Compound_ID Name Other_name(Kegg_name) Formula Molecular Weight RT [min] Kegg_ID KEGG_pathway HMDB_ID Lipidmaps_ID SuperClass(HMDB) Class(HMDB) SubClass(HMDB) CATEGORY(Lipidmaps) MAIN_CLASS(Lipidmaps) SUB_CLASS(Lipidmaps) mzCloud_Results mzVault_Results MassList_Results m/z neg_CM1 neg_CM2 neg_CM3 neg_CM4 neg_CM5 neg_CM6 neg_QC1 neg_QC2 neg_QC3 Com_27_neg L-(-)-Malic acid -- C4 H6 O5 134.02163 1.232 -- -- HMDB0000156 -- Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives -- -- -- Full match Full match Full match 133.01431 428927800.7 2382626.031 858877989.2 4578268.336 652486679.9 556728032.4 404804500.5 245696919.9 209741364.4 Com_38_neg Glycerophospho-N-palmitoyl ethanolamine -- C21 H44 N O7 P 453.28539 14.898 -- -- -- -- -- -- -- -- -- -- Full match Full match Full match 452.27814 25900491.42 561440070.6 11483163.72 523071838.7 14856948.95 12908151.12 498126024.8 471913187.6 438000110 Com_40_neg Adrenic acid 7,10,13,16-Docosatetraenoic acid; (7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid; Adrenic acid C22 H36 O2 332.27148 15.03 cpd:C16527 map01040 Biosynthesis of unsaturated fatty acids;map04216 Ferroptosis HMDB0002226 LMFA04000050 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Docosanoids [FA04] Other Docosanoids [FA0400] Full match Full match No results 331.26428 293953504.3 378796008.6 221229188.9 317531273.9 323393646.1 283162285.2 538966693.9 464575882.3 475543863.2 Com_102_neg DL-Mandelic acid -- C8 H8 O3 152.04743 6.767 -- -- HMDB0000703 -- Benzenoids Benzene and substituted derivatives _ -- -- -- Full match Full match Full match 151.0401 103643124.9 34664192.86 168183426 42935751.28 109266873.5 173669252 97151574.45 95202501.01 93543547.33 Com_196_neg Pseudouridine Pseudouridine C9 H12 N2 O6 244.06931 1.697 cpd:C02067 map00240 Pyrimidine metabolism HMDB0000767 -- "Nucleosides, nucleotides, and analogues" Nucleoside and nucleotide analogues _ -- -- -- Full match Full match Full match 243.06198 65435920.94 77292653.98 60593859.06 64637555.01 62185536.44 56584834.37 68320025.55 59653540.54 59078080.04 Com_213_neg Quinaldic acid 2-Quinolinecarboxylic acid; Quinaldinic acid; Quinaldic acid; 2-Quinolinecarboxylate; Quinaldate C10 H7 N O2 173.04783 4.891 cpd:C06325 -- HMDB0000842 -- Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids -- -- -- Full match Full match Full match 172.04056 53715522.84 38270493.95 50786012.4 34319883.23 67718672.68 66861136.14 54573729.25 53580929.8 59000837.79 Com_226_neg 2'-O-Methylguanosine -- C11 H15 N5 O5 297.10718 5.907 -- -- -- -- -- -- -- -- -- -- Full match Full match Full match 296.09991 61347117.94 62087870.98 58439331.84 56365248.64 57922668.04 52603445.7 60414891.77 58671118.46 57939434.2 Com_304_neg "1,2-Dipalmitoylphosphatidylglycerol" -- C38 H75 O10 P 722.51097 15.84 -- -- -- -- -- -- -- -- -- -- Full match Full match No results 721.5036 21692738.12 2989896.369 44028960.68 20457314.07 40206083.8 251533.9983 20605666.22 1334486.948 261653.5354 Com_373_neg N-Acetyl-L-phenylalanine N-Acetyl-L-phenylalanine C11 H13 N O3 207.08954 7.639 cpd:C03519 map00360 Phenylalanine metabolism HMDB0000512 -- Organic acids and derivatives Carboxylic acids and derivatives "Amino acids, peptides, and analogues" -- -- -- Full match Full match Full match 206.08228 29266931.22 1846036.536 31575142.59 2989409.945 28580529.32 28399136.05 22425823.97 19822403.87 19295163.67 Com_156_neg Adenine Adenine; 6-Aminopurine C5 H5 N5 135.05463 8.323 cpd:C00147 map00230 Purine metabolism;map01100 Metabolic pathways HMDB0000034 -- Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives -- -- -- Full match Full match Full match 134.04738 41289093.59 106944549.8 39514971.15 86835105.23 36110354.07 33209289.35 51857006.38 56178884.86 58511749.65 Com_9_neg Uridine Uridine C9 H12 N2 O6 244.06937 2.339 cpd:C00299 map00240 Pyrimidine metabolism;map01100 Metabolic pathways HMDB0000296 -- "Nucleosides, nucleotides, and analogues" Pyrimidine nucleosides _ -- -- -- Full match Full match Full match 243.06212 791356132.9 2547438305 778636281.4 2102686946 619330166.8 523753996.5 1377926310 1223381789 1132600717 Com_11_neg Docosahexaenoic acid (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; 4,7,10,13,16,19-Docosahexaenoic acid; Docosahexaenoic acid; Docosahexaenoate C22 H32 O2 328.23995 14.576 cpd:C06429 map01040 Biosynthesis of unsaturated fatty acids HMDB0002183 LMFA01031176 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Unsaturated fatty acids [FA0103] Full match Full match No results 327.23264 1287905492 2202185689 1233717452 1873867391 1236466486 1108465790 1844048038 1783724592 1764624066 Com_1_neg Stearic acid Octadecanoic acid; Stearate; Stearic acid C18 H36 O2 284.2713 15.351 cpd:C01530 map00061 Fatty acid biosynthesis;map01040 Biosynthesis of unsaturated fatty acids HMDB0000827 LMFA01010018 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Full match No results Full match 283.2641 10129056302 9258699419 7032346313 10264478712 10333881370 8287819152 13038901949 12465696813 12084068996 Com_3_neg Elaidic acid (9E)-Octadecenoic acid; 9-Octadecenoic acid, (E)-; (E)-Oleic acid; D9-trans-Octadecenoic acid; 9-trans-Octadecenoic acid; trans-D9-Octadecenoic acid; trans-9-Octadecenoic acid; trans-Elaidic acid; trans-Oleic acid; Elaidic acid; Acide elaidique; Elaidinsaure C18 H34 O2 282.25568 14.997 cpd:C01712 -- HMDB0000573 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- Full match No results No results 281.24854 11818308450 4739140087 9811192487 4254368783 11723848987 10793689196 12156782525 11046914240 9903193998 Com_5_neg 16-Hydroxyhexadecanoic acid -- C16 H32 O3 254.22452 14.514 -- -- HMDB0006294 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- Invalid mass No results No match 253.21722 1008384090 4852109416 809147840.3 4604149568 810984620.7 804086801.3 2393064241 2282641228 2445572421 Com_15_neg "8Z,11Z,14Z-Eicosatrienoic acid" -- C20 H34 O2 306.25567 14.864 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 305.24841 1225399681 330824890.9 1602088757 508546019.3 1642744109 1431900681 1565694490 1671592824 1497377359 Com_18_neg 2-Ketohexanoic acid -- C6 H10 O3 130.06313 5.923 -- -- HMDB0001864 -- Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives -- -- -- No results No results Full match 129.05586 1287127988 202860012.3 1289915209 209312468.4 1218743271 1244483460 894856684.1 876337545.3 854294134.8 Com_30_neg 3-Hydroxydecanoic acid -- C10 H20 O3 188.14136 11.693 -- -- HMDB0002203 -- Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives -- -- -- Full match No results Full match 187.13414 40178713.49 736709128.5 35708694.84 614769634.5 32923334.45 32265984.82 263501671.5 254820030.1 247412150.6 Com_31_neg trans-10-Heptadecenoic Acid -- C17 H32 O2 268.24021 14.812 -- -- -- -- -- -- -- -- -- -- Full match No results No results 267.23294 40120219.63 722725206.1 146640364.4 609201154.3 128790358.4 27771876.94 420740873.1 411004480.7 390630453.3 Com_32_neg 11(E)-Eicosenoic Acid -- C20 H38 O2 310.28709 15.459 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 309.27982 395508747.5 371237053.3 354989696.2 384459535.4 499594595 430749474.6 706509861.5 682576516.8 623726229.1 Com_36_neg Thymidine Thymidine; Deoxythymidine C10 H14 N2 O5 302.11122 5.886 cpd:C00214 map00240 Pyrimidine metabolism;map01100 Metabolic pathways HMDB0000273 -- "Nucleosides, nucleotides, and analogues" Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides -- -- -- No results Invalid mass No results 301.10394 384138084.7 569508996 385234530.6 478507038.7 363052906.5 328425392.9 405136535.8 407764650.8 433198365.4 Com_47_neg "11(Z),14(Z)-Eicosadienoic Acid" -- C20 H36 O2 308.27145 15.145 -- -- -- -- -- -- -- -- -- -- Full match No results No results 307.26431 343349487.5 188607201.9 285816774.3 180235748.7 374272986 331874669.7 434809857.1 412138035.4 387924507.4 Com_50_neg LPG 16:0 -- C22 H45 O9 P 484.27992 14.498 -- -- -- LMGP04050008 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match No results 483.27264 23908300.7 409354554.2 12839076.87 348506437.9 15606246.82 13325798.72 311335911.7 289749438.2 287683802.5 Com_60_neg Imidazoleacetic acid Imidazole-4-acetate; Imidazoleacetic acid; 4-Imidazoleacetate C5 H6 N2 O2 126.043 3.441 cpd:C02835 map00340 Histidine metabolism HMDB0002024 -- Organoheterocyclic compounds Azoles Imidazoles -- -- -- Full match No results Full match 125.03573 228215162.6 271660172.8 304013552.2 341326036 186022064.7 154055164.2 263762658.9 266489465.3 260161637.1 Com_61_neg Arachidic acid Icosanoic acid; Eicosanoic acid; Arachidic acid C20 H40 O2 312.30277 15.848 cpd:C06425 map01040 Biosynthesis of unsaturated fatty acids HMDB0002212 LMFA01010020 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Full match No results Full match 311.29556 230247482.4 321595954.4 156999697.1 318638983.5 130507188.9 126741837.2 335874626.4 305434845.5 289547022.1 Com_65_neg PG (16:0/16:1) -- C38 H73 O10 P 720.495 14.63 -- -- -- -- -- -- -- -- -- -- No results Full match No results 719.48767 1977161.771 758403.0521 1853619.557 137923068.5 310023442 3120824.483 1581341.837 1501586.308 2628761.39 Com_68_neg "all-cis-4,7,10,13,16-Docosapentaenoic acid" -- C22 H34 O2 330.25576 14.825 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 329.24844 140561697.8 222041799.5 167979245.1 173313213.4 166637403.2 149721785 223663112.8 273400832.4 263879395.8 Com_70_neg 3-Methyl-2-oxobutanoic acid 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutyric acid; 3-Methyl-2-oxobutanoate; 2-Oxo-3-methylbutanoate; 2-Oxoisovalerate; 2-Oxoisopentanoate; alpha-Ketovaline; 2-Ketovaline; 2-Keto-3-methylbutyric acid C5 H8 O3 116.0474 2.696 cpd:C00141 map00280 Valine, leucine and isoleucine degradation;map00290 Valine, leucine and isoleucine biosynthesis;map00770 Pantothenate and CoA biosynthesis;map01100 Metabolic pathways;map01210 2-Oxocarboxylic acid metabolism;map01230 Biosynthesis of amino acids HMDB0000019 -- Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives -- -- -- No results No results Full match 115.04015 263292502 60662248.24 240724562.5 62192429.5 227474060.4 197645998.1 160607542.4 184708256.7 145410460.2 Com_75_neg alpha-Ketoglutaric acid 2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid C5 H6 O5 146.02172 1.225 cpd:C00026 map00020 Citrate cycle (TCA cycle);map00040 Pentose and glucuronate interconversions;map00053 Ascorbate and aldarate metabolism;map00220 Arginine biosynthesis;map00250 Alanine, aspartate and glutamate metabolism;map00340 Histidine metabolism;map00430 Taurine and hypotaurine metabolism;map00471 D-Glutamine and D-glutamate metabolism;map00630 Glyoxylate and dicarboxylate metabolism;map00650 Butanoate metabolism HMDB0000208 -- Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives -- -- -- No results No results Full match 145.01442 223062084.9 2537674.652 232655301.4 6667107.738 248902680.2 190568758.4 153638352.3 139189411 140505338.7 Com_78_neg PE (18:0/16:1) -- C39 H76 N O8 P 717.53178 16.21 -- -- -- -- -- -- -- -- -- -- No results Full match No results 716.52429 111083632.2 112253394.7 9620300.627 4839904.151 99393186.87 211722907.7 117839102.4 238627466.8 1663699.043 Com_85_neg Docosatrienoic acid -- C22 H38 O2 334.2872 15.326 -- -- HMDB0002823 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- Full match No results No results 333.28006 88246603.45 121458267.3 71466589.88 136998632.7 112644509.5 93540918.74 210393171.2 198346966.8 179254853.3 Com_92_neg Docosanoic acid Docosanoic acid; Docosanoate; Behenic acid C22 H44 O2 340.33412 16.408 cpd:C08281 map01040 Biosynthesis of unsaturated fatty acids HMDB0000944 LMFA01010022 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Full match No results No results 339.32672 132434848.8 183862756.8 92557883.15 193597693.2 61962309.68 73520487.31 178110755.2 165819750.6 147707436 Com_104_neg Methylmalonate Methylmalonate; Methylmalonic acid C4 H6 O4 118.02674 1.232 cpd:C02170 map00240 Pyrimidine metabolism;map00280 Valine, leucine and isoleucine degradation;map00640 Propanoate metabolism HMDB0000202 -- Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives -- -- -- No results No results Full match 117.01942 130286739.2 9496393.915 134873457.7 12038427.47 118873990.2 172519860.7 85647257.36 92784753.4 97510014.99 Com_110_neg Erucic acid Erucic acid; (13Z)-Docosenoic acid; cis-13-Docosenoic acid C22 H42 O2 338.31864 15.97 cpd:C08316 map01040 Biosynthesis of unsaturated fatty acids HMDB0002068 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- Full match No results Full match 337.31146 62420180.43 121400018.2 47614482.72 117019488.9 65084745.72 54849585.18 152625590.4 135308120.4 137855376.7 Com_130_neg cis-2-Decenoic acid -- C10 H18 O2 170.13079 12.31 -- -- HMDB0010726 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- Full match No results No results 169.12354 23292308.12 126217469.4 19422063.49 79710231.74 20267107.22 19795002.24 52678455.97 49457600.59 50472155.24 Com_131_neg Lignoceric Acid Tetracosanoic acid; Lignoceric acid C24 H48 O2 368.36532 14.818 cpd:C08320 map01040 Biosynthesis of unsaturated fatty acids HMDB0002003 LMFA01010024 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Full match No results No results 367.35818 120864899.1 83203111.71 124683640.4 93788103.32 119266967.1 8395903.723 121358678.9 58535064.88 35838420.69 Com_137_neg Methyl beta-D-galactopyranoside Methyl beta-D-galactoside; Methyl beta-D-galactopyranoside C7 H14 O6 194.07904 1.559 cpd:C03619 map02010 ABC transporters -- -- -- -- -- -- -- -- No results No results Full match 193.07191 54030194.71 109787604 58765055.78 51493972.14 53523899.57 60251602.06 56081407.26 33401176.13 120744466.3 Com_139_neg LPC 18:0 -- C26 H54 N O7 P 583.38521 15.494 -- -- -- LMGP01050076 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 582.37799 36324854.42 89398677.31 31777108.85 86594884.89 34876267.02 33457985.09 119864480.8 113336160.9 111854466.2 Com_144_neg "13,14-Dihydro prostaglandin E1" -- C20 H36 O5 338.24327 14.876 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 337.23605 81446523.36 78157792.28 77163322.54 111441508.5 107292601.7 93150880.97 104044069.1 115761141.4 113506139.7 Com_148_neg Prostaglandin A1 ethyl ester -- C22 H36 O4 364.25902 14.998 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 363.25171 105116476.7 45848043.15 100307364.1 49790692.65 113033861.3 111374992.9 104879951.8 109459252.2 102107993.3 Com_149_neg N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide -- C19 H17 Cl N2 O2 S 372.06678 10.708 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 371.05948 62221750.17 61713335.79 63615898.09 51406375.06 112734353.2 95635991.28 81257798.14 78710988.81 73825810.32 Com_157_neg Nervonic acid (15Z)-Tetracosenoic acid; Nervonic acid; (Z)-15-Tetracosenoic acid C24 H46 O2 366.34978 16.526 cpd:C08323 map01040 Biosynthesis of unsaturated fatty acids HMDB0002368 LMFA01030092 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Unsaturated fatty acids [FA0103] Full match No results Full match 365.34256 45868784.92 106656316.7 29731985.68 97361016.97 32583994.43 36360543.22 83137752.53 84790980.79 77018885.59 Com_162_neg Ethyl chrysanthemumate -- C12 H20 O2 196.14641 12.84 -- -- -- -- -- -- -- -- -- -- No results No results Full match 195.13911 8325502.419 100716618.7 7372632.557 73394744.76 6304222.778 6105529.874 39791725.63 33753041.22 34408619.53 Com_163_neg (¡À)19(20)-DiHDPA -- C22 H34 O4 362.24338 14.688 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 361.23615 92561012.96 15533214.68 98890700.77 16594865.86 96052960.6 86394354.19 64994811.59 77258257.02 78284381.75 Com_173_neg LPE 18:1 -- C23 H46 N O7 P 479.30109 15.011 -- -- -- LMGP02050064 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match Full match 478.29398 6988674.509 91493916.5 3117621.898 85654029.42 5693959.274 5867304.155 88025716.35 77379428.42 71882294 Com_177_neg PG (16:0/17:1) -- C39 H75 O10 P 734.51088 15.715 -- -- -- -- -- -- -- -- -- -- No results Full match No results 733.50372 39573171.67 7991890.641 88689667.25 32684206.16 68993266.62 1558487.198 42658201.23 3984729.381 1727345.208 Com_179_neg 12-Hydroxydodecanoic acid 12-Hydroxydodecanoic acid; omega-Hydroxydodecanoic acid C12 H24 O3 216.17259 12.876 cpd:C08317 -- HMDB0002059 -- Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives -- -- -- Full match No results No results 215.16531 5900796.225 85240804.64 4020335.228 71860805.81 5336157.972 4555770.636 34877639.92 31353253.74 30972441.14 Com_189_neg LPC 16:0 -- C24 H50 N O7 P 555.35363 14.97 -- -- -- LMGP01050113 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 554.34619 21622429.88 32587302.56 15662576.89 30616629.06 27745604.28 25528994.09 72065859.47 80143511.7 68229036.24 Com_217_neg cholesteryl sulfate -- C27 H46 O4 S 466.31173 15.756 -- -- HMDB0000653 LMST05020016 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Sterol Lipids [ST] Steroid conjugates [ST05] Sulfates [ST0502] No results No results Full match 465.3045 22491597.5 40714424.13 12023917.62 29033933.69 4828101.427 4236778.812 65363345.93 59150349.97 57744251.4 Com_224_neg D-Glucuronic acid D-Glucuronic acid C6 H10 O7 194.0427 1.359 cpd:C16245 -- HMDB0000127 -- Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates -- -- -- No results No results Full match 193.03525 63299667.25 27897829.15 62573868.67 5963137.618 6710032.784 49323495.63 63640942.61 5352033.471 55324813.3 Com_225_neg (+/-)12(13)-DiHOME -- C18 H34 O4 296.235 13.447 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No match 295.22766 47668526.98 51648156.82 47557471.64 43201878 45814504.56 31440004.51 60917573.32 55823986.59 62539589.78 Com_229_neg D-Mannitol 1-phosphate D-Mannitol 1-phosphate C6 H15 O9 P 262.04897 17.031 cpd:C00644 map00051 Fructose and mannose metabolism -- -- -- -- -- -- -- -- Invalid mass No results No results 261.0416 28535020.88 42216582.39 7491076.376 21968589.92 33887474.04 59587993.1 28693084.74 16584718.36 28134144.8 Com_237_neg PG (18:0/16:1) -- C40 H77 O10 P 748.52665 16.071 -- -- -- -- -- -- -- -- -- -- No results Full match No results 747.51941 26898218.1 2578353.41 58108373.65 27211008.62 54584183.03 282590.0464 29355908.63 1751637.572 257261.5041 Com_240_neg Hippuric acid Hippurate; Hippuric acid; N-Benzoylglycine; Benzoylaminoacetic acid C9 H9 N O3 179.05832 2.371 cpd:C01586 map00360 Phenylalanine metabolism HMDB0000714 -- Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives -- -- -- No results No results Full match 178.05104 11605189.12 53207209.89 12909600.19 57849995.15 10324435.64 11123359.05 30463468.71 30166982.53 27278862.08 Com_249_neg Melanin Melanin C18 H10 N2 O4 318.06503 1.206 cpd:C05606 map04916 Melanogenesis HMDB0004068 -- Benzenoids Anthracenes _ -- -- -- No results No results Full match 317.0575 54392156.42 54575403.7 46757461.75 38122421 44624516.61 40058553.58 45611451.68 50375640.75 46219282.46 Com_250_neg Lysopc 17:0 -- C25 H52 N O7 P 509.34808 15.497 -- -- -- -- -- -- -- -- -- -- No results No results Full match 508.34085 15551735.38 38062504.84 13672158.44 32702722.86 14194908.82 11672364.4 54088490.86 48540703.36 49181305.7 Com_259_neg "13Z,16Z-Docosadienoic Acid" -- C22 H40 O2 336.30295 15.6 -- -- -- -- -- -- -- -- -- -- Full match No results No results 335.29575 18783938.42 27872631.35 16110826.73 31372336.52 24300179.71 20159930.32 52998831.81 48448218.37 46426391.35 Com_263_neg 2'-O-Methyluridine -- C10 H14 N2 O6 258.08526 5.554 -- -- -- -- -- -- -- -- -- -- No results Full match Full match 257.07813 51464996.79 37700229.15 44802311.53 33919374.17 45155964.19 38777876.51 43781335.03 41272314.78 35408390.86 Com_266_neg LPG 18:1 -- C24 H47 O9 P 510.2957 14.602 -- -- -- LMGP04050006 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match Full match 509.28842 2733980.544 50845037.91 1465129.231 50360090.29 2709685.207 2020754.408 38442327.21 41309181.62 37039758.35 Com_279_neg PE (16:1/18:1) -- C39 H74 N O8 P 715.5161 16.938 -- -- -- -- -- -- -- -- -- -- No results Full match No results 714.50891 349174.0926 340403.4717 350489.5363 24610409.34 47787552.06 316310.4986 326602.1434 324402.7008 320870.8048 Com_281_neg 8-iso-15-keto Prostaglandin F2¦Á -- C20 H32 O5 388.1957 6.104 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 387.18842 4740933.155 47770336.24 3587057.172 35001741.64 4879756.676 4166661.187 16970479.11 9988584.077 14671274.36 Com_283_neg PG (16:1/18:1) -- C40 H75 O10 P 746.51083 15.252 -- -- -- -- -- -- -- -- -- -- No results Full match No results 745.5036 24349592 2139137.219 47525619.61 1068780.714 1327082.818 373549.0085 23508834.47 684461.4495 609432.6127 Com_291_neg SDMA -- C8 H18 N4 O2 202.14286 1.717 -- -- HMDB0003334 -- Organic acids and derivatives Carboxylic acids and derivatives "Amino acids, peptides, and analogues" -- -- -- No results No results Full match 201.13557 33647470.45 26424038.03 28443540.09 25723409.31 31792416.16 26477668.97 45938950.41 29707635.86 29943555.31 Com_296_neg LPG 18:0 -- C24 H49 O9 P 512.3114 14.919 -- -- -- LMGP04050009 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match No results 511.30408 2030736.172 45115311.3 1520165.813 42398928.15 979815.0246 917104.5849 31606428.55 28731273.08 29125919.04 Com_305_neg Homovanillic acid Homovanillate; Homovanillic acid; 3-Methoxy-4-hydroxyphenylacetate C9 H10 O4 182.05799 2.248 cpd:C05582 map00350 Tyrosine metabolism;map01100 Metabolic pathways;map04728 Dopaminergic synapse HMDB0000118 -- Benzenoids Phenols Methoxyphenols -- -- -- No results No results Full match 181.0507 35918964.84 4744226.022 43945778.15 3930927.556 35596999.11 43628885.55 28166412.15 28415592.02 28338592.51 Com_347_neg Isorhapontigenin -- C15 H14 O4 258.08527 4.959 -- -- HMDB0128522 -- Phenylpropanoids and polyketides Stilbenes _ -- -- -- Invalid mass Invalid mass No match 257.078 23599285.85 30057072.36 29176127.23 35552353.43 22735280.66 16216549.15 31214107.39 28001835.31 26634120.45 Com_350_neg L-Glutathione oxidized -- C20 H32 N6 O12 S2 612.14442 6.309 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 611.13715 12909317.02 35326610.34 12667980.93 24479868.75 10915701.12 8025049.284 19213846.14 18214177.56 16185140.92 Com_376_neg LysoPC 18:0 -- C26 H54 N O7 P 523.36386 15.502 -- -- -- -- -- -- -- -- -- -- No results No results Full match 522.35638 6861803.115 20575400.16 5042245.855 13296822.62 5047944.61 4935307.845 31332276.25 21557423.92 20225683.17 Com_381_neg PC (16:0/18:2) -- C42 H80 N O8 P 817.58411 15.556 -- -- -- LMGP01010592 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101] No results Invalid mass No results 816.57733 27630005.58 25826893.76 4890523.542 3749802.351 16375752.28 8127885.42 30960562.36 11109064.5 2504644.83 Com_420_neg PE (16:1/17:1) -- C38 H72 N O8 P 701.50045 16.54 -- -- -- -- -- -- -- -- -- -- No results Full match No results 700.49329 12381552.52 1497547.012 27699846.85 11713502.7 26069316.15 236048.6492 11885283.26 423273.1794 225781.4366 Com_421_neg (R)-3-Hydroxy myristic acid -- C14 H28 O3 244.20386 12.877 -- -- -- -- -- -- -- -- -- -- Full match No results No results 243.19655 3539881.067 27586817.66 2385681.882 23431414.57 2540185.955 2690674.35 11571828.3 11549595.5 10405978.98 Com_470_neg Lysopa 16:0 -- C19 H39 O7 P 410.24263 14.577 -- -- -- -- -- -- -- -- -- -- No results No results Full match 409.23566 10778609 23447250.3 13025476.03 21757553.28 12969519.27 11987168.38 16483727.86 20084476.48 18223378.98 Com_490_neg FAHFA (18:0/20:2) -- C38 H70 O4 590.52528 15.35 -- -- -- -- -- -- -- -- -- -- No results Full match No results 589.5177 12605942.66 10654189.92 8988003.388 17244368.56 14749838.65 10278094.39 19309628.24 21558234.04 18790727.05 Com_491_neg LPG 17:1 -- C23 H45 O9 P 496.28037 14.448 -- -- -- LMGP04050036 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match No results 495.27313 4010504.987 21476812.65 1543135.821 19589989.3 1659615.915 1881724.037 16154242.35 15562358.36 13906335.16 Com_510_neg gamma-Glutamylmethionine -- C10 H18 N2 O5 S 278.09355 1.962 -- -- HMDB0034367 -- Organic acids and derivatives Carboxylic acids and derivatives "Amino acids, peptides, and analogues" -- -- -- No results Full match No results 277.08618 18223435.71 1597365.33 15777211.55 1054780.656 18487938.93 20249597.68 13923857.4 12009196.82 2562688.635 Com_513_neg Feruloylcholine -- C15 H22 N O4 280.15471 14.692 -- -- HMDB0032800 -- Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives -- -- -- No results No results Full match 279.14734 18212752.89 384725.5048 493792.4097 1944581.532 11392270.44 442616.0372 3548015.132 9745345.016 20113350.7 Com_524_neg 13(S)-HOTrE 13(S)-HOT; (9Z,11E,15Z)-(13S)-Hydroxyoctadeca-9,11,15-trienoate; (9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid; (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid; 13(S)-HOTrE C18 H30 O3 294.21955 13.897 cpd:C16316 map00592 alpha-Linolenic acid metabolism -- -- -- -- -- -- -- -- Full match No results Full match 293.21225 4770542.084 19551703.55 3686143.17 14341006.31 3423377.529 3341216.09 10581789.02 9715590.438 10148780.62 Com_530_neg PG (16:1/16:1) -- C38 H71 O10 P 718.47938 16.552 -- -- -- LMGP04010967 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Diacylglycerophosphoglycerols [GP0401] No results Full match No results 717.4718 790392.7185 15679212.06 318235.6019 19246788.87 225011.5191 365664.3125 6837977.976 7910698.77 6888080.711 Com_535_neg Pyridoxamine Pyridoxamine; PM C8 H12 N2 O2 168.08992 2.923 cpd:C00534 map00750 Vitamin B6 metabolism;map01100 Metabolic pathways;map04977 Vitamin digestion and absorption HMDB0001431 -- Organoheterocyclic compounds Pyridines and derivatives Pyridoxamines -- -- -- No results No results Full match 167.08263 18051090.55 14569981.93 18706955.09 12649879.82 15153825.62 14571531.78 15465903.77 11878905.21 14971930.12 Com_543_neg L-Ornithine L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate C5 H12 N2 O2 132.0899 1.232 cpd:C00077 map00220 Arginine biosynthesis;map00330 Arginine and proline metabolism;map00472 D-Arginine and D-ornithine metabolism;map00480 Glutathione metabolism;map01100 Metabolic pathways;map01210 2-Oxocarboxylic acid metabolism;map01230 Biosynthesis of amino acids;map02010 ABC transporters HMDB0000214 -- Organic acids and derivatives Carboxylic acids and derivatives "Amino acids, peptides, and analogues" -- -- -- No results No results Full match 131.0826 17255656.36 18543649.73 18526117.42 17783752.5 16419421.16 16887970.76 17509504.34 16944220.18 15944599.59 Com_547_neg FAHFA (18:1/20:3) -- C38 H66 O4 586.49384 14.999 -- -- -- -- -- -- -- -- -- -- No results Full match No results 585.48657 18322954.62 2742367.814 15373941.53 3159837.45 16705468.87 15888834.47 17579628.54 16597095.17 14913187.15 Com_550_neg 5-Methyldeoxycytidine -- C10 H15 N3 O4 241.10619 4.948 -- -- HMDB0002224 -- "Nucleosides, nucleotides, and analogues" Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides -- -- -- Full match No results Full match 240.09895 18182701.89 16157275.75 14415981.87 13514730.89 17157516.27 13820058.24 16136500.67 16050735.39 14373078.9 Com_556_neg LPC 18:1 -- C26 H52 N O7 P 581.36969 15.098 -- -- -- LMGP01050138 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 580.36273 6039141.547 9984738.152 4059434.731 9299097.732 9195261.941 8152241.155 18046837.82 17893696.64 17785567.05 Com_566_neg FAHFA (16:0/18:2) -- C34 H62 O4 534.46235 14.874 -- -- -- -- -- -- -- -- -- -- No results Full match No results 533.45532 8967184.043 8212131.463 8457429.2 15599273.59 15312136.55 10747032.89 17419409.84 16944059.9 16940595.2 Com_627_neg Hesperetin Hesperetin; 3',5,7-Trihydroxy-4'-methoxyflavanone C16 H14 O6 302.08154 11.693 cpd:C01709 -- HMDB0005782 LMPK12140003 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Polyketides [PK] Flavonoids [PK12] Flavanones [PK1214] Invalid mass No results No results 301.07428 839064.8884 14581489.42 452416.5672 11067346.68 415053.4593 469650.9406 4113795.182 4080476.712 3483372.532 Com_628_neg FAHFA (18:2/20:4) -- C38 H62 O4 582.46287 14.687 -- -- -- -- -- -- -- -- -- -- No results Full match No results 581.45557 14197032.23 365038.2121 14581282.65 356553.3739 9943566.677 10754587.75 7953696.626 7489498.783 7070513.681 Com_667_neg Deoxyadenosine Deoxyadenosine; 2'-Deoxyadenosine C10 H13 N5 O3 311.12291 7.151 cpd:C00559 map00230 Purine metabolism;map01100 Metabolic pathways HMDB0000050 -- "Nucleosides, nucleotides, and analogues" Purine nucleosides _ -- -- -- No results Invalid mass No match 310.11569 621440.7967 13370636.14 437969.276 9240051.485 442495.7804 600596.1441 3922493.958 3590293.132 3055435.582 Com_670_neg PE (14:0/16:1) -- C35 H68 N O8 P 661.46898 15.568 -- -- -- -- -- -- -- -- -- -- No results Full match No results 660.46179 5334790.099 460849.7352 13249389.02 5121639.337 12044238.21 290522.7088 5516810.95 318575.826 290847.7721 Com_695_neg 6¦Á-Prostaglandin I1 -- C20 H34 O5 354.24071 12.772 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 353.23358 12252632.27 10046386.13 11384522.26 10228444.76 11226799.96 7467923.363 10098543.9 10452132.43 11449730.59 Com_699_neg cis-Aconitic acid cis-Aconitate; cis-Aconitic acid C6 H6 O6 174.01646 1.982 cpd:C00417 map00020 Citrate cycle (TCA cycle);map00630 Glyoxylate and dicarboxylate metabolism;map01100 Metabolic pathways;map01210 2-Oxocarboxylic acid metabolism HMDB0000072 -- Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives -- -- -- No results No results Full match 173.00919 4418928.077 616201.7561 4684752.057 582624.3944 12123948.93 8349915.941 3147484.963 3647955.6 5881195.319 Com_706_neg 10-Hydroxydecanoic acid 10-Hydroxydecanoic acid; 10-Hydroxydecanoate C10 H20 O3 188.14139 10.696 cpd:C02774 -- -- -- -- -- -- -- -- -- No results No results Full match 187.13412 11675392.22 6001376.858 11801719.98 5801657.983 10245754.26 10174443.25 8978477.415 10072262.33 8133721.818 Com_771_neg PE (17:1/18:1) -- C40 H76 N O8 P 729.53189 15.964 -- -- -- -- -- -- -- -- -- -- No results Full match No results 728.52448 3957173.24 3961430.583 618959.9563 288463.4388 3433144.338 7608554.09 2857828.973 10481804 310520.3311 Com_779_neg D-Phenylalanine D-Phenylalanine; D-alpha-Amino-beta-phenylpropionic acid C9 H11 N O2 165.07908 0.515 cpd:C02265 map00360 Phenylalanine metabolism;map04742 Taste transduction -- -- -- -- -- -- -- -- No results No results Full match 164.07179 3441071.739 5661108.138 3509954.39 6375508.161 3052503.995 6804653.831 2415730.097 6997784.084 10415744.17 Com_787_neg PE (18:1/18:1) -- C41 H78 N O8 P 743.5481 16.469 -- -- -- LMGP02010109 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Diacylglycerophosphoethanolamines [GP0201] No results Full match No results 742.5401 4998323.329 6201089.062 1477077.703 1074537.733 6121476.152 7768322.357 6579324.151 10228773.42 886539.9824 Com_795_neg 19-Nortestosterone -- C18 H26 O2 274.19337 13.858 -- -- HMDB0002725 LMST02010044 Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Sterol Lipids [ST] Steroids [ST02] C18 steroids (estrogens) and derivatives [ST0201] No results No results Full match 273.18604 736744.9986 9978775.838 563631.766 7028149.643 820705.575 699574.5156 3781059.973 3495900.289 3058141.594 Com_797_neg S-Adenosylhomocysteine S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine C14 H20 N6 O5 S 384.1217 5.521 cpd:C00021 map00270 Cysteine and methionine metabolism;map01100 Metabolic pathways;map01230 Biosynthesis of amino acids HMDB0000939 -- "Nucleosides, nucleotides, and analogues" 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides -- -- -- Full match No results Full match 383.11453 5379223.116 9966960.332 3484015.817 4459118.675 7582871.884 3777923.147 6194053.996 7619665.339 5888209.722 Com_807_neg Isoproterenol Isoproterenol; Isoprenaline C11 H17 N O3 211.12099 9.728 cpd:C07056 map04261 Adrenergic signaling in cardiomyocytes -- -- -- -- -- -- -- -- No results No results Full match 210.11374 5351058.468 5528009.83 9782739.427 5854234.241 7687386.653 6158224.977 6265692.177 6504766.949 5960947.318 Com_811_neg PE (16:0/15:1) -- C36 H70 N O8 P 675.48454 16.135 -- -- -- -- -- -- -- -- -- -- No results Full match No results 674.47742 4022619.822 458167.4472 9697738.848 4302854.401 6636497.309 269620.0205 3866088.57 251435.1388 258154.156 Com_824_neg FAHFA (2:0/18:0) -- C20 H38 O4 342.27692 14.42 -- -- -- -- -- -- -- -- -- -- No results Full match No results 341.26981 7013574.036 5839145.395 6481716.435 6466981.506 6181829.296 6525693.697 9544228.917 9422808.592 7781024.621 Com_839_neg GlcADG (18:1-18:1) -- C45 H80 O11 796.57228 16.047 -- -- -- -- -- -- -- -- -- -- No results Full match No results 795.565 7896998.675 5635390.099 7361953.872 7669122.587 9321411.604 6545227.082 560522.7924 3791251.684 8289075.14 Com_866_neg gamma-Nonanolactone -- C9 H16 O2 156.11519 11.229 -- -- -- -- -- -- -- -- -- -- No results No results Full match 155.10797 8772060.356 2375975.551 7655374.415 2557052.183 8628098.47 6243145.11 4503049.602 4680650.017 4986562.657 Com_867_neg Deoxycholic acid Deoxycholic acid; Deoxycholate; 3alpha,12alpha-Dihydroxy-5beta-cholanate; 3alpha,12alpha-Dihydroxy-5beta-cholanic acid C24 H40 O4 392.29016 15.461 cpd:C04483 map04976 Bile secretion HMDB0000626 LMST04010040 Lipids and lipid-like molecules Steroids and steroid derivatives "Bile acids, alcohols and derivatives" Sterol Lipids [ST] Bile acids and derivatives [ST04] C24 bile acids, alcohols, and derivatives [ST0401] Invalid mass No results No results 391.28287 5325846.914 4071446.014 3803351.339 5363937.217 6688265.575 6292842.169 8757720.792 7029496.642 8347763.991 Com_873_neg (+/-)10(11)-EpDPA -- C22 H32 O3 344.23513 13.504 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 343.22781 4772348.369 8538828.724 4901886.494 5748822.891 2451898.291 3347701.856 6622231.123 5644340.095 4906065.203 Com_877_neg alpha-Farnesene alpha-Farnesene; (3E,6E)-alpha-Farnesene C15 H24 204.18778 13.77 cpd:C09665 -- HMDB0036065 -- Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids -- -- -- No results No results Full match 203.18051 516544.5316 8470325.524 502470.3646 5675600.795 656805.1673 539125.6632 2789266.172 2225876.761 2430537.389 Com_892_neg LPE 18:2 -- C23 H44 N O7 P 477.28581 14.706 -- -- -- LMGP02050041 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match Full match 476.27866 1673661.582 8154287.742 977458.3112 6099353.775 889015.5787 876155.0718 7360323.733 6802184.952 5325497.057 Com_911_neg L-Ascorbate Ascorbate; Ascorbic acid; L-Ascorbate; L-Ascorbic acid; Vitamin C C6 H8 O6 176.03204 0.032 cpd:C00072 map00053 Ascorbate and aldarate metabolism;map00480 Glutathione metabolism;map01100 Metabolic pathways;map04066 HIF-1 signaling pathway;map04977 Vitamin digestion and absorption HMDB0000044 -- Organoheterocyclic compounds Dihydrofurans Furanones -- -- -- No results No results Full match 175.02475 7907295.778 25675.34942 1074388.448 4567534.881 2117684.226 8983.937565 1304993.003 2487.860708 941939.8374 Com_945_neg PC (18:1e/2:0) -- C28 H56 N O7 P 609.40137 15.616 -- -- -- -- -- -- -- -- -- -- No results Invalid mass No results 608.39423 876705.1042 3542372.428 1083750.936 3483265.079 2321412.647 1422864.074 7397702.704 6944426.543 7181938.562 Com_952_neg Deoxyadenosine diphosphate (dADP) -- C10 H15 N5 O9 P2 411.02999 8.321 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 410.02289 2192840.79 7323422.567 1595638.307 4613257.246 1639347.999 1411924.408 2193876.133 2892296.802 2538585.112 Com_962_neg ent-8-iso Prostaglandin F2¦Á -- C20 H34 O5 354.23825 13.453 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 353.23108 632251.6498 6911221.568 486425.1073 7182960.981 863810.4124 645384.2238 2953375.062 3186869.773 2861547.957 Com_975_neg Hydrocortisone acetate Cortisol 21-acetate; Hydrocortisone acetate; Cortell C23 H32 O6 404.21989 11.301 cpd:C02821 -- HMDB0000063 -- Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids -- -- -- No results No results Full match 403.21259 7033928.775 6539526.09 6203740.035 5703623.113 6450908.056 6184263.882 4850830.98 6617492.58 6315304.484 Com_986_neg Cyclohexaneacetic acid -- C8 H14 O2 142.09951 10.428 -- -- HMDB0031403 -- Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids -- -- -- No results No results Full match 141.09225 2100039.213 6931561.599 1840124.408 5141812.887 1614076.08 1819463.322 2694133.357 2756653.392 2841076.379 Com_1060_neg SM (d14:1/20:0) -- C39 H79 N2 O6 P 762.58952 16.929 -- -- -- -- -- -- -- -- -- -- No results Invalid mass No results 761.58191 554180.943 347698.6461 383095.6285 6182498.536 2715856.774 328677.4622 541936.7763 674629.3346 350721.4622 Com_1073_neg 3-(3-Methoxyphenyl)propionic acid -- C10 H12 O3 180.07873 7.844 -- -- HMDB0011751 -- Phenylpropanoids and polyketides Phenylpropanoic acids _ -- -- -- No results No results Full match 179.07146 718045.9939 6044751.691 741983.1017 4456771.038 875559.0872 763123.1767 2244038.541 2173575.236 1913728.455 Com_1093_neg PE (18:0/20:4) -- C43 H78 N O8 P 767.54721 16.41 -- -- -- LMGP02010129 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Diacylglycerophosphoethanolamines [GP0201] No results Full match No results 766.53979 2928022.743 2749637.775 1056787.083 671618.0281 2424164.044 2892057.149 1948336.484 5884412.486 451243.949 Com_1098_neg PE (17:1/17:1) -- C39 H74 N O8 P 715.51623 15.442 -- -- -- -- -- -- -- -- -- -- No results Full match No results 714.50934 2487134.44 1526950.623 549769.7993 730018.8151 1541469.099 2205660.043 2173682.457 5769391 574806.3494 Com_1103_neg LPA 18:0 -- C21 H43 O7 P 438.27456 15.5 -- -- -- LMGP10050043 -- -- -- Glycerophospholipids [GP] Glycerophosphates [GP10] Monoacylglycerophosphates [GP1005] No results Full match Full match 437.26721 1118260.125 3501776.535 1197933.344 4035126.313 891925.4979 855949.768 5622450.467 5730563.047 5148509.547 Com_1142_neg N-Acetylneuraminic acid N-Acetylneuraminate; N-Acetylneuraminic acid; 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; Neu5Ac C11 H19 N O9 309.10713 7.187 cpd:C00270 map00520 Amino sugar and nucleotide sugar metabolism;map01100 Metabolic pathways HMDB0000230 -- Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates -- -- -- No results No results Full match 308.09991 1211579.086 5328779.872 1384400.139 4155564.518 1016321.233 1158602.95 2374923.341 2225471.517 2204471.424 Com_1143_neg LPC 20:0 -- C28 H58 N O7 P 611.41348 16.075 -- -- -- LMGP01050045 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 610.40594 1285996.206 4644029.465 1773623.053 5327080.222 1117410.913 1339887.541 5042409.049 5163178.666 2096797.485 Com_1237_neg PC (16:0/20:4) -- C44 H80 N O8 P 841.58412 15.173 -- -- -- LMGP01010629 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101] No results Invalid mass No results 840.57684 4555392.605 3854361.644 1340673.506 664304.8045 2688906.186 1571862.359 4171035.604 2547819.405 482580.2038 Com_1238_neg gamma-Glutamylcysteine gamma-L-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; 5-L-Glutamyl-L-cysteine; gamma-Glutamylcysteine C8 H14 N2 O5 S 250.06272 8.845 cpd:C00669 map00480 Glutathione metabolism;map01100 Metabolic pathways;map04216 Ferroptosis HMDB0001049 -- Organic acids and derivatives Carboxylic acids and derivatives "Amino acids, peptides, and analogues" -- -- -- No results No results Full match 249.05499 1946264.565 2776056.881 1688089.478 1574597.378 3400871.069 4555163.949 2921543.722 2506314.764 2551438.223 Com_1251_neg PG (16:0/18:0) -- C40 H79 O10 P 750.54217 16.791 -- -- -- LMGP04010907 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Diacylglycerophosphoglycerols [GP0401] No results Full match No results 749.53473 315930.7936 304352.341 337398.0465 1957394.742 4464156.399 300646.3164 304594.8022 285784.967 288070.2406 Com_1254_neg Nor-9-carboxy-¦Ä9-THC -- C21 H28 O4 344.19878 11.301 -- -- -- -- -- -- -- -- -- -- Full match No results No results 343.19168 4430476.334 4436632.075 4231869.585 3436897.448 4060401.913 3628804.268 4413901.828 4143135.524 4256862.758 Com_1263_neg L-Tryptophan L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid C11 H12 N2 O2 204.09 0.514 cpd:C00078 map00260 Glycine, serine and threonine metabolism;map00380 Tryptophan metabolism;map00400 Phenylalanine, tyrosine and tryptophan biosynthesis;map00970 Aminoacyl-tRNA biosynthesis;map01100 Metabolic pathways;map01210 2-Oxocarboxylic acid metabolism;map01230 Biosynthesis of amino acids;map04726 Serotonergic synapse;map04974 Protein digestion and absorption;map04978 Mineral absorption;map05143 African trypanosomiasis HMDB0000929 -- Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives -- -- -- No results No results Full match 203.08273 1145599.171 1863174.805 2285481.59 2860161.394 2442165.077 3832996.917 2049303.325 1935948.63 4375127.66 Com_1268_neg PC (16:0/18:1) -- C42 H82 N O8 P 819.5997 16.818 -- -- -- LMGP01010581 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101] No results Invalid mass No results 818.59198 1800019.658 1991709.677 592912.7171 1173622.265 4334760.733 2510760.714 2925646.83 2097715.949 465503.2871 Com_1284_neg LPC 18:2 -- C26 H50 N O7 P 579.35367 14.762 -- -- -- LMGP01050137 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 578.34601 1741787.364 1899209.076 1235105.101 1761404.999 2560586 1604368.715 4216025.036 3241483.441 3530167.336 Com_1296_neg LPG 17:0 -- C23 H47 O9 P 498.29585 14.716 -- -- -- LMGP04050033 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match No results 497.28854 1038006.87 4146539.237 973147.3986 3627218.925 846409.5804 872290.9399 3048111.926 3001064.12 3641687.553 Com_1322_neg Corchorifatty acid F -- C18 H32 O5 328.22496 11.84 -- -- HMDB0035919 -- Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives -- -- -- Full match No results No results 327.21768 2898396.736 1995682.872 2618094.17 1856570.036 3910048.733 2689734.474 2886035.02 2497632.507 2425985.919 Com_1327_neg Pentadecanoic Acid Pentadecanoic acid; Pentadecylic acid; n-Pentadecanoic acid C15 H30 O2 288.22999 12.479 cpd:C16537 -- HMDB0000826 LMFA01010015 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Invalid mass No results No results 287.22272 730229.9169 3874690.631 654315.9416 3264295.588 676423.108 839227.4066 1576497.48 1834514.855 1534255.364 Com_1373_neg FAHFA (20:3/18:2) -- C38 H64 O4 584.478 14.87 -- -- -- -- -- -- -- -- -- -- No results Full match No results 583.47113 2970944.233 782160.2479 2553035.382 713092.1294 3579962.769 2945411.942 2339386.372 2846593.397 3465771.347 Com_1439_neg LPG 22:6 -- C28 H45 O9 P 556.28008 14.272 -- -- -- LMGP04050016 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match No results 555.27252 1445146.805 1778590.753 860496.4897 1662338.607 1604879.529 1241153.752 3025911.449 3289635.443 2807284.049 Com_1440_neg LPC 22:0 -- C30 H62 N O7 P 639.44797 16.75 -- -- -- LMGP01050053 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 638.44104 1661442.111 3287647.512 1567394.333 3212796.933 856758.3337 959704.7515 2210549.623 2959221.599 2330421.285 Com_1443_neg LPE 14:0 -- C19 H40 N O7 P 425.25489 14.386 -- -- -- LMGP02050033 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match Full match 424.24768 382035.319 3267493.307 226919.3095 1979674.784 235050.5845 226232.8429 2599629.638 1725450.4 1631321.3 Com_1451_neg Taurochenodeoxycholic acid Taurochenodeoxycholate; Taurochenodeoxycholic acid; Chenodeoxycholoyltaurine C26 H45 N O6 S 499.29637 13.163 cpd:C05465 map00120 Primary bile acid biosynthesis;map04976 Bile secretion;map04979 Cholesterol metabolism HMDB0000951 LMST05040005 Lipids and lipid-like molecules Steroids and steroid derivatives "Bile acids, alcohols and derivatives" Sterol Lipids [ST] Steroid conjugates [ST05] Taurine conjugates [ST0504] Full match No results No results 498.28909 3012077.59 3223409.248 2754625.931 2257878.371 2385498.936 2381183.066 2717539.923 2374796.334 2718404.694 Com_1461_neg LPE 22:0 -- C27 H56 N O7 P 537.37933 16.492 -- -- -- LMGP02050054 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match No results 536.3717 1936587.934 3066386.198 1183838.07 3185075.54 531480.1875 578192.423 2338222.117 2332153.297 2132307.051 Com_1478_neg FAHFA (16:1/18:3) -- C34 H58 O4 530.43049 14.514 -- -- -- -- -- -- -- -- -- -- No results Invalid mass No results 529.42322 180993.8799 2079126.042 163282.2844 3114395.329 152214.77 143715.7533 395808.5057 372654.264 612086.4694 Com_1491_neg "N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,2-dimethylpropanamide" -- C9 H14 Br N3 O 259.03033 10.257 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 258.02304 1906943.899 2298671.177 1673767.068 2157960.913 3052645.402 2987384.457 2498122.151 2397667.118 2205766.525 Com_1498_neg LPE 20:4 -- C25 H44 N O7 P 501.28526 14.654 -- -- -- LMGP02050067 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match No results 500.27798 1483414.773 1644844.817 877632.2465 1090101.696 1219388.115 858810.0408 2507720.909 3019379.394 2371119.258 Com_1503_neg Prostaglandin F3¦Á Prostaglandin F3alpha C20 H32 O5 398.22752 7.054 cpd:C06476 -- -- -- -- -- -- -- -- -- Invalid mass No results No results 397.22015 2636817.966 2689462.302 2993491.306 1606163.748 2118839.607 2415888.118 2435669.005 1913147.922 2338930.373 Com_1531_neg SM (d14:1/22:0) -- C41 H83 N2 O6 P 790.62152 16.478 -- -- -- -- -- -- -- -- -- -- No results Invalid mass No results 789.61389 1605493.451 2832550.641 534837.831 345609.2374 2046385.721 515444.8566 2756775.887 605641.827 348140.3889 Com_1548_neg LPC 22:1 -- C30 H60 N O7 P 637.43295 16.188 -- -- -- LMGP01050141 -- -- -- Glycerophospholipids [GP] Glycerophosphocholines [GP01] Monoacylglycerophosphocholines [GP0105] No results Invalid mass No results 636.42609 573160.9387 1636519.084 555347.7355 1298943.204 492604.7257 280802.03 2654768.483 2784739.87 2499333.554 Com_1553_neg LPG 18:2 -- C24 H45 O9 P 508.28008 14.331 -- -- -- LMGP04050014 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Monoacylglycerophosphoglycerols [GP0405] No results Full match No results 507.27246 1233954.255 2728955.844 887360.4242 1917185.496 1276451.468 1107462.676 2557389.986 2550142.277 2437626.362 Com_1589_neg PE (16:0/17:0) -- C38 H76 N O8 P 705.53122 16.68 -- -- -- LMGP02011227 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Diacylglycerophosphoethanolamines [GP0201] No results Full match No results 704.52362 913191.6707 1285763.894 353344.9405 331891.3247 770056.6927 2632868.107 893666.236 2402335.605 280368.4338 Com_1602_neg N-(4-chlorophenethyl)-N'-(4-chlorophenyl)urea -- C15 H14 Cl2 N2 O 354.0562 0.518 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 353.04907 653352.6213 822370.2206 1033401.663 962385.2799 1434642.841 1590457.452 960879.4074 1049853.982 2587143.052 Com_1641_neg Cannabigerolic acid -- C22 H32 O4 360.22768 14.43 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 359.22049 2179537.872 723854.4761 2447100.871 717328.03 2176414.624 2096691.372 1697271.9 1945352.107 1569714.23 Com_1676_neg (¡À)12(13)-DiHOME -- C18 H34 O4 314.24583 12.525 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 313.23856 1793125.236 2316674.092 1553997.968 1944577.512 1571259.623 1580485.943 2000616 1797632.319 1613585.753 Com_1711_neg LPI 16:0 -- C25 H49 O12 P 572.29659 14.468 -- -- -- LMGP06050002 -- -- -- Glycerophospholipids [GP] Glycerophosphoinositols [GP06] Monoacylglycerophosphoinositols [GP0605] No results Full match No results 571.28943 859637.0512 1609080.708 658096.7652 1389848.347 805868.1283 1055718.753 2216726.508 2141165.547 1792314.844 Com_1719_neg PG (18:1/18:1) -- C42 H79 O10 P 774.54246 16.23 -- -- -- LMGP04010985 -- -- -- Glycerophospholipids [GP] Glycerophosphoglycerols [GP04] Diacylglycerophosphoglycerols [GP0401] No results Full match No results 773.53479 1388572.571 358918.6659 2102190.707 1173592.759 2185413.464 285163.1991 1279340.365 554692.1016 274148.6305 Com_1754_neg PG (14:0/16:1) -- C36 H69 O10 P 692.46363 16.453 -- -- -- -- -- -- -- -- -- -- No results Full match No results 691.45667 216829.2654 2094559.01 207407.7221 1807928.962 191535.8156 186598.4953 693187.2098 617574.0422 786533.442 Com_1758_neg PE (16:1/18:2) -- C39 H72 N O8 P 713.49966 16.117 -- -- -- -- -- -- -- -- -- -- No results Full match No results 712.49225 797280.4195 276382.256 1657102.772 999918.7665 2069181.688 295993.7265 1274885.655 276030.035 281421.766 Com_1775_neg Anthranilic acid Anthranilate; Anthranilic acid; o-Aminobenzoic acid; Vitamin L1; 2-Aminobenzoate C7 H7 N O2 137.04773 0.161 cpd:C00108 map00380 Tryptophan metabolism;map00400 Phenylalanine, tyrosine and tryptophan biosynthesis;map01100 Metabolic pathways;map01230 Biosynthesis of amino acids HMDB0001123 -- Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives -- -- -- No results No results Full match 136.04045 1403724.438 1973.211065 1986.141206 874173.2755 443758.7011 252789.2022 2001065.44 2001.418902 12630.89748 Com_1828_neg Pentacosanoic acid -- C25 H50 O2 382.38098 15.289 -- -- HMDB0002361 LMFA01010025 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Full match No results No results 381.37375 352878.6021 650800.2368 554208.9021 1521147.278 1292497.799 1861236.308 516748.3777 774567.2344 759530.9716 Com_1843_neg LPE 15:1 -- C20 H40 N O7 P 437.25408 14.27 -- -- -- LMGP02050015 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match No results 436.2468 207533.5464 1450109.269 206718.4924 1798662.961 175872.2347 191036.8237 981902.6022 927416.2383 1249877.379 Com_1880_neg (+/-)19(20)-DiHDPA -- C22 H34 O4 362.24573 13.04 -- -- -- -- -- -- -- -- -- -- Full match No results No results 361.23889 924127.1689 1667005.128 947221.3274 1529068.546 617979.5559 630202.9061 1355734.734 1283454.594 1143401.579 Com_1889_neg "N-[4-(2,6-dimethylmorpholino)phenyl]-N'-(2-thienylmethyl)thiourea" -- C18 H23 N3 O S2 361.13154 11.036 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 360.12427 1139095.673 570703.7054 833636.3229 486486.9239 1414155.163 1639075.564 1048910.27 1197565.767 951644.7592 Com_1898_neg "D-Glucosyl-beta-1,1-N-palmitoyl-D-erythro-sphingosine" -- C40 H77 N O8 699.56571 16.179 -- -- -- -- -- -- -- -- -- -- Full match No results No results 698.55829 1404168.052 771745.7776 1620784.036 1113461.663 914722.1131 370633.6553 1248136.815 437939.5037 292413.4347 Com_1951_neg "2,3-dinor Prostaglandin E1" -- C18 H30 O5 308.20241 14.461 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 307.19513 1501691.813 452121.0762 234259.3437 280843.7148 364989.5528 259339.245 389398.9219 563669.5118 277811.3748 Com_1958_neg N1-(4-cyclohexylphenyl)-2-[(4-methylphenyl)thio]acetamide -- C21 H25 N O S 375.14696 12.589 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 374.13943 810791.3281 455710.7792 723316.1062 336676.4378 1257465.721 1480170.037 1125402.617 822466.7034 760463.0105 Com_1993_neg Xanthurenic Acid Xanthurenic acid; Xanthurenate C10 H7 N O4 205.03747 14.817 cpd:C02470 map00380 Tryptophan metabolism HMDB0000881 -- Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids -- -- -- No results No results Full match 204.0302 75520.73653 164476.3516 429495.5737 176496.0942 166044.5076 136853.7437 1401726.424 127867.5416 180427.0679 Com_1995_neg Sinigrin Sinigrin; 2-Propenyl glucosinolate C10 H16 K N O9 S2 396.99147 0.574 cpd:C08427 -- HMDB0034070 -- Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates -- -- -- No results No results Full match 395.98389 649632.2344 872667.1041 930288.6917 779222.5169 1168631.185 1398376.47 604429.6226 696210.0256 346188.1788 Com_2005_neg Flavin Adenine Dinucleotide FAD; Flavin adenine dinucleotide C27 H33 N9 O15 P2 785.15816 7.176 cpd:C00016 map00740 Riboflavin metabolism;map01100 Metabolic pathways;map04977 Vitamin digestion and absorption HMDB0001248 -- "Nucleosides, nucleotides, and analogues" Flavin nucleotides _ -- -- -- No results No results Full match 784.15088 553602.1666 1370001.533 860646.7624 980472.3713 426788.3756 572088.4024 685280.6479 817415.3951 844224.6716 Com_2007_neg 2-Methylpentanedioic acid -- C6 H10 O4 146.05792 0.075 -- -- HMDB0000422 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- No results No results Full match 191.05612 509.608422 191175.5713 660.4377889 489.4001305 503.4951806 493.743921 1369275.453 491.3742913 487.6139979 Com_2020_neg ¦¤17-6-keto prostaglandin F1¦Á -- C20 H32 O6 414.22529 12.674 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 413.21835 1073331.835 369922.7204 1334220.981 388218.0843 1086133.522 1040957.342 1245677.957 929794.1835 814531.9588 Com_2050_neg "3-(3,4-Dihydroxyphenyl)-2-Methylalanine" -- C10 H13 N O4 211.0847 0.012 -- -- -- -- -- -- -- -- -- -- No results No results Full match 210.07753 1279810.244 651629.3372 853483.9339 1064413.505 256290.3913 200010.1493 240310.3163 8176.196306 473953.6489 Com_2300_neg ¦Á-Cyclodextrin -- C36 H60 O30 1944.63162 17.029 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 971.30853 20065.47195 18425.10208 20839.80802 53378.83579 62072.97336 66415.99875 19994.04929 758827.654 19970.65206 Com_2377_neg Levodopa 3,4-Dihydroxy-L-phenylalanine; L-Dopa; 3-Hydroxy-L-tyrosine; L-beta-(3,4-Dihydroxyphenyl)alanine; Levodopa; Dihydroxy-L-phenylalanine C9 H11 N O4 197.06904 0.033 cpd:C00355 map00350 Tyrosine metabolism;map01100 Metabolic pathways;map04728 Dopaminergic synapse;map04917 Prolactin signaling pathway;map05012 Parkinson's disease;map05030 Cocaine addiction;map05031 Amphetamine addiction;map05034 Alcoholism HMDB0000181 -- Organic acids and derivatives Carboxylic acids and derivatives "Amino acids, peptides, and analogues" -- -- -- No results No results Full match 196.06177 550054.7426 4868.054621 101330.1623 357449.5554 217307.0091 1823.709826 625959.9364 241.390408 95231.98394 Com_2400_neg 5-Hydroxymethyluracil 5-Hydroxymethyluracil C5 H6 N2 O3 142.03784 0.012 cpd:C03088 -- HMDB0000469 -- Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives -- -- -- No results No results Full match 141.03052 10804.96453 477540.2466 133570.8125 136919.2417 203511.2969 590011.0927 115300.002 7913.703724 555873.5669 Com_2475_neg dUTP dUTP; 2'-Deoxyuridine 5'-triphosphate C9 H15 N2 O14 P3 467.97419 0.53 cpd:C00460 map00240 Pyrimidine metabolism;map01100 Metabolic pathways HMDB0001191 -- "Nucleosides, nucleotides, and analogues" Pyrimidine nucleotides Pyrimidine deoxyribonucleotides -- -- -- No results No results Full match 512.97217 140084.7734 128329.3942 205287.1186 162414.7364 234654.092 467763.1395 169163.3014 163552.7473 70507.04542 Com_2502_neg Malonic acid Malonate; Malonic acid; Propanedioic acid C3 H4 O4 104.01102 0.012 cpd:C00383 map00240 Pyrimidine metabolism;map00410 beta-Alanine metabolism HMDB0000691 LMFA01170041 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Dicarboxylic acids [FA0117] No results No results Full match 103.0037 409263.3762 242254.3475 81828.08784 238762.5747 103434.8681 261413.1796 73702.5241 8218.041886 252337.1076 Com_2551_neg Deoxyribose 5-Phosphate -- C5 H11 O7 P 214.02411 0.52 -- -- HMDB0001031 -- Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates -- -- -- No results No results Full match 213.01662 224859.8009 183252.0505 288914.3727 223540.1235 164525.1663 345101.6555 39912.07886 177508.2943 91232.88708 Com_2632_neg (+)-alpha-Lipoic acid -- C8 H14 O2 S2 206.0428 15.49 -- -- HMDB0001451 -- Organoheterocyclic compounds Dithiolanes Lipoic acids and derivatives -- -- -- No results No results Full match 205.03552 30803.9669 33594.55919 36600.10607 95706.95305 29646.81473 51603.50719 230527.9825 42575.56916 57006.44658 Com_2_neg Palmitic acid Hexadecanoic acid; Hexadecanoate; Hexadecylic acid; Palmitic acid; Palmitate; Cetylic acid C16 H32 O2 256.24013 14.876 cpd:C00249 map00061 Fatty acid biosynthesis;map00062 Fatty acid elongation;map00071 Fatty acid degradation;map01040 Biosynthesis of unsaturated fatty acids;map01100 Metabolic pathways;map01212 Fatty acid metabolism HMDB0000220 LMFA01010001 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] Full match No results No results 255.23296 8856611325 9078553163 7803169554 10446974390 10944495330 9252300765 12856874162 12183662213 12193833773 Com_201_neg 2'-Deoxycytidine Deoxycytidine; 2'-Deoxycytidine C9 H13 N3 O4 227.09056 2.421 cpd:C00881 map00240 Pyrimidine metabolism HMDB0000014 -- "Nucleosides, nucleotides, and analogues" Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides -- -- -- Full match No results Full match 226.08333 49082522.6 74009418.95 37226994.75 45621530.12 34528274.42 44659859.71 43192274.85 51711917.14 44534265.97 Com_53_neg Uracil Uracil C4 H4 N2 O2 112.02737 1.835 cpd:C00106 map00240 Pyrimidine metabolism;map00410 beta-Alanine metabolism;map00770 Pantothenate and CoA biosynthesis;map01100 Metabolic pathways HMDB0000300 -- Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives -- -- -- Full match No results Full match 111.02008 347594552.4 12574572.34 399733594.9 12584612.25 337817577.4 258922712.5 252917213.4 225443329.6 223881160.5 Com_22_neg PE (16:0/16:1) -- C37 H72 N O8 P 689.49988 16.688 -- -- -- -- -- -- -- -- -- -- No results Full match No results 688.49274 557441005.6 61029003.46 1131019950 607572745.3 1108969273 16419352.04 633056976 38800833.82 19070953.83 Com_8_neg 11-Dehydro thromboxane B2 -- C20 H32 O6 404.19052 6.755 -- -- -- -- -- -- -- -- -- -- Invalid mass No results No results 403.18317 54162246.44 3492994553 47159320.22 1782676525 27379326.72 12774530.32 812184503.1 585317014 362688454 Com_6_neg Arachidonic acid Arachidonate; Arachidonic acid; (5Z,8Z,11Z,14Z)-Icosatetraenoic acid; cis-5,8,11,14-Eicosatetraenoic acid C20 H32 O2 304.23999 14.645 cpd:C00219 map00590 Arachidonic acid metabolism;map00591 Linoleic acid metabolism;map01040 Biosynthesis of unsaturated fatty acids;map01100 Metabolic pathways;map04216 Ferroptosis;map04217 Necroptosis;map04270 Vascular smooth muscle contraction;map04611 Platelet activation;map04664 Fc epsilon RI signaling pathway;map04666 Fc gamma R-mediated phagocytosis;map04723 Retrograde endocannabinoid signaling;map04726 Serotonergic synapse;map04730 Long-term depression;map04750 Inflammatory mediator regulation of TRP channels;map04912 GnRH signaling pathway;map04913 Ovarian steroidogenesis;map04921 Oxytocin signaling pathway;map04923 Regulation of lipolysis in adipocytes;map04925 Aldosterone synthesis and secretion HMDB0001043 LMFA01030001 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Unsaturated fatty acids [FA0103] Full match No results Full match 303.2327 3930296673 1109620293 3758245472 744292724.1 3374225963 3174296617 3162056482 3222671944 2968232092 Com_41_neg LPE 16:1 -- C21 H42 N O7 P 451.26979 14.528 -- -- -- LMGP02050037 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match No results 450.26245 59385524.14 449358301.5 25439834.17 483911659.7 37089809.01 30967251.22 383198797.1 389646569.8 311563002.3 Com_17_neg Xanthine Xanthine C5 H4 N4 O2 152.03351 1.735 cpd:C00385 map00230 Purine metabolism;map00232 Caffeine metabolism;map01100 Metabolic pathways HMDB0000292 -- Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives -- -- -- Full match No results Full match 151.02621 1283587114 19377279.5 1316852003 15610028.92 1202900335 1012221027 845395066.6 808175520.7 798999663.6 Com_533_neg Monobutyl phthalate -- C12 H14 O4 222.08916 10.165 -- -- HMDB0013247 -- Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives -- -- -- No results No results Full match 221.08188 18935877.88 18200514.18 16998486.86 14578820.38 14959302.88 15226021.77 18587349.1 15260503.73 16485367.65 Com_559_neg 2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid -- C13 H14 N2 O3 246.10042 7.774 -- -- -- -- -- -- -- -- -- -- Full match No results Full match 245.09317 14926804.41 672290.8035 17981664.1 1194738.097 14335260.41 16215913.87 10759096.52 10098293.3 9277554.439 Com_67_neg PE (16:0/17:1) -- C38 H74 N O8 P 703.51605 15.631 -- -- -- -- -- -- -- -- -- -- No results Full match No results 702.50854 124655656.1 124595984.9 14039631.66 6538214.635 120280856.3 223369152.7 139610085.2 292979001.4 3611328.402 Com_1483_neg Tetradecanedioic acid -- C14 H26 O4 258.18333 12.091 -- -- HMDB0000872 LMFA01170018 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Dicarboxylic acids [FA0117] Full match No results Full match 257.17606 463353.0489 3088592.442 541566.2613 2026310.738 539229.8432 426333.1592 1101005.897 1106736.492 1057690.75 Com_584_neg 1-(4-Methoxyphenyl)-2-propanone -- C10 H12 O2 164.08386 10.665 -- -- HMDB0032891 -- Benzenoids Benzene and substituted derivatives Phenylpropanes -- -- -- No results No results Full match 163.0766 9942932.994 10125734.68 11457804.19 9820528.743 16632470.57 14681925.47 12739115.66 11881611.15 10857850.16 Com_91_neg PE (16:0/16:0) -- C37 H74 N O8 P 691.51593 15.859 -- -- -- LMGP02010037 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Diacylglycerophosphoethanolamines [GP0201] No results Full match No results 690.50848 97442807.14 94510580.33 12588539.42 5961146.851 83407504.56 195813620.5 102317339.4 181709353.4 2653440.882 Com_129_neg LPE 18:0 -- C23 H48 N O7 P 481.31674 15.385 -- -- -- LMGP02050038 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match Full match 480.30954 27110572.88 124966231.9 20848980.28 126898379.1 14413861.7 15518588.42 109203292.8 102808160.7 95116545.6 Com_172_neg PE (16:1/16:1) -- C37 H70 N O8 P 687.48473 15.794 -- -- -- LMGP02010356 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Diacylglycerophosphoethanolamines [GP0201] No results Full match No results 686.47742 40545646.56 2429375.922 82054162.85 35830204.99 92049719.95 827864.9464 40823799.83 1160958.609 1205331.108 Com_210_neg LPE 17:1 -- C22 H44 N O7 P 465.28541 14.844 -- -- -- LMGP02050008 -- -- -- Glycerophospholipids [GP] Glycerophosphoethanolamines [GP02] Monoacylglycerophosphoethanolamines [GP0205] No results Full match No results 464.27814 9609228.224 70137131.6 4681501.825 65336663 6477702.561 5504183.954 66419257.18 64005612.79 61111850.89 Com_216_neg Asp-Phe methyl ester -- C14 H18 N2 O5 294.1214 5.288 -- -- -- -- -- -- -- -- -- -- No results No results Full match 293.1142 65835338.47 2146612.905 64711481.48 1390786.119 63717936.91 57377051.92 44925295.08 39826383.68 35624371.64 Com_471_neg 2'-Deoxyinosine -- C10 H12 N4 O4 252.08577 4.773 -- -- HMDB0000071 -- "Nucleosides, nucleotides, and analogues" Purine nucleosides Purine 2'-deoxyribonucleosides -- -- -- Full match No results Full match 251.07854 21258482.54 3495940.379 23429427.86 3502502.807 18749605.61 21816311.29 13977233.72 14864718.77 15218397.21 Com_433_neg Pregnenolone Pregnenolone; 5-Pregnen-3beta-ol-20-one; 3beta-Hydroxypregn-5-en-20-one C21 H32 O2 316.24176 14.517 cpd:C01953 map00140 Steroid hormone biosynthesis;map01100 Metabolic pathways;map04913 Ovarian steroidogenesis;map04925 Aldosterone synthesis and secretion;map04927 Cortisol synthesis and secretion;map04934 Cushing's syndrome HMDB0000253 LMST02030088 Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Sterol Lipids [ST] Steroids [ST02] C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203] No results No results Full match 315.23453 1782131.268 26458182.96 5641504.702 26253588.42 4348839.771 4622060.361 13671490.52 10569273.67 12095975.49 Com_97_neg Eicosapentaenoic acid (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid; Eicosapentaenoic acid; 5,8,11,14,17-Icosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate C20 H30 O2 302.22445 14.375 cpd:C06428 map01040 Biosynthesis of unsaturated fatty acids HMDB0001999 -- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates -- -- -- Full match No results Full match 301.21729 183137158.9 51712393.64 177415029.7 43159209.94 149918931.6 131701112 144372342.1 132308308.2 128175121.9 Com_605_neg Androsterone Androsterone; 3alpha-Hydroxy-5alpha-androstan-17-one C19 H30 O2 290.22525 14.4 cpd:C00523 map00140 Steroid hormone biosynthesis HMDB0000031 LMST02020001 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Sterol Lipids [ST] Steroids [ST02] C19 steroids (androgens) and derivatives [ST0202] No results No results Full match 289.21811 3564301.326 15236419.31 5380503.344 10992300.42 7035002.678 6568774.812 6114193.126 9986800.645 8213329.606 Com_193_neg Nonadecanoic acid Nonadecanoic acid; Nonadecylic acid C19 H38 O2 298.28707 15.593 cpd:C16535 -- HMDB0000772 LMFA01010019 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acyls [FA] Fatty Acids and Conjugates [FA01] Straight chain fatty acids [FA0101] No results No results Full match 297.27982 55242958.79 67266956.98 39137319.87 53151387.18 38044845.98 32545122.34 79025894.43 65123504.62 60310296.57