methoxyphenyl)-6-pyridin-4-yl-1,3,5-triazin-2(3H)-one NA 281.10189 (2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl (2E)-3-phenylprop-2-enoate NA 455.15536 Homosildenafil NA 489.22762 NCGC00380363-01!8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848735] NA 795.33492 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol NA 267.12274 N-{(4R,7S,8aS)-4-[3-(2,3-Dihydro-1H-indol-1-yl)-3-oxopropyl]-1-oxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-(dimethylamino)benzamide NA 476.26453 10-Hydroxydecanoic acid C02774 211.13096 4-tert-Butylphenyl glycidyl ether NA 224.16456 N'-hydroxy-N-[2-(trifluoromethoxy)benzyl]iminoformamide NA 235.06889 NP-009265 NA 281.13824 NP-012815 NA 490.2801 NP-018430 NA 851.39688 NP-015331 NA 460.26948 5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-2-methylcyclohex-5-ene-1,2,4-triol NA 251.12531 NP-001445 NA 309.20606 fentanyl-d5 NA 342.26036 Butyryl fentanyl-d5 NA 356.27607 3-pentadecyl-4,5,6,7-tetrahydrobenzo[d]isoxazol-4-one oxime NA 363.29959 4-OHE1-1-N3Ade NA 420.20486 3-[(2S,5aS,8aR)-6-Benzyl-1-methyl-5-oxodecahydropyrrolo[3,2-E][1,4]diazepin-2-yl]-N-(2-thienylmethyl)propanamide NA 449.19588 Olomoucine NA 299.16153 Ethyl 2-[(2-morpholinoanilino)carbothioyl]hydrazine-1-carboxylate NA 325.132 NP-012972 NA 263.16168 3-hydroxy-1,5-diphenylpentan-1-one NA 277.11982 Diclofenac C01690 318.24057 Arachidic Acid C06425 330.3366 9-Oxo-10(E),12(E)-octadecadienoic acid C14766 295.2261 (6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one NA 299.18567 NP-020418 NA 239.20073 N-butyl-N'-[5-(tert-butyl)-1,3,4-thiadiazol-2-yl]urea NA 239.13199 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol NA 274.12692 (2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate NA 524.2757 Dibutyl phthalate C14214 301.14098 NP-008442 NA 502.29375 NP-003964 NA 543.32648 N-(2,4-Difluorophenyl)-4-(dimethylamino)nicotinamide NA 278.11133 NP-002336 NA 375.25061 NP-018915 NA 637.30554 Anandamide (AEA) C11695 348.28943 {(2R,4S,5R)-5-[1-Methyl-3-(2-naphthyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl (4-isopropylphenyl)carbamate NA 531.27551 {3-[(3-{[4-(Hydroxymethyl)cyclohexyl]amino}-3-oxetanyl)methyl]-1,2-oxazol-5-yl}methanol NA 297.17984 5-Methoxy-2-[(3S)-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-1H-benzimidazole NA 291.16288 3-(tert-butyl)-1-methyl-N-(2-oxo-3-azepanyl)-1H-pyrazole-5-carboxamide NA 275.18557 N-({(2R,4S,5R)-5-[3-(4-Fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)acetamide NA 379.1911 Terpestacin NA 403.28414 SNH NA 357.15105 {4-[2-(benzylideneamino)ethyl]piperazino}(4-chlorophenyl)methanone NA 356.15401 1-(4-benzylpiperazino)-2-(pyridin-2-ylamino)propan-1-one NA 325.20187 4-oxododecanedioic acid NA 267.11905 2-Linoleoyl glycerol NA 377.26599 5-Fluoro-2-[(3S)-1-(1-methyl-4-piperidinyl)-3-pyrrolidinyl]-1H-benzimidazole NA 303.19864 diethyl 1-(2,3,4,5,6-pentamethylphenyl)hydrazine-1,2-dicarboxylate NA 323.19552 3-Piperidinophenanthro[9,10-E][1,2,4]triazine NA 315.16161 Tebuconazole C18489 308.15398 PPG n5 NA 309.22716 JWH 022 NA 340.16928 PPG n9 NA 563.37537 C-8 Ceramide-1-phosphate NA 506.36099 3-(tert-Butyl)-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide NA 382.16983 1-{4-[(3S)-3-(1-Methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}ethanone NA 327.21735 NP-007111 NA 640.43854 N-(1-benzylpiperidin-4-yl)-5-methylthieno[2,3-d]pyrimidin-4-amine NA 339.16243 TQH NA 385.18242 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0 NA 421.29254 Phenothrin C14387 334.16982 2,5-Diisothiocyanatobenzenesulfonate NA 272.94449 Azaserine NA 191.07694 Glucose ketone NA 207.05088 LMPR0103010027 NA 411.01297 2,5-Dichloro-4-oxohex-2-enedioate; C12835 226.95166 Radon-222; C16454 223.02478 3-(Pyridin-2-yldisulfanyl)propanoic acid NA 216.01476 Polysulfide; (Sulfide)n; Polysulfane; C19692 122.92464 Amino (2S)-2,6-diaminohexanoate NA 162.12382 Blue pigment; Nicotine blue; (E)-2,2',5,5'-Tetrahydroxy-6H,6'H-[3,3'-bipyridinylidene]-6,6'-dione; C16152 251.03078 D-Galactose NA 181.07085 Dihydrorhizobitoxine; (2S)-2-Amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoate; C21888 193.11856 Oxadiazon; C18496 345.07791 Ilaprazole sulfone NA 383.11596 Phenamil NA 328.06706 Visnagin NA 231.06462 1,6-Digalloyl-beta-D-glucopyranose NA 523.04883 (2S,3S,5R)-5-(6-Aminopurin-9-yl)-2-(2H-oxet-2-yl)oxolan-3-ol NA 276.10776 sn-Glycero-3-phosphoethanolamine; Glycerophosphoethanolamine; C01233 216.06332 Enzalutamide NA 465.09937 7,8-Dihydro-2'-deoxyguanosine NA 270.11836 2,3-Dimercapto-1-propanol tributyrate NA 335.1351 Oxazine NA 84.04452 Oxiracetam NA 176.10321 5'-N-Ethylcarboxamidoadenosine NA 309.12906 alpha-Muramic acid NA 252.10775 D-Methionine (S)-S-oxide NA 166.05347 N-(2,3-Dihydroxypropyl)valine NA 192.12326 N,N-Dimethylformamide dimethyl acetal NA 120.10201 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan NA 258.06435 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene NA 251.19662 O(6)-Methyl-2'-deoxyguanosine NA 282.11875 triptolide NA 361.16521 Glycerol NA 115.03678 2-(2-Hydroxypropan-2-ylamino)propan-2-ol NA 134.11762 Pentanamide C01842 102.09152 C20916; Tabtoxin biosynthesis intermediate 6; C20916 274.13971 [(2S,3R)-2-Amino-3-hydroxybutanoyl] (2S)-pyrrolidine-2-carboxylate NA 217.11853 Fevipiprant NA 427.09526 2-Aminoadipic acid C00956 162.07627 2-Hydroxyflavanone NA 241.08522 N-(2-Hydroxypropyl)methacrylamide NA 144.10214 Carboxynorspermidine; C18174 176.13958 L-Alanyl-L-glutamate; C20958 219.09755 Thr-Leu NA 233.14977 S-Adenosylhomocysteine NA 385.12901 Ala-Hyp-Gly NA 260.12412 N-(4-Methoxyphenyl)acetamide NA 166.0864 Statine NA 176.12837 alpha-Acetyllysine NA 189.12371 DL-Alanyl-DL-leucine NA 203.13934 Formycin A NA 268.10405 Arginylphenylalaninamide NA 321.20202 Tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate NA 206.13885 (2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one NA 248.14935 Glycyl-prolyl-glutamic acid NA 302.13467 N-[(2R,3R,4S,6R)-4,6-Dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide NA 262.12856 9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester NA 252.10924 Pro-leu NA 229.15491 N-Nitramido-N-phenylnitramide NA 199.04648 2-Amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-3H-purin-6-one NA 254.12489 1-Ethylaziridine NA 72.0809 9,10-Phenanthrenequinone NA 209.06027 tetrahydrothiazine NA 104.053 L-1-Aminopropan-2-ol O-phosphate; (S)-1-Aminopropan-2-yl phosphate; C04126 156.04236 2-Protocatechoylphloroglucinolcarboxylate; 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate; C04524 307.04379 Orotic acid C00295 194.98008 3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid NA 295.06626 2,4,6-Trichlorophenylhydrazine NA 210.95986 S-Succinyldihydrolipoamide; C01169 290.08707 Daidzein NA 255.06463 D-gamma-Glutamyl-D-glutamic acid NA 277.10302 Glycerylphosphorylcholine NA 258.11005 Tauropine; N2-(D-1-Carboxyethyl)taurine; C01616 198.04329 2-Carboxyoxypropanoic acid NA 157.01096 5-epi-Valiolol 7-phosphate; C21204 275.05262 Ethylene carbonate NA 89.02344 3-Amino-5-(3-thiophenyl)-2-thiophenecarboxamide NA 207.00552 Shikimic acid C00493 192.08689 5-epi-Valiolone 7-phosphate; C17693 273.03699 D-Arabitol C01904 173.02122 Doxefazepam; C19413 349.07364 tetrahydroxybutylimidazole NA 189.08722 9-(Formyloxymethyl)-9H-fluorene-2-sulfonic acid NA 305.04709 5-Hydroxyisourate; C11821 185.03075 (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate NA 284.05296 Pirbuterol NA 241.15466 O-Succinyl-L-homoserine NA 220.08171 gamma-Aminobutyric acid glutamate NA 233.11332 Hydroxymethylphosphonate; P-(Hydroxymethyl)-phosphonic acid; C06455 112.99994 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan NA 312.11116 2-Phosphonopropionic acid NA 155.01057 Pinacidil pyridine N-oxide NA 262.16494 Butethal NA 213.12358 2-Methylthiazolidine-4-carboxylic acid NA 148.04288 2-Amino-6-methyl-2,3,6,7-tetrahydro-1H-pteridin-4-one NA 182.10391 2-S-Glutathionyl acetate; S-(Carboxymethyl)glutathione; C14862 366.09634 2-Hydroxyisovalerylcarnitine NA 262.16492 2,6-Diamino-7-hydroxy-azelaic acid; C12025 235.1291 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine; C14876 208.06395 Benzofuran; C14512 136.07591 Aconitic acid NA 175.02403 alpha-Ketoglutarate cyanohydrin NA 147.02902 cis-Aconitic anhydride NA 139.0028 pyroglutamyl-histidyl-glycine NA 324.12871 Methylendiglyoxal NA 129.01848 Fluroxene NA 127.03677 Propaphos NA 305.09766 9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione; C15105 335.16541 S-(1,2-Dicarboxyethyl)glutathione NA 424.10193 Kinetin C08272 233.11346 Dihomo-gamma-linolenoylethanolamide NA 350.30508 Ethyl icosa-6,9,12,15-tetraenoate NA 350.30514 DG(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)/0:0) NA 643.5273 TRISPHENOL NA 377.21183 Selachyl alcohol NA 365.30236 (E)-8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide NA 459.24048 Icosa-2,6-dienoic acid NA 309.27872 9,10,13-TriHOME NA 331.24814 N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine NA 363.19806 Docosatetraenylethanolamide NA 376.32101 13-(3,4-dimethyl-5-propylfuran-2-yl)-tridecanoic acid NA 351.28935 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine NA 381.27655 (2-Acetyloxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate NA 552.4035 Flugestone NA 365.21365 Pachymic acid NA 529.38721 1-Hydroxyvitamin D5 NA 429.37283 (1R,3S,5E)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxy-5-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol NA 469.36559 Helilupolone NA 463.28247 1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine NA 804.55421 PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) NA 780.55378 PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 762.50677 PC(14:1(9Z)/18:1(9Z)) NA 730.53844 PE(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 788.52254 PC(20:3(8Z,11Z,14Z)/14:0) NA 756.55331 Tulathromycin A NA 806.56963 PE(20:2(11Z,14Z)/14:1(9Z)) NA 714.5071 Dilinoleoylphosphatidylcholine NA 782.56896 PE(P-16:0/20:4(6E,8Z,11Z,14Z)(5OH[S])) NA 740.52314 LMGP02080002 NA 772.52734 PC(15:0/15:0) NA 706.53802 PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)) NA 806.56944 PE(P-16:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH)) NA 764.52207 PC(18:1(9Z)/14:0) NA 732.5542 PE(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 790.53808 PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) NA 808.58545 (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene NA 369.35158 Soybean lecithin NA 758.56859 PE(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)) NA 766.53777 PC(16:0p/22:6) NA 790.57458 PE(16:0(9Cp)/16:0(9Cp)) NA 716.52271 PC(16:0/20:3(8Z,11Z,14Z)) NA 784.58461 PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 748.527 PE(16:0/20:3(8Z,11Z,14Z)) NA 742.53874 LMGP02080003 NA 774.54315 PC(O-16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) NA 766.57428 DG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/0:0)[iso2] NA 587.46531 PE(P-16:0/20:4(5Z,8Z,11Z,14Z)) NA 724.52791 DG(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)[iso2] NA 613.4802 PC(O-16:1(9Z)/18:2(9Z,12Z)) NA 742.57509 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine NA 768.59027 PE(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) NA 750.54272 PE(22:4(7Z,10Z,13Z,16Z)/18:1(9Z)) NA 794.56726 PC(18:2(9Z,12Z)/17:0) NA 772.585 PE(P-16:0/18:2(9Z,12Z)) NA 700.52753 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) NA 834.60136 PC(P-18:1(9Z)/16:0) NA 744.59087 DG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)[iso2] NA 639.49625 SM(d18:0/18:1(9Z)) NA 731.60654 PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 792.5538 PC(18:0/16:1(9Z)) NA 760.58442 PC(18:1(11Z)/20:3(5Z,8Z,11Z)) NA 810.60091 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine; C21480 768.55357 PC(22:2(13Z,16Z)/14:0) NA 786.60024 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine NA 744.55435 PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 776.55902 PC(22:2(13Z,16Z)/16:1(9Z)) NA 812.61679 NCGC00178646-02!2,4-dihydroxyheptadecyl acetate [IIN-based: Match] NA 313.27361 DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0) NA 615.49587 PE(P-20:0/18:4(6Z,9Z,12Z,15Z)) NA 752.55859 DG(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) NA 641.51174 DG(22:2(13Z,16Z)/14:1(9Z)/0:0) NA 641.51157 PC(20:0/16:1(9Z)) NA 788.61663 N-(4-Aminobenzoyl)-L-glutamic acid NA 267.09754 Citrinin C16765 268.11787 S-(2-Carboxyethyl)-L-cysteine NA 194.04848 Dihydromacarpine; 13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine; C05316 394.12784 N-[(2R)-6,7-Dihydroxy-3-oxo-1-sulfanylheptan-2-yl]acetamide NA 236.09521 Glutaric acid C00489 155.03168 Lotaustralin NA 300.08429 gamma-Glutamylleucine NA 261.14453 2,4-Diacetamido-2,4,6-trideoxy-D-mannopyranose; 2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose; C20424 247.12882 Celgosivir NA 260.14917 Geraniol C09871 193.09986 Leu-Gly-Pro; C01833 286.17607 22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid NA 449.20333 Succinic anhydride; Dihydro-2,5-furandione; C19524 101.02346 Tenax GC NA 275.14246 Adenine C00147 153.08882 3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid NA 219.11305 Leucyl-leucine NA 245.1861 Marimastat NA 332.21783 Mecadox NA 263.0777 Chrysanthemic Acid NA 186.14912 Cyclooctyne NA 109.10128 Metoxuron C11011 229.07483 Leucine butyl ester NA 188.16483 Pentahomomethionine; L-Pentahomomethionine; C17229 220.13681 beta-Methylstyrene NA 119.08566 N-(9-oxodecyl)acetamide NA 214.18031 Benzoyl L-arginine methyl ester NA 293.16086 tetramethylmelamine NA 183.13573 Menotrophin NA 143.14322 Ethylbenzene NA 107.0856 1,2-Diphenylethane NA 183.11701 Styrene NA 105.06999 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0 NA 462.24891 Tropolone A NA 432.23804 tetradec-5-ynoic acid NA 242.21148 (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione NA 289.21603 Delmopinol NA 272.25854 Tutin; C09570 295.11723 andrastin A NA 504.29603 Gemcabene NA 303.21802 (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol NA 155.14317 Chamuvaritin NA 453.1679 SPI_270.2429_14.9 NA 270.24271 icos-19-ene-1,2,4-triol NA 346.33144 4-Hydroxypropranolol glucuronide NA 452.19348 NCGC00169031-03![6-(2-formamido-3-methylbutanoyl)oxy-2,3,4,5-tetrahydroxyhexyl] 2-formamido-3-methylbutanoate [IIN-based on: CCMSLIB00000845461] NA 459.19342 Ricolinostat NA 434.22021 4-Hydroxyvalsartan NA 434.22058 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid NA 657.45875 N-(8-Amino-1-carboxyoctyl)-alanyl-proline NA 358.23439 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole NA 449.18558 NCGC00381146-01!2-[5-[2-[2-[5-(2-oxopropyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid [IIN-based on: CCMSLIB00000845801] NA 437.1937 9(S)-HOTrE NA 295.22659 Octyl 4-methoxycinnamic acid NA 291.19532 Ulinastatin NA 203.10691 Tremetone NA 203.10683 9Z,13-Tetradecadien-11-ynal NA 205.15886 3-Hydroxyhexadecanoylcarnitine NA 416.33706 Hexadecenoylcarnitine NA 398.32644 Aldicarb NA 191.08576 Dihydroalprenolol NA 252.19584 Alpha-linolenyl carnitine NA 422.32661 Hecogenin NA 448.34253 hydroxyoctadecenoylcarnitine NA 424.34243 5-[1,2,4a-trimethyl-5-(3-methylbutanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid NA 424.34243 6-Hydroxyoctadeca-7,9-diynoic acid NA 293.21152 19-Norandrosterone NA 277.21638 211A Decahydroquinoline cis NA 212.20118 Arachidoyl Ethanolamide NA 356.35229 N-(3-oxo-hexadecanoyl)-homoserine lactone NA 354.26382 Dodecanamide NA 200.20113 (E,E)-2,4-Decadienoic isobutylamide NA 224.20108 13-keto myristic acid NA 265.17744 3-Octadec-9-enoyloxy-4-(trimethylazaniumyl)butanoate NA 426.35789 9-hydroxy-10,12-octadecadienoic acid NA 335.19803 12-Hydroxy-12-octadecanoylcarnitine NA 444.36829 2,3-Dihydroxypropyl dodecanoate NA 275.22168 (3E,5S,7R,8R,11E,13S,15R,16R)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione NA 516.30914 3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid NA 303.23184 Palmatine; 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium; C05315 353.16347 Xestoaminol B NA 226.21671 8E,10Z-Tetradecadienal NA 226.21672 Butyl methacrylate NA 143.10686 Tridecanamide NA 214.21677 Rislenemdaz NA 359.18929 AB-Pinaca NA 331.21185 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- NA 279.18042 R-cucujolide III NA 207.17456 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol NA 355.2243 7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.0 NA 564.30634 1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide NA 542.32511 Lamtidine; C11804 345.23988 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid NA 426.26175 Alpha-Ergocryptine NA 518.32491 Osimertinib NA 500.2778 7Z,11Z,13E-Hexadecatrienal NA 235.20579 Ulipristal acetate NA 476.27764 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide NA 252.23226 Cypendazole; C18917 330.15732 Clovoxamine NA 285.13741 ZOLAZEPAM NA 287.13043 (4,8,8-trimethyldecahydro-1,4-methanoazulen-9-yl)methanol NA 240.23235 PC(16:1(9E)/0:0) NA 494.32461 LMFA08020322 NA 276.23219 Terpendole G; C20586 452.27744 Estradiol enanthate NA 385.27388 Xestoaminol A NA 228.23232 Triton X-100 NA 251.20064 Am-LPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) NA 688.34547 Garcinolic Acid NA 664.34627 Am-LPE(18:2(9Z,12Z)0:0) NA 640.34588 Aacocf3 NA 357.24011 Penitrem D NA 568.33989 Amoritin NA 507.27277 Stigmatellin Y; C12150 485.29032 LysoPC(20:4(8Z,11Z,14Z,17Z)/0:0) NA 544.34057 LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) NA 526.29334 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorcholecalciferol NA 435.3011 LysoPC(18:2(9Z,12Z)/0:0) NA 520.34033 Z-Lly-fmk NA 558.29594 Sodorifen; C22208 219.21098 Bombykal; (Z,E)-10,12-Hexadecadienal; C20128 254.24791 VAPIPROST NA 478.29317 5-Tetradecenoic acid NA 227.20079 4-(Dodecylamino)Phenol NA 278.24785 LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0) NA 516.30951 5-Oxoicosa-3,6,8-trienoic acid NA 321.24248 Tetradecylglycidate NA 285.2424 1-Monolinolenoyl-rac-glycerol NA 375.25059 Paspaline B; C20587 436.28253 NCGC00385530-02!(E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid [IIN-based on: CCMSLIB00000847550] NA 338.20029 Methyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate NA 329.26874 Gymnodimine; Gymnodimine A; GYM A; C20025 508.34053 LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) NA 570.35582 Clomipramine NA 315.16314 Flurbiprofen axetil NA 331.13548 LysoPC(14:1(9Z)/0:0) NA 466.29331 RIOPROSTIL NA 355.28433 Methyl 9-tetradecynoate NA 221.19021 PE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) NA 528.30933 n-docosahexaenoylethanolamine NA 372.28969 Am-LPE(0:0/16:0) NA 616.34524 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) NA 568.33765 14-Fluoro-6-thiaheptadecanoic acid NA 307.2115 Pancopride NA 350.16202 NCGC00180261-02!1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone [IIN-based on: CCMSLIB00000845569] NA 306.13826 8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione NA 323.18911 Cer(d18:0/14:0) NA 512.50416 Cholylhistidine NA 546.35608 Sclareol oxide NA 263.2369 PE(20:3(5Z,8Z,11Z)/0:0) NA 504.30897 LysoPC(16:0/0:0) C04230 496.34004 N2-Succinyl-L-arginine; (2S)-2-(3-Carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid; C03296 275.13458 4-Keto-2-undecylpyrroline; 4-Keto-2-undecyl-4,5-dihydropyrrole; C21573 238.21651 PE(0:0/18:3(9Z,12Z,15Z)) NA 476.27517 Tecostanine; C09989 184.16981 Lupinine NA 170.1541 N-Ethyl trans-2-cis-6-nonadienamide NA 182.15414 (8R,9R,10S,13S,14S)-13-Methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene NA 245.22636 Linoleamide NA 280.26316 Cyclopropanecarboxamide, 1,2,2,3,3-pentamethyl- NA 156.13847 1-Amino-3-hydroxymethyl-5-methyl-adamantane NA 196.1698 Myxalamid S; C12157 420.31042 Hydroxychloroquine NA 336.18274 Sudan Red 7B NA 380.18807 LysoPC(18:1(9Z)/0:0) NA 522.35589 2-Naphthalenol, 1-[2-[4-[2-(dimethylphenyl)diazenyl]dimethylphenyl]diazenyl]- NA 409.20359 9,10-Epoxystearic acid NA 321.23994 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one NA 439.23687 PE(18:1(11Z)/0:0) NA 480.30868 (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone NA 336.23145 LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) NA 572.37132 Cer(d18:0/16:0) NA 540.53589 LysoPC(18:3(9Z,12Z,15Z)/0:0) NA 518.3223 1-Dehydro-9-fluoro-11-oxotestololactone; C15387 333.15099 PE(0:0/22:4(7Z,10Z,13Z,16Z)) NA 530.32474 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid NA 324.1619 LysoPC(P-16:0/0:0) NA 480.34528 (2R,4aR,7S,8S,8aR)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol NA 347.25563 LysoPE(P-16:0/0:0) NA 438.29807 LysoPC(20:2(11Z,14Z)/0:0) NA 548.37224 LysoPC(17:0/0:0) NA 510.35604 Leupeptin NA 427.3031 9-Octadecenamide, N-(2-hydroxyethyl)-, (9Z)- NA 326.30517 Benzyl viologen; C00915 339.18413 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea NA 506.32489 7-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-1-[(2-methylcyclopropyl)methyl]pyrrolo[2,3-d]pyridazine NA 340.18031 4-(4-(4-Fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-2-methoxypyrimidine NA 354.17328 LMSP00000001 NA 574.451 1-O-Hexadecyl-sn-glycero-3-phosphocholine NA 482.36109 Estrane NA 247.24226 PE(22:1(13Z)/0:0) NA 536.37231 Anthenoside A2 NA 664.43918 N-Acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine; C21747 383.16689 7-hydroxymitragynine NA 415.23676 Ptilosteroid B NA 431.20929 Cer(t18:1(6OH)/19:0(2OH)) NA 634.53827 OLEOYL-GLYCEROL NA 357.29986 2-Lysophosphatidylcholine NA 524.37192 9-Hexadecenal, (9Z)- NA 239.23714 2-Octaprenyl-6-methoxy-1,4-benzoquinone; C05813 683.54312 2'-Epi-Perindopril, (2'R)- NA 369.24022 LysoPC(P-18:0/0:0) NA 508.37691 Paspaline; C20530 422.30569 Am-LPE(0:0/18:0) NA 644.37726 LMSP00000003 NA 600.46675 3,17,20-Trihydroxypregnane NA 337.27252 1,3,7-Trimethyl-8-nonylpurine-2,6-dione NA 303.21681 S-Petasin NA 335.16665 PA(P-18:0/12:0) NA 605.45214 Octadeca-9,12-dienal NA 265.25259 Tebufenpyrad NA 334.16971 PA(P-16:0/0:0) NA 395.25571 2-Nonenal, 4-hydroxy-, (2E,4R)- NA 139.1118 2-Cyclohexylidenecyclohexanone NA 179.14323 Roxatidine acetate NA 349.211 Methyl octadec-11-enoate NA 297.27882 Capsi-amide; N-(13-Methyltetradecyl)acetamide; CAP-A; C17515 270.27911 NCGC00381435-01!13-dodecan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone [IIN-based on: CCMSLIB00000848775] NA 524.37156 Cer(d18:0/20:0) NA 596.59784 Palmitoyl Ara-C NA 482.32452 (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid NA 369.21001 Oxazolidine NA 74.06013 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine NA 550.38778 Acaranoic acid NA 329.23268 Pinnasterol NA 447.30835 PE(P-18:0/0:0) NA 466.32938 PE(0:0/22:0) NA 538.38747 27-Norcholestanehexol NA 455.33445 METABOLITES_END #END