Metabolite_name RefMet_name DMSO_1 DMSO_2 DMSO_3 DMSO_4 KAE609_20x_1 KAE609_20x_2 KAE609_20x_3 KAE609_5x_1 KAE609_5x_2 KAE609_5x_3 WJM992_1 WJM992_2 WJM992_3
Factors - Sample source:Plasmodium cells | Treatment:DMSO Sample source:Plasmodium cells | Treatment:DMSO Sample source:Plasmodium cells | Treatment:DMSO Sample source:Plasmodium cells | Treatment:DMSO Sample source:Plasmodium cells | Treatment:KAE609_20x_IC50 Sample source:Plasmodium cells | Treatment:KAE609_20x_IC50 Sample source:Plasmodium cells | Treatment:KAE609_20x_IC50 Sample source:Plasmodium cells | Treatment:KAE609_5x_IC50 Sample source:Plasmodium cells | Treatment:KAE609_5x_IC50 Sample source:Plasmodium cells | Treatment:KAE609_5x_IC50 Sample source:Plasmodium cells | Treatment:WJM992 Sample source:Plasmodium cells | Treatment:WJM992 Sample source:Plasmodium cells | Treatment:WJM992
"11_12_13-TriHOME" 11,12,13-TriHOME 60008.6719 39801.9414 53648.5391 44029.3828 57129.4141 39019.5000 47828.1680 41077.5938 51322.3945 39066.8242 35701.6797 37082.3945
"11_14_17-Eicosatrienoic acid" Dihomo-gamma-linolenic acid 1108883.8750 1120558.5000 1087564 1270830.5000 1327090.8750 1293382.2500 1439545.8750 1186967.3750 943967 1306599.5000 1105381.2500 1170861.2500 1189995.7500
1-[18-hydroxyoeoyl]-2-[18-hydroxy-linoleoyl]-sn-glycerol 337545.5313 317441.6563 274572.1563 302760 140101.9531 191891.5938 209194.8438 211436.2656 156974.9375 194890.8906 192476.4063 170534.7031 166480.2813
"1_1^-(Tetrahydro-6a-hydroxy-2_3a_5-trimethylfuro[2_3-d]-1_3-dioxole-2_5-diyl)bis-ethanone" 152816.8594 87476.7344 85059.2422 136109.3594 320278.7188 163486.3750 407323.1563 108317.3750 174825.4063 260642.5000 281359.3125 228885.3594 76230.5078
"1_2-dibutyrin" 90760.8203 93427.2266 65036.8477 97966.1484 64238.8164 65883.5000 94682.7031 84258.5625 91398.9688 59923.2930 86937.2578 97399.1016 71927.4141
1-(2-methoxy-eicosanyl)-sn-glycero-3-phosphoserine 121489.3203 125976.0625 119158.0703 123689.7344 107954.9375 142333.6719 127178.2500 166349.0156 119594.1172 142286.1406 78290.2500 136535.5938 114823.0859
1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 187875.5781 280936.0938 236424.6563 257073.4375 221951.8281 292293.6875 305911.8750 388129.3750 337421.1875 299933.2813 289842.6250 343277.2188 363672.7500
13-cis-Retinal 896431.3125 933902.1250 975357.3125 987501.7500 816311.6250 938561.0625 959780.8125 978195.5000 752177.7500 925510.5000 1169973 935606.5625 955831.3750
14^-apo-beta-Carotenal 14'-apo-beta-Carotenal 326944.0313 332729.0313 250120 316146.6875 306025.3750 328898.4688 400240.7813 353229.0625 245587.1563 345944.4688 271573.2188 410303.0313 314192.5313
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone 199701.2188 193078.6563 237729.4531 188179.2188 206326.7500 154053.1250 181681.5625 201694.9375 155002.1406 219525.4219 167016.3281 194653.0469 151351.5156
1-Arachidonoylglycerophosphoinositol LPI 20:4 232608.5469 256352.5469 233313.6406 307144.9375 488375.1563 501863.7188 506693.6563 354332.2188 391759.9688 367278.3750 504685 492590.8125 482672.5938
1-Deoxy-D-altro-heptulose 7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate 678893.9375 518405.4375 545270.1250 434955.4063 196215.5938 200761.5938 264986.9688 259027.9063 273321 242877.4219 260034.4844 198658.2188 234048.8906
1-Oleoylglycerophosphoserine LPS 18:1/0:0 588462.5625 727445.5000 559865.1875 269497 2320795.5000 2417830 2582629.2500 1729821.5000 1733111.6250 1901457.6250 2489826.2500 2496967.2500 2538210.7500
1-Oleylglycerol 60036.1406 133081.7969 146730.6094 87242.2344 117957.5313 148165.6094 128366.7031 118160.4609 110677.1641 131629.2813 110476.2422 92983.3125 107411.5000
1-Palmitoylglycerophosphoinositol LPI 16:0 761876.7500 596617.6250 573050.3125 750897.3750 431344.0938 507890 494921.8438 811560.3750 515047.5000 767125.0625 490670.2188 494299.0313 513333.8750
"(1R*_3R*_3^S*)-1_2_3_4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid" 223991.3125 312534.1250 273999.0625 276193.0313 315663.7500 282225.7188 292862.3125 343014.9688 386145.1875 287255.7813 324639 278845.1250 345734.5313
1-(sn-Glycero-3-phospho)-myo-inositol sn-Glycero-3-phosphoinositol 305216.7813 211819.7344 216270.6875 303715.0625 250010.5781 272112.8438 267581.4375 190962.3750 172140.5938 232088.3906 306396.5000 296752.7813 316691.6875
1-Stearoylglycerophosphoglycerol LPG 18:0 3212851.5000 2874775 2826628.2500 2932603.5000 2161581.2500 2384011.2500 2198359.2500 3136129.5000 2311152.5000 2809985.5000 2104953 2175759.5000 2121344.2500
1-Stearoylglycerophosphoinositol LPI 18:0/0:0 2577828 2297560.5000 2136532.5000 3244436.5000 1484205 1861202.2500 1941786.5000 2588360.7500 1116495.1250 2326002.5000 1667974.8750 1865879 2028487.8750
1-Stearoylglycerophosphoserine LPS 18:0 371417.2188 356073.2188 328047.1875 356042.3125 421644.0938 468307.6875 519364.4688 456577.2813 325935.3438 440423.2188 399550.0625 498963.1563 503446.2188
1-thio-beta-D-glucose 4079820 3872512.2500 3903995.7500 4105501.5000 2019007.6250 2125946.5000 1908906.5000 2888611.2500 2394182.7500 2659786.5000 1965910 1989795 1925535.5000
"2-(2-Thienylmethylene)-1_6-dioxaspiro[4.4]non-3-ene" 63066.4648 40415.5508 73406.4062 64131.1328 67975.4531 103870.6719 98435.9219 62312.4336 57380.5391 71987.9062 46972.4805 75687.5781
"2-{[(3_5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid" 4827161 3743627.2500 3580763.5000 4445356.5000 2131020.2500 2849905.2500 2329341.5000 4162819.2500 3080644.2500 4221699 2169261.2500 2643591.5000 2096186.8750
"2_3_5-Trihydroxytoluene" 2,3,5-Trihydroxytoluene 315004.1875 286373.0313 282478.9375 288324.3125 233460.5938 236175.8750 187484.0313 242866.5938 204279.3906 257082.2969 206861.2031 199967.0938 217351.7969
"2_3_6-Trihydroxypyridine" 2,3,6-Trihydroxypyridine 144921.5156 142815.3750 118284.4531 126724.6719 140740.9375 119266.9531 151740.3750 134306.0938 151676.5781 142884.4531 178388.1719 125441.7109 148487.2969
"2_3-Diaminosalicylic acid" 2,3-Diaminosalicylic acid 112265.5078 133835.2813 130120.4063 104730.9531 122580.8672 135129.6875 119855.4531 133050.7969 137561.3594 140696.6719 116804.6953 131279.9063 129716.0938
"2_3-Dihydroxycyclopentaneundecanoic acid" 140908.2813 127171.4063 145771.9375 269330.5938 196977.9531 181025.7500 221091.4688 181168.0625 207947.8281 240770.1875 175181.4844 220877.9531 181719.4688
"2-[4-(4-chloro-1_2-diphenylbut-1-en-1-yl)phenoxy]acetaldehyde" 123732.2734 136679.3281 105584.1953 140209.2500 55896.1992 48875.5273 73756.4375 66689.8438
"2_5_6-Trihydroxy-5_6-dihydroquinoline" 219242.6875 160252.7969 206270.8906 169519.3281 166805.8906 161742.5469 167732.9219 176682.2969 161881.9844 158113.7969 157327.5313 137726.8594 181541.8906
"2_5-Dimethyl-1H-pyrrole" 334751.3438 321401.7500 328335.6250 308549 261136.5313 255374.0469 279285.4063 291686.5313 225388.3594 284479.0625 299898.1875 275504.9375 264215.7813
"2_5-Dioxopentanoate" 1859829.2500 1709289.7500 1777724.1250 1542657.8750 1586694.8750 1600010.3750 1665779 1666438.5000 1630921.2500 1620742.8750 1570647.5000 1514046.1250 1403937.8750
"2-[(6-carboxy-3_4_5-trihydroxyoxan-2-yl)oxy]-3-hydroxybutanedioic acid" 18067.9883 30775.2031 67326.8516 83875.2812 76697.4297 32296.1875 22684.4668 24479.9180 67501.3125 61788.8438 112909.1172
"2_6-Dihydroxy-N-methylmyosmine" 111835.3750 111100.2578 113554.9531 151647.0313 66578.5625 95959.6016 72609.8594 132389.9375 132818.3438 121885.6719 45375.1484 67591.6328 75128.3750
"2_7-Anhydro-alpha-N-acetylneuraminic acid" N-Acetyl-2,7-anhydro-alpha-neuraminic acid 2338086.7500 2437279 2310227.7500 2378281.7500 2439316.5000 2647523.5000 2693106.5000 2535382.7500 2454365.5000 2411146.2500 2493199 2431607.2500 2483718.5000
2-Aceto-2-hydroxybutanoic acid 308535.4688 332542.0938 305209.5000 379561.8438 425065.1563 412547.7813 358635.2813 340536.4063 316008.3125 322383.2500 478220.1563 287249.1563 359069.9688
2-Acetolactate 2-Acetolactate 777138.1250 691483.2500 707852.5625 546679.3750 977053.4375 1059270.2500 857887.3125 807301.4375 692685.9375 777812.3125 1173153.7500 779234.5000 979374
"2alpha-(3-Hydroxypropyl)-1alpha_25-dihydroxy-19-norvitamin D3" 171681.0938 145260.3906 132737.7969 145775.3438 176634 179019.8906 165941.6250 230532.3906 128315.0156 139580.4063 172950.7969 195463.6250 161802.4688
2-amino-2-deoxy-isochorismate 494656.9063 399415.1250 422956.6875 402986.7813 456728.2500 466386.3125 468088.1875 465018.9063 405259.6875 434213.6250 474769.2188 449970.8750 473423.8750
2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 868946.9375 703252.8125 676102.2500 874876.8750 488861.5938 519767.1250 486045.5938 739817.9375 439845.2813 613364.7500 450079.9688 555511.4375 579139.4375
"2-amino-3_7-dideoxy-D-threo-hept-6-ulosonate" 175495.5625 179926.5156 182326.7656 210547.7188 191118.2969 198482.7031 198803.1875 185120.6719 182648.0938 200935.3125 190983.8125 217583.7188 211759.6563
2-Amino-3-carboxymuconic acid semialdehyde 2-Amino-3-carboxymuconic acid semialdehyde 128791.6563 151359.1094 160515.7344 170679.5469 88744.7734 91175.5703 87628.0391 108296.9688 140912 104648.6719 56930.4766 78528.2734 90259.4922
"2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2_3-dihydroxy-2-pentyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid" 76213.7734 83086.1250 126766.4609 3759 112740.0781 28064.4629
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-2-methoxy-1-(7-methyl-2-oxo-2H-chromen-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 194171.2813 104086.8438 99486.3047 176078.1250 51948.9258 43234.0273 50807.2383
"2-amino-4-[(2-{[1-carboxy-2-(6_7-dimethoxy-2H-1_3-benzodioxol-5-yl)-2-hydroxyethyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid" 154558.0313 106966.9141 96221.3750 165390.0313 38404.2148 44538.4766 42105.4648 86640.3672 79310.7031 92707.0781 51508.8711 32525.1914 59096.1094
2-Amino-4-methylenepentanedioic acid 220663.3438 207794.6406 211207.6406 208528.2969 87006.5625 133862.7969 113758.3984 156501.8438 197656.6406 178782.6875 115193.1406 133600.1875 134657.5781
2-amino-4-methylphenol 144497.9688 99580.2422 118810.8672 118800.3594 107049.6094 98579.2500 116467.7422 105416.9375 105662.6328 119742.0547 127117.1406 112611.2578 129119.9609
2-Aminomuconic acid 2-Aminomuconic acid 145854.4375 182310.8438 165214.2813 117464.6641 112661.5703 122494.8906 126008.2969 155707.2656 98457.7188 154810.2813 101862.7109 97394.6172 109671.0078
2-chloro-2-iodoacetamide 1287082.1250 1290046.6250 1304933.1250 1166301.7500 1196023.8750 1228579.1250 1316687.6250 1404257.8750 1529964.1250 1435708.3750 1121392.7500 1430163.1250 1255632.1250
"2-C-methyl-D-erythritol-2_4-cyclodiphosphate" 2188495 2263027.2500 2206613.2500 2338516.5000 317957.6250 345953.9688 326696.5938 1047156.2500 844454.5000 925748.8125 300099.2188 347271.4375 302514.7813
2-C-Methyl-D-erythritol 4-phosphate 1795349.3750 1776718.7500 2444806 1421460.3750 108161792 112876296 113439096 16121202 28060750 17779528 67950848 69909312 125384104
2-Decarboxyphyllocactin 196044.6250 191442.5156 149096.5781 136973.1719 128456.9766 67197.6797 102534.4141 111336.9297 166254.0781 116512.0313 105850.3672 77883.5781 119152.0859
2-Dehydro-3-deoxy-D-glucarate 546963.6875 595205.6875 942683 1133633.7500 617258.6250 653377.1875 813074.8750 590148.8750 693853.8750 771024.7500 608963.6875 735194.8125 931430.5625
"2-Deoxy-2_3-dehydro-N-acetylneuraminic acid" 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 1576305.5000 1536469.6250 1642877.6250 1521116.1250 1798615.8750 1807170.7500 1780275.3750 1737794.7500 1746570.5000 1722615.1250 1797741.3750 1693998.7500 2036246.1250
2^-Deoxy-5-hydroxymethylcytidine-5^-diphosphate 93016.1172 95651.0781 91721.0625 100537.9297 42193.5273 44710.4688 47258.5391 55177.5703 35404.6875
2-Ethylhexanoic acid alpha-Ethylcaproic acid 843440 758675.5000 866771.8125 1222421.1250 646412.5000 582601.8125 782158.2500 764818.6875 1315343.5000 689320.5000 705824.2500 780685.6875 739403.7500
"2-{[hydroxy(2_3_4-trimethoxyphenyl)methylidene]amino}acetic acid" 354600.4375 241449.7656 255737.9531 240364.2344 189458.5625 167539.6875 205625.5469 230854.7500 228846.9375 249762.2031 223404.1094 213556.2656 171752.2500
"(2-hydroxy-2-{9-hydroxy-7-oxo-2H_3H_7H-furo[3_2-g]chromen-2-yl}propoxy)sulfonic acid" 393795.9688 471019.2188 428039.9375 498880.5938 34214.4336 31308.8711 37775.8867 267863.5938 204850.6719 238850.4844 33944.1484 42420.2266 36531.7656
"2-{[hydroxy(4-hydroxy-3_5-dimethoxyphenyl)methylidene]amino}acetic acid" 1077741.3750 784126.9375 966980.7500 748728.9375 855666 839624.2500 822421.1250 832699.7500 744947 819078.0625 825168.5625 868555 875485.6875
2-Hydroxydecanoate 2-Hydroxycapric acid 84309.7656 85698.1797 123740.8594 114396.5156 103000.2109 121163.5859 120874.1797 131342.7500 122111.7891 107461.1328 112245.9297 121999.6406 110271.7734
2-Hydroxyethanesulfonate 2-Hydroxyethanesulfonate 151613.1094 160319.5469 147520.7031 175764.1875 166475.2188 168212.7969 177954.1563 193833.8750 164219.4688 161505.4219 142971.7969 153233.2656 149414.2188
(2-hydroxyethoxy)sulfonic acid 932713.6875 783967.6875 741862.5000 851774.0625 816828.8125 708644.5000 701302.1875 701078.9375 656180.4375 683488.7500 736642.5000 674746.0625 685114.4375
2-Hydroxyhexadecanoic acid 2-Hydroxypalmitic acid 286579.9063 299588.1250 375460.5625 345652.2188 320807.8750 319905.3438 318002.8125 266231.4375 282420.2500 386234.4688 272781.3125 323899.2188 291684.8125
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 130983.5859 126306.9844 180783.1250 131102.5000 83686.6094 85437.9688 85417.4766 115550.3594 93264.4609 129008.8047 122034.2188 74723.9297 80189.8594
2-Hydroxymyristic acid 2-Hydroxymyristic acid 82527.9219 120045.8828 113988.5781 108590.7031 99853.3906 104944.6641 128357.9844 89384.5938 106613.5156 99178.1094 105879.4844 86261.0938 102876.8516
2-hydroxynonanoic acid 243138.3750 209894.4375 205808.9375 322284.9063 194185.7188 213388.1250 243647.6250 157574.3906 261354.5000 164268.6250 177368.5156 179692.2813 222488.9844
2^-hydroxypyridoxol 328802.0938 318527.7500 309574.2813 297796.8438 268848.2813 263011.3438 257892.3438 266796.1250 264386.5625 274371.3125 244423.6094 260234.4219 255225.0156
2-Hydroxystearic acid 2-Hydroxystearic acid 274575.5000 306437.6563 271678.8750 294398.5938 291771.3125 238350.6406 272384.2500 242470.4063 232545.5938 327847.4063 231339.9688 265686.6563 277132.0938
2-hydroxytridecanoate 34296712 37949132 31425794 39104680 35455708 20174864 12138342 27862792 18254188 31256292 13651834 23485272 17635192
2-Hydroxyundecanoate 806549.5625 907379.4375 782942.5000 1036017.2500 834983.8125 609102 304163.2500 753230.5000 357871.3750 721817.5000 336159.3125 546100 408793.3438
2-Keto-glutaramic acid 2-Keto-glutaramic acid 2402751.7500 2173258 2197087.5000 2404894 2424868.5000 2250148 2379227.5000 2486989.5000 2361728.5000 2250288.2500 1885723.5000 1815544.5000 2173129.7500
2-Methylhexanoic acid 430867.7813 419619.7500 474012.4063 633171.9375 377599.0625 332953.8125 411499.2500 397579.3438 835777.8125 335670.5625 446235.8750 445991.3438 407512.3438
2-Octenedioic acid 2-Octenedioic acid 2253976.7500 2387684.5000 2057071 2495691.7500 2455051 2288414.7500 2343917.2500 2546820.5000 2501419.7500 1983043 1831146.1250 1943873.8750 2293576.2500
2-oxobut-3-enanoate 292800.6563 242253.8125 275168.4688 230016.5781 114382.5000 185210.4688 204242.6719 335689.7500 230691 259503.2031 202833.5156 256111.3594 191430.3906
2-oxopropane sulfonate 137639.2500 155060.6875 163586.8750 129454.6406 125062.4688 126585.6797 117426.7266 134926.3906 123252.5156 134932.3281 112139.6250 113715.3203 118823.0156
"(2S_4S_6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4_5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate" 182833.9688 184619.2344 166616.9531 202575.6406 180923.4844 192717.2031 171035.3125 166017.8906 187624.2969 172768.8125 142661.9688 144078.7188 138700.4375
"2-trans_6-trans-Farnesal" (2-trans,6-trans)-Farnesal 102686.3828 153250.0625 188169.5625 154261.6406 79806.3125 76777.6719 67465.9766 122545.1484 119291.8672 104475.1406 83011.5391 74064.2422 81776.5234
"(2xi_6xi)-7-Methyl-3-methylene-1_2_6_7-octanetetrol" 98140.5859 92412.1719 61616.4258 110442.5313 65216.5430 56859.2852 97876.0859 90852.7578 125404.2578 83669.4375 55496.4570 82024.5781 62986.8438
"3^-(2^^_3^^-Digalloylglucosyl)-phloroacetophenone" 140286 99824.3750 87008.2891 123485.9297 34199.0430 27773.7715
"3-(3_4-dimethoxyphenyl)-N-[2-(3_4-dimethoxyphenyl)-2-hydroxyethyl]prop-2-enimidic acid" 129225.9531 121820.3750 123460.8672 113084.4609 18756.8652 19712.7012 15989.7451 68418.9609 56293.3164 57304.5742 20908.8145 21560.8301 19774.8730
"3_3^-Thiobispropanoic acid" 3,3'-Thiobispropanoic acid 416132.1563 391597.6563 435772.6875 431838.4063 253454.0625 274077.0313 293299.2813 451407.9063 321248.3750 365750.8750 268351.3438 267000.8125 254634.9219
"3_4_5-trihydroxy-6-(2-{5-hydroxy-8_8-dimethyl-2-oxo-2H_8H-pyrano[2_3-f]chromen-4-yl}phenoxy)oxane-2-carboxylic acid" 129245.5156 160127.5938 159108.8438 150680.2188 165540.1406 108040.2344 112007.2813 204087.7813 153543.2031 155697.8594 140368.3281 140771.2656 157849.5781
"3_4_5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid" 155072.6875 143585.0313 171905.5313 141077.3906 202973.9844 251112.8125 215539.7656 236144.8125 255239.7188 198538.9375 223437.6094 267107.2188 267381.8750
"3_4_5-trihydroxy-6-{4-[-3-oxo-3-[(3_4_5_6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid" 95563.1406 52148.5938 59426.1602 74654.6953 167842.8750 219238.9688 241709.5313 86961.6719 99873.2500 96934.2188 217315.2344 202289.2188 231203
"3_4-Dihydroxybenzylamine" 3,4-Dihydroxybenzylamine 6902349.5000 6093682 6313764 6085037 4413424.5000 4989732.5000 4834417.5000 5736551.5000 4892266.5000 5557872 4591223 4818568 4623215
"3_5-Di-O-galloyl-1_4-galactarolactone" 756583.1250 379395.3438 353917.2500 663214.0625 67761.6875 126113.4531 77697.2266 100685.6016 62327.2617 123459.0469 128983.7969 98025.0156 112731.3750
"{3-[6-(3_4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5_7-dihydroxy-4-oxo-4H-chromen-2-yl]phenyl}oxidanesulfonic acid" 148112.5781 87690 77750.6953 120585.5000 94655.5703 104147.9844 92036.7344 76093.5859 74458.5625 97887.7188 101706.3359 101974.9609 106509.0547
"3_7-Dimethyl-8_11-dioxo-dodecatrienal" 150309.2969 218527.9063 230548.1563 165412.2344 170631.0313 140760 163186.9688 205437.5469 208214.2656 161866.9063 149010.8281 153229.7969 148991.6406
"3_7-Dimethyl-decadien-1_10-dioic acid" 92059.2812 101516.9453 94744.9219 86198.2812 120087.0859 134170.9688 174007.4688 105700.1172 113450.4063 87464.5000 111805.1172 73943.3906 84762.0078
"3a_7a-Dihydroxycholanoic acid" 315078.3438 306010.6250 314817.5938 321266.1250 105388.0313 111886.3750 115030.6719 229079.6094 212234.1875 205437.9219 98300.8359 119670.0781 111765.3516
"3a_7b_12a-Trihydroxyoxocholanyl-Glycine" 4785989 5855124.5000 5005028.5000 5829626.5000 2487433.2500 3024515.5000 2638153.5000 3767899.2500 4895886 4003460 2244189 2596284.7500 2352638.5000
"3alpha_7alpha-Dihydroxy-12-oxo-5beta-cholanate" 396895.3438 445918.2500 366929.0313 369441.5938 126768.4844 122778.8828 121705.5469 215143.4063 318408.3750 264525.2500 93373.8516 119013.7266 106669.5625
3-Amino-2-piperidone 3-Amino-2-piperidone 50392.1758 44360.9883 40517.7344 60765.6758 20031.0352 17302.4277 22159.1230
"3-carboxy-2_3-dihydroxypropanoate" 185138.2656 181889.4063 193301.6094 184047.6875 166142.6250 166890.6719 168070.0938 168443.9844 183230.5313 180051.7188 153933.5156 171570.8281 174868.2344
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid 135407.5313 145740.2813 124655.3672 112471.7422 194694.2188 185337.1719 273008.1250 127956.6094 150428.9219 128519.5547 214857.7188 160507.8594 135686.7500
3-carboxy-6-(methylsulfanyl)-2-oxohexanoate 50912.4141 61006.7266 61118.4570 59507.4258 107700.3828 125110.9141 115926.4609 224455.6406 222619.5469 244774.1094 85485.9531 103775.9844 98430.5078
3-Dehydro-L-threonate 7237835 6590468.5000 6286492.5000 6174130 4495872.5000 4363950 4695627.5000 5315238 4773379.5000 5410412.5000 4150101.7500 3187921.5000 3861672
3-Ethylmalate 694241.6875 669642.8125 745109.0625 652901.1250 724755.1250 769727.5000 714238 711089.5000 682407.8750 720613.5625 724679.0625 639282.4375 713019.1250
"3-Glucosyl-2_3^_4_4^_6-pentahydroxybenzophenone" 215174.4531 259563.8281 232048.7188 231981.9375 314076.8438 324617.3125 293456.6563 305872.4063 264044.4063 278239.0625 336350.8125 323544.0938 292210.9375
"3-Hydroxy-2-methylpyridine-4_5-dicarboxylate" 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 61736.7148 71405.1250 58552.5664 72726.0234 211172.1094 94911.0547 179585.6719 97988.5469 90181.4453 96702.0469 137292.0156 78477.3516 155537.9375
3-Hydroxyanthranilic acid 3-Hydroxyanthranilic acid 230087.5000 227803.9063 262428.9688 238161.1563 232805.9375 165439.7188 207268.2031 179242.7500 148010.9375 209969.1719 193935.2656 189213.2344 107222.4531
3-hydroxypalmitic acid methyl ester Cyclopamine 53822.1211 71756.5469 94529 114792.1563 74924.1250 83471.0391 93486.2031 57595.0078 51393.6641 82228.9609 64965.2617 52437.1719 63768.2109
3-Isopropenyl-6-oxoheptanoate 253795.1094 300777.6250 281950.1875 263208.1563 237921.5156 233611.4219 317082.2188 301433.4688 324407 241285.0938 253036.0781 286792.6250 226525.2188
3-ketothreonate 2227185.2500 2315470.2500 2502149.7500 2366250.5000 1677733.3750 1494802.1250 1676994.8750 1947974.7500 1936621.7500 1959995.1250 1413548.6250 1302446.6250 1395052.8750
3-Mercaptolactic acid 95059.4844 90880 98367.2109 126357.3438 107888.9688 78753.5078 122085.6719 114194.5938 145275 93070.0625 108276.4375 94595.1016 77633.4219
3-Methylbutyl glucosinolate 130306.1250 104407.3828 90354.5234 136364.9531 50648.3984 31749.0859 40915.0664
3-Oxododecanoic acid 3-Oxododecanoic acid 113310.8906 122482.3984 153234.1094 170342.1875 107894.6719 109445.1719 145364.1406 116231.6406 98101.0234 152897.9375 128290.7891 118995.0625 99991.7891
3-Oxotetradecanoic acid 3-Oxotetradecanoic acid 90201.4297 105145.8359 106674.3125 140933.9531 96824.2891 89507.1719 138559.3281 97218.5391 85052.0938 130429.6641 110567.4375 110966.4922 114726.0469
3-Phosphoglyceric acid 3-Phosphoglyceric acid 46454.2422 41169.0352 35209.5312 51137.8945 53261.3281 59821.6562 56933.5078 33216.8867 41592.1992 26587.6484 66558.9609 59309.3633 68054.7891
3-Propylmalate 3-Propylmalate 224872.3594 185733.3438 236111.4688 198279.4375 220102.3906 213069 216034.6250 216720.8281 187358.2188 232259.3594 246329.0938 172230.6406 211523
3-Succinoylpyridine 3-Succinoylpyridine 145185 119875.9922 137467.6094 153546.0938 116386.0703 115763.8281 98628.7422 142528.2500 120488.8984 149330.2813 119332.9609 126490.9531 126447.4453
"4_5-Dihydroorotic acid" 4,5-Dihydroorotic acid 416651.0938 514165.2188 463631.3125 440036.0625 61014.8945 60519.4180 58472.6562 142261.2656 109112.1250 100252.8516 72103.2031 72111.3281 65885.3281
"4-[6_11-dihydroxy-7-(4-hydroxy-3_5-dimethoxyphenyl)-2_8-dioxatricyclo[7.3.1.0_]trideca-1(13)_4_6_9_11-pentaen-3-ylidene]cyclohexa-2_5-dien-1-ylidene hydrogen sulfuric acidium" 129576.6875 113678.2734 111663.0781 118815.3438 95569.6016 103120.0703 94905.4922 87943.5078 63819.5859 100176.8359 101816.1094 96502.1406 94149.7031
4-Amino-4-deoxychorismate 4-Amino-4-deoxychorismic acid 1827787.7500 1521035.8750 1591955.3750 1511013.6250 1458318.2500 1398385.5000 1496919.5000 1448630.6250 1350555.8750 1501844.7500 1424528.3750 1345997 1327721.3750
4-Coumaryl alcohol 4-Coumaryl alcohol 81768.2422 53502.9922 66343.2891 177078.8438 91971.1328 85831.0234 102967.2578 62643.1445 139377.9375 86038.8203 56696.0430 112976.0234 63541.6836
4-Heptyloxyphenol 4-Heptyloxyphenol 133494.4688 131390.5313 132476.5625 120260.0391 118171.3828 141738.6563 136094.9375 159760.2031 132081.0313 124223.6172 118064.9531 117926.6094 113207.9609
4-Hydroxybenzoic acid 4-Hydroxybenzoic acid 241299.2188 188500.7656 214622.1719 223920.9531 150145.0469 133478.4219 202386.5938 110171.1719 161214.3906 118554.8984 254732.0156 151689.5156 107394.2891
4-Hydroxyhexan-3-one 4-Hydroxyhexan-3-one 1404673.6250 1282239.5000 1511563.8750 2148389.2500 1309671.2500 1497452.3750 1843370.5000 1429597 2795564.7500 1043050.9380 1567790.8750 1786034.3750 1372756.2500
4-Hydroxyphenylacetaldehyde-oxime 202799.0938 228351.7813 239322.2813 183395.7813 150685.6875 188964.3594 74467.1328 271448.7500 111918.9609 120045.4531 106151.4531 109899.7266 160093.0625
4-hydroxy-tridecanoic acid 822530.1250 1007000.9380 984795.6250 1145881.5000 1567227.6250 880432.2500 504800.9063 795926.0625 1016059.8130 1067197.7500 487126.0938 843564.6250 666267.4375
4-Methoxyglucobrassicin 4-Methoxyglucobrassicin 109457.6016 101346.9844 107304.0547 122283.5547 17856.4746 48196.4336 23522.8867 34833.7812 30359.9902 23413.1582 25381.9512
4-methylumbelliferyl-beta-D-cellobioside 60214.0430 52668.3281 64181.3438 60176.5938 47267.8008 48252.2695 58287.6211 61636.2773 53092.3672 59331.0430 60047.5000 41978.8477 58210.8711
4-O-beta-D-glucosyl-indol-3-yl formamide 733436.1875 811784.3750 758334.3125 789390.5625 346830.0625 333811.0625 417957.9688 592886.9375 595961.5000 627237 295476.7188 306709.4688 339871.9063
4-Octylphenol 4-Octylphenol 299991.9375 278290.2500 300140.0625 295847.8750 263004.8125 286596.7500 263758.2813 268438.1250 269877.2813 275821.7188 256781.4063 270140.2188 294415.5625
4^-Phosphopantothenate (R)-4'-Phosphopantothenic acid 28463482 25059708 26718428 28516688 7056402.5000 6936537 7928275 9448932 8209834 8946476 7728067.5000 5805037 6752423.5000
4-Pyridoxic acid 4-Pyridoxic acid 231603.5625 198163 199670.6875 232723.0156 158746.3281 154048.5781 138198.5625 170038.5469 155135.6406 171860.0625 127564.6719 155638.8281 153598.2813
4-toluenecarboxylate-adenylate 42931.1562 37601.6992 42916.8164 40048.8750 63663.5547 38813.8008 47685.5625 46670.6758 39467.2031 44441.4102 49638.6914 42964.5391 44835.5352
"5-(2^-Formylethyl)-4_6-dihydroxypicolinate" 118898.9609 88249.4766 318940.5625 303475.3438 201118.7656 365027.8438 291082.8750 378573.2188 314114.3750 425892.2188 170262.2969 344298.1563 229284.1719
5-Acetamidovalerate 5-Acetamidovaleric acid 395126.8750 379057.0938 453312.9375 425765.0313 285904.1875 231337.9063 270175.8750 426527.3438 309342.8125 362054.7813 141871.7500 290512.6875 203324.0625
5-Aminolevulinic acid 5-Amino-levulinic acid 714650.6250 767190.1250 789756.4375 757954.3750 1117289.1250 1097242.1250 1331473.7500 986336.6875 1015446.5630 972384.5000 971394.8750 977478.8125 1114828.7500
5beta-Cyprinolsulfate 5beta-Cyprinol sulfate 95894.1328 86442.8750 98577.5312 92135.9609 98165.6953 88136.5312 102779.9922 93077.6953 99589.7891 97230.3672 94719.9219 93425.4297 95103.9375
5-Dehydro-4-deoxy-D-glucarate 1031384.5000 1076711.5000 1384570.5000 1367002 882328.2500 923590.3125 1046148.1250 986180.2500 1073220.7500 1043109.8130 878276.6250 1003129.0630 1186551.8750
5^-dehydrouridine 40099.3555 26951.6426 19242.7988 49382.7617 3759
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 352669.5313 315896.0313 310967.1875 293417.7188 377400.7188 365341.5000 418762.0625 366162.5000 452880.1875 323480.2500 420629.4688 388080.8125 396803.2500
"5-hydroxy-3-[(3aS_4S_5R_7aS)-7a-methyl-1_5-dioxo-octahydro-1H-inden-4-yl]propanoate" 1276622.6250 1170576 1272129.8750 1495573.3750 1396507 1196842.2500 1055590.3750 1398453 1292616.3750 1018949.9380 830275.3125 1180545.6250 1249627.1250
5-Methyldeoxycytidine diphosphate 332434.9688 338721.1250 292980.5000 362932 281218.5625 258618.5156 237870.3594 309212.3125 285969.7813 284098.4063 258930.0781 233262.6719 286476.0938
5-methyl-tetradecanedioic acid 43798.8906 59942.6211 41484.8086 57014.1758 41226.0547 54593.4609 115380.3516 50765.9219 43155.5078 77124.5391 89220.4375 35203.3789 61223.4609
"5-O-Methyl-2_3_5/4_6-pentahydroxycyclohexanone" 243072.5313 273132.7188 310569.6563 270303.0938 377468 403764.0313 384402.2500 343614.8438 364092.2500 319673.6250 407670.3125 378464.2813 329395.9688
5-Thymidylic acid dTMP 5129994.5000 4654090 4374409.5000 5308954 2759770.2500 2531550.2500 2624822.7500 4133076.2500 3786924.5000 4297333 2434041.5000 2674487 2678305
(+/-)-6-Acetonyldihydrochelerythrine 104445.6719 62572.4062 85707.6094 81880.3906 52343.4961 40464.7148 66748.2109 45280.2031 80400.1641 51032.3555 56156.7305 47809.1016
6-formylpterin 516301.3750 482528.2188 512442.6875 426234.3750 738569.8750 786557.9375 1002694.7500 435884.9375 550579.6875 385393.9063 807094.6875 538450.7500 567777.8750
6^^-O-Malonylwistin 74692.0703 79019.3438 105153.1094 87885.1484 63447.1914 40290.9336 47737.1484
6-Phosphogluconic acid 6-Phosphogluconic acid 18926.9219 17103.5508 23311.3945 13370.0322 22276.6523 17248.8516 20856.7188 16569.1074 10917.6504 12921.5625 22267.3613 18539.5527 16380.3545
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 449915.5000 575004.6875 649441.1250 50105 54040.0547 304520.6563 244582.0781 629388.5000
"8_13-Abietadien-18-oic acid" 713103.5000 930227.7500 792623.4375 838829.8125 1025648.0630 928550.5000 1168783.7500 999103.1875 771123.8125 1003159.7500 996280.0625 934554.7500 1018141.2500
8-Amino-7-oxononanoate 8-Amino-7-oxononanoic acid 1783272.7500 1245870 1061689.5000 1543882.8750 240718.2813 874192.2500 954314.3750 936038.2500 371573.2813 6545185 2984579.7500 186359.5313 1503618.6250
"8-chloro-6-O-(6""-O-malonyl)-beta-D-glucoside-2-(2-phenylethyl)chromone" 208459.9219 286727.6875 188008 235368.8438 186076.4531 197080.5313 182251.9844 223867.1406 257138.9219 245323.8281 172414.3125 157790.7500 106534.4609
9-Oxo-nonanoic acid 9-Oxo-nonanoic acid 556527.0625 696816.8125 638050.1250 1212454.5000 645657.3125 573459.5625 1497737 465812.5625 609617.5625 1370615.3750 1069173.5000 514722.1250 729495.7500
"a-Amino-2_5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside" 195225.8906 205381.7031 241088.7344 218099.5781 67175.0781 89810.7969 62609.5430 136995.4375 119128.9609 132012.3281 73819.0703 56904.3438 72897.7578
Acetoacetic acid Acetoacetic acid 395646.7188 377284.1875 378952.5313 374852.6563 449629.1250 433429.1875 458629.9375 409861.3750 404429.3438 424425.8438 463720.5938 485447.6250 423202.8750
Acetohydroxamic Acid Acetohydroxamic acid 1122819 1006253.6880 1364222.7500 932286.5000 571452.1250 451861.3438 577179.5625 1954404.7500 1808320.7500 1985575 612353.6875 625317 447422.9375
Acetone cyanohydrin 2-Hydroxy-2-methylpropanenitrile 99485.2500 86960.1406 91885.5938 89592.0859 75966.6094 120978.5000 92029.8828 109846.8047 82859.6406 106149.0078 65926.6250 78299.6719 71476.8359
acetylglutathione 81588.0469 69458.5469 85721.1172 70731.9844 78108.3828 81739.4453 117564.4531 66561.1094 54872.0977 62029.2461 81457.6172 63553.2383 51917.9648
Acetylphosphate Acetylphosphate 256680.3906 183142.3438 170446.9063 189727.4688 101127.9297 86895.3828 87241.8906 107269.5859 79272.7422 95192.7031 91482.5078 85552.3203 111272.0625
Adenosine diphosphate ribose ADP-ribose 461449 453310.7188 418092.3438 406648.7500 285603.9063 307076.7500 309974.4063 379441.4063 348225.7500 413480.2188 286034.8750 280229.4063 324073.0938
Adlupone 103251.5078 116677.0391 139306.2969 145071.8125 68431.9062 93746.3281 89589.5469 138550.7969 132633.8594 100281.8281 77246.2969 100765.9219 88665.5469
Adrenic acid Adrenic acid 259158.9219 228901.1719 235006.4688 234383.4063 275123.5938 253570.8125 266308.6250 247603.2656 185493.3750 301804.1250 261844.2969 241119.5000 290901.6563
Adrenochrome Adrenochrome 3055652.2500 3386421.5000 2747650.5000 2864736.5000 3698834 3007023.5000 4193316.7500 2876954.2500 3269122.2500 3605604.2500 3485412.5000 3814007.7500 4008699.7500
Ala/Ala/Asp/Tyr 2018548.7500 1973653.3750 2086064.8750 2054958.6250 246322 248915.2344 235985.6406 1097112.3750 804561.3125 934151.1875 237398.3125 208817.7500 221624.6406
Ala/Ala/Cys Ala-Ala-Cys 47631.8516 41140.8477 39233.8398 50231.3398 76660.8438 102586.8594 91844.1641 72120.8359 71590.9844 62309.8828 80709.6406 84150.2891 73293.8828
Ala/Arg/Arg/Tyr/Tyr 222299.2813 222085.3906 204536.6094 236802.6875 180228.5469 169378.9063 156509.9375 231127.6875 152868.1250 190059.3125 150366.8594 150625.5781 212332.1719
Ala/Asn/Pro/Arg/Trp 529678.5000 478198.0313 431748.7188 627592.5625 254596.9219 296145.5625 295282.0938 470670.0938 309497.4688 430193.2813 294832.1563 377419.7813 376979.0938
Ala/Asp/Asp/Asn/Pro 149590.3125 150651.9063 153487.8281 174300.8281 146141.5469 127467.8594 127049.5859 146492.5781 162463.9531 203466.7344 118423.0859 145134.4844 126410.4375
Ala/Asp/Asp/Pro 53381.5078 44942.6289 45078.7227 53876.8594 29406.6973 41018.9805 27501.6367 27495.3535 32141.7051 46155.5117 42419.3867 30959.3262
Ala/Asp/Glu/Lys/Thr 103842.2031 102164.1641 119461.7891 106916.6875 170668.6719 133969.8906 156418.9844 150582.2188 158845.8906 147549.3750 156175.8125 159740.8438 166668.6406
Ala/Asp/Glu/Lys/Tyr 101436.6406 108562.8750 125671.5703 101707.2578 47658.9844 41661.4336 43509.9844
Ala/Asp/Glu/Met/Gln 142807.6563 126411.4141 123162.1641 148644.4688 70825.7031 70465.2734 86082.5469 126190.6016 104974.8984 125020.0547 64583.1055 74152.5703 67892.7422
Ala/Asp/Gly Ala-Asp-Gly 123231.6641 119109.8594 95561.7812 128875.6016 35320.0234 30475.3086 36661.8281 71464.9688 46744.5938 75466.2031 35617.2344 36273.1836 42082.6172
Ala/Asp/Gly/Tyr 805939.0625 801992.8750 816572.3125 804545.6875 493404.6250 493187.0625 466357.3125 899617.6250 697908.7500 787559.8125 417228.8750 474586.8438 480364.5625
Ala/Asp/Met/Arg/Thr 504722.0625 584527 511809.2500 530847.3125 299211.0938 353162.8125 406753.7500 498010.9063 419816.5000 524614.6875 363084.1250 351494.2188 304461.4688
Ala/Asp/Phe/Ile/Arg 131486.5625 287387.8750 238429.3281 127617.8594 324452.6875 283904.1875 259580.0156 261612.0313 324555.3750 274238.6250 279702.2500 279987 274902.7188
Ala/Asp/Phe/Lys/Lys 225477.1563 239771.3906 166814.1719 169108.9063 96733.9453 128282.8594 133917.0313 180105.4219 175051.9531 186697.7969 104887.0156 155497.4063 135113.0781
Ala/Asp/Ser/Ser/Thr 256674.0156 283028.8125 233154.6406 284380.8125 158607.2031 171847.3125 195679.6875 247014.3438 226522.2031 283839.1875 173462.9219 183708.8125 180944.9375
Ala/Cys/Asp/Asn/Trp 140341.1250 134995.2188 139146.4219 146854.9688 165573.3906 202776.9844 141796.5000 144163.1875 183036.6875 180049.7969 168483.3438 191890.3594 187119.2500
Ala/Cys/Asp/Asp/Tyr 466954.1875 378995.5000 379784.5625 374113.4688 295681 300907.1563 359625.0938 579188.2500 557711.1875 615269.1250 348949.6875 304491.5625 315285.4688
Ala/Cys/Asp/Glu 93118.2734 100701.6875 92355.4453 97550.9219 40134.0352 37140.5352 40960.2891 70674.8516 78908.3281 70623.1953 55531.6953 39777.6016 53977.4453
Ala/Cys/Asp/Glu/Pro 157623.9375 70135.4062 85564.8125 118702.3906 107459.1875 138315.0781 134785.0938 148881.7344 120060.1016 77692.9922 135213.3906 104744.3672 80398.7578
Ala/Cys/Asp/His/Arg 166760.3438 238877.8906 189074.9531 183005.7188 33608.0586 36981.2617 46417.7070 121397.2656 100282.2813 124644.5313 38333.8594 59474.1758 46246.8633
Ala/Cys/Asp/Lys/Ser 246285.9219 253697.5313 268677.4063 272830.4688 179514.9688 218815.8906 157064.5625
Ala/Cys/Asp/Met/Met 971355.1875 978868.0625 1283576.1250 1045797 304365.4688 285560.5938 307151.1250 730431.5000 680986.6875 699630.7500 290537.4063 369344.4375 337673.7500
Ala/Cys/Asp/Ser/Trp 54757.4414 65276.6211 63963.3203 38504.0117 105577.3281 89286.3047 62881.9766 75777.5625 113811.7891 68027 82285.3281 87493.3906 81038.2500
Ala/Cys/Cys/Asn/Tyr 276341.5625 251887.8750 276998.1250 260994.9531 135460.5781 105202.2266 107338.5625 176166.1563 191975.8281 170222.3281 101767.2031 93182.3594 105689.5469
Ala/Cys/Cys/Asp/His 320815.8125 265624.1875 273311.2188 277828.2813 32569.1074 48065.7422 31679.4062 96999.7734 84558.8984 99259.8750 31132.8438 47809.8945 32181.4258
Ala/Cys/Cys/Met/Met 184101.7813 152694.5313 196548.2813 172800.0469 322101.5313 281098.5625 280261.8750 187071.6875 214599.8438 203300.2031 257352.2188 237952.2344 287122.5313
Ala/Cys/Gln/Tyr 114613.7656 126413.3359 129795.4531 128611.6328 93652.8984 112654.5391 104363.2500 102388.7266 121228.4219 117402.8047 97131.1016 103341.5781 136357.2813
Ala/Cys/Glu/Met/Met 138694.0625 139051.5469 141160.4375 166732.6563 89685.5078 97724.2031 88724.6797 21614.0020 43005.4062
Ala/Cys/His/Ser/Trp 64070.4883 95757.5859 99305.5312 75640.6016 106572.5313 93646.0781 134753.0156 72876.8047 109902.7813 111672.7344 152242.1563 85461.6250 81917.4297
Ala/Cys/Thr/Thr/Thr 68529.3438 98594.6719 105859.6953 102607.9844 89085.1719 74900.5625 65253.6875 98474.9375 116828 80160.6406 85095.1016 76078.1406 72576.8594
Ala/Gln/Tyr/Tyr/Tyr 88343.2188 237700.4219 224884.2188 120965.3516 269703.7813 242383.9844 277634.2813 285064.4063 318710.7188 230781.1094 193325.7188 305130.0938 270301.7813
Ala/Glu/Ala/Glu 241243.9531 313972.3750 309520.5625 221229.0938 73136.5000 66681.0469 76518.4062 186585.5625 190410.4688 196123.1563 70044.6719 92727.8750 71154.2109
Ala/Glu/Glu/Gln/Gln 226063.7969 238886.4375 242326.8281 192813.4844 345822.4375 334976.5938 319585.3438 253966.1719 303399.8125 271060.4375 240515.8125 282028.5625 304111.2813
Ala/Glu/Glu/Tyr 203740.9844 200569.5469 203803.8438 203016.4375 61987.4648 57927.5859 73654.6094 112439.8203 82851.6016 87754.6172 58513.5625 59824.7656 51326.6172
Ala/Glu/Ile/Thr 271099.2188 285056.5625 258052.0156 277673.6875 59617.6367 60158.3438 48701.1445 171577.3906 137955.7188 145549.7031 61022.6758 51347.8281 54215.4102
Ala/Glu/Pro Ala-Glu-Pro 140295.6719 151605.5469 135053.2031 149980.5938 80896.4609 77899.0703 74092.9453 129742.7813 117841.7500 113029.2344 63268.5664 83387.0938 89666.1797
Ala/Gly Ala-Gly 128798.0234 175869.2031 160122.0469 154622.3281 20213.9570 23846.0156 23148.2266 82041.8984 60423.7227 64061.0352 19305.8789 22713.0254 24809.7578
Ala/Gly/Tyr Ala-Gly-Tyr 6806889 7317474.5000 6909383.5000 7088375.5000 2151729 2294761.2500 2001323.7500 4764603.5000 4581201.5000 4789335.5000 1922356.6250 2104093.5000 2054930.7500
Ala/Ile/Arg/Thr/Tyr 127457.5000 122555.6016 155990.4063 226046.6875 62929.3516 76639.0312 46571.5586
Ala/Ile/Ile/Gln/Val 84675.2344 70990.1094 71821.2422 90777.1250 104580.5547 114436.2734 108503.9531 100100.2031 96388.9609 108487.1016 83320.0625 100883.6094 115714.9922
Ala/Ile/Met/Asn/Arg 96688.9375 102424.2188 82838.3125 87865.1250 54003.3984 49647.9062 39020.0508 95691.8828 82856.6875 74095.5938 36085.8281 44878.5273 32777.8125
Ala/Leu/Asn/Gly 362151.1563 364815.3125 354169.6250 325794.0938 11403.5518 11823.5996 145310.3906 119788.2422 125713.1406 12212.5674
Ala/Leu/Asp/Gly 105122.7344 133465.0625 170073.5625 146174.4531 21829.4375 28307.3535 24222.1484 113356 68479.2188 83374.3359 20575.4609 21653.6211 25760.8789
Ala/Leu/Thr/Ser 859946.2500 802066.0625 837306.0625 783939.5625 406529.8438 437304.7188 405871.9688 747517.1250 580291.1250 712051.8750 409689.2813 417969.6250 407869.0938
Ala/Lys/Asp/Pro 141534.0469 147449.2500 215756.8438 164076.1875 105041.6484 84204.1797 92446.2266
Ala/Lys/Ser/Ser/Trp 120885.3594 151851.1563 128839.8906 131821.7969 48885.2148 40128.2891 49788.5820
Ala/Met/Gln/Ser 77417.0234 88179.5625 67276.3203 98476.4766 107260.6875 92183.9062 111041.5547 89104.7656 86752.4141 96446.5938 70460.7734 94808.1016 87790.4922
Ala/Met/Met/Met 268239.2500 244095.2344 257359.2656 279876.5625 185767.7188 192266.7500 183038.1719 210403.9375 189557.5781 160003.0469 116871.3750 109079.4453 135003.9844
Ala/Phe/Met/Pro/Arg 86052.7812 80480.9922 80149.3750 93374.4375 121185.6484 128408.0078 85966.1719 92750.3203 96662.9219 81140.9688 101130.5313 110227.0859 103836.4453
Ala/Ser Ala-Ser 1168113.2500 1204945.5000 1135330.6250 1232700.8750 125354.3984 123937.0859 104140.9531 619679.8125 519213.5313 527090.9375 120740.2891 116399.4531 113477.6172
Ala/Ser/Ser/Ser/Thr 106682.3750 122081.7266 90997.0547 80657.0938 95435.3047 99659.8359 117946.6250 127877.1484 81608.1719 87406.8047 102868.3750 97827.1953 119284.1641
Ala/Thr/Thr/Ala 88784.2422 93420.3828 77773.6562 111957.5078 68673.6797 64062.8320 72111.0859 95785.7422 82461.6250 88388.9453 54051.7188 77841.5781 57792.5352
Ala/Thr/Val/Ser 181589.4844 179110.8750 190808.9063 171868.5000 56585.5469 54170.8594 45779.1172 142842.8906 135108.1406 137536.4063 46455.1992 52141.7305 54801.8945
Ala/Val/Asp/Asp 1382198 1510996.7500 1377318.8750 1499391.1250 516972.2813 530276.6250 484198.5000 1352806.2500 1071700.5000 1336911.5000 470901.3438 547670 558331
Ala/Val/Asp/Ser 500429.3750 499905.5938 491553.5000 481398 168418.4063 188241 198130.4531 398181.6875 322980.2813 399387.4375 173103.8594 178619.4531 164045.3281
Albomaculine 595320 629362.8750 617698.3125 740216.5000 517337.9375 691297.3125 538381.0625 690573.8750 527240.3750 573822.1250 572761.6875 728438.3125 579343.4375
aldehydo-octose 8-phosphate 56053.5898 54220.4766 60575.1367 61473.9805 61599.2188 52132.2969 48379.7227 55752.8086 54382.9453 48528.8750 45847.5781 50954.8633 41948.4492
"alpha_alpha^-Diethyl-4_4^-bis(2-propynyloxy)stilbene" 340955.0313 322240.3438 308462.5313 362050.2813 218476.6563 199049.2188 170613.8594 290130.0625 235311 327980.1875 226267.6563 191185.4063 164368.5781
alpha-glutamyl-L-hydroxyproline 239678.6406 227607.9688 223989.0313 226050.8906 104373.0859 103979.2422 101081.2422 190617.3125 156086.6563 203737.2500 87636.2969 78879.2500 100943.7109
alpha-Irone alpha-Irone 2355488.5000 2402659.5000 2376006.5000 2448265.2500 1302342.6250 1403805.2500 1315587.1250 2174037 1870960.2500 2056028 1163118.1250 1519279 1576106.6250
Alpha-Ketooctanoic acid 480178.2813 545941.6250 550373.9375 968856.5000 416183.3438 374515.0625 516864.7188 563088.8750 757220.6250 545616.1250 452427.9688 519647.9375 347291.5313
Alpha-Linolenic acid alpha-Linolenic acid 2016253.5000 2081354.2500 2142537.7500 2184517 1668598.1250 1722438.2500 1976950.1250 2109403.7500 1512185.6250 1945408.8750 1551610 1642827.1250 1632213.8750
Amidosulfonic acid 596774.5000 650477.8125 584699.1875 660346.8125 558855.1250 538158.1875 534860.6250 594669.1250 574114.8125 624143.2500 578874.4375 560097.6250 518969.5000
ancymidol Ancymidol 482779.2188 551647.4375 483428.5625 421628.9688 414744.4375 405610.1875 431524.5938 437001.0625 408316.5313 484151.9375 428281.2500 495996.5000 431171.8438
Anisatin Anisatin 79287.6953 74176.0156 76097.9375 75964.6250 105438.5313 88891.9531 95333.8047 82312.7188 95154.4297 71468.6016 105460.0859 70047.1484 71645.7188
Apiole Apiole 586713.5000 608822.9375 606654.5000 653773.3750 595684.3125 649780.4375 650114.5000 696614.6875 641966.8125 581293.5625 617796.4375 693798.6250 604681.5000
apo-14^-zeta-carotenal 260155.4219 242583.0625 222426.0938 233713.0156 205894.6875 226334.4844 252415.7031 218132.7031 154275.4219 238734.2031 231536.9375 226567.4219 273290.5938
a polyisoprenyl-major wall teichoic acid (B. subtilis 168) 225844.8281 220112.9063 195481.0313 219057.0313 122037.8203 132916.0313 136681.0938 188760.9844 149735.5469 196204.5156 134300.2031 133946.7813 139942.6563
Arabinonate Arabinonic acid 370086.8438 337519.0313 389038.9063 371355.1563 459619.3750 563131.5000 440700.1875 405230.7500 383715.0625 386714.6563 446797.1250 367332.2813 437799.6563
Arachidic acid Arachidic acid 1726695.2500 1779338.8750 1847821.5000 1803810 1798284.2500 1639197.1250 1727066.6250 2026488.5000 1561825 1904574.1250 1529873 1659929.8750 1645564.6250
Arachidonic acid Arachidonic acid 2247401 2121636 2156288.2500 2112120 2757199.2500 2879892 3298753.7500 2653669.2500 1989769.1250 2777345.7500 2629077.2500 2614405.5000 2662744.5000
Arecoline Arecoline 143365.2500 193032.9063 163226.3906 144443.9375 131175.9219 149745.8594 182797.6250 158907.1250 179946.7656 179030.4063 123385.1484 152504.4844 138266.9531
Arg/Asn/Asp/Cys 208242.7813 216923.1719 203872.1406 199727.3750 58126.3750 65827.4688 49409.6250 127921.9453 104805.8438 119611.8906 52035.6992 54345.2500 45044.4648
Arg/Ile/Ile/Phe 146424.1406 269804.1563 291738.8125 226225.9375 296838.9688 273269.0625 321633.5313 308636.0625 386069.2188 326180.6875 310265.5625 324114.1875 259379.6563
Arg/Phe/Phe/His 72570.6797 100579.1328 56470.7070 57135.2969 63811.7617 57071.2070 82588.3594 75450.5703 123463.1172 76674.1719 73952.4062 66691.5078 72048.3438
Ascorbate Vitamin C 42194.2617 27149.0898 39200.3359 35097.1523 15071.2568 3759 14963.2695
Asn/Arg/Thr/Thr/Tyr 154240.7031 351795.5938 311164.6875 146280.6406 388344.6250 334158.8750 288811.4688 373057.2500 431038.0625 337686.5938 270888.4063 351130.5938 318636.1563
Asn/Asp Asn-Asp 92471.8750 89878.6328 96962.2188 118500.5547 32057.3750 34411.5273 40875.4570 56245.9531 56708.5820 63136.1367 35584.4180 34274.6758 38808.5938
Asn/Asp/Cys/Pro 106503.4766 158073.0938 132851.7344 130955.2266 108228.4375 104994.9297 105027.0391 86458.9922 85763.3984 116678.7656 74555.9766 115443.4609 74559.3594
Asn/Cys/Ser Asn-Cys-Ser 1346339.6250 1862030.8750 2026231.7500 1784153.1250 1453669.5000 1560087.3750 1522768 1770499 2189837 1905506.7500 1477340.5000 2007852 1885520.3750
Asn/Gly Asn-Gly 291893.3438 282063.2500 314456.0313 291802.2500 89277.4453 106115.5391 102470.0234 257490.0781 179180.7344 216465.5469 129521.1719 93438.9062 108812.6641
Asn/Ile/Ile/Ser 439753.1875 410330.5000 451667.5313 418818.4063 360400.7500 373791.5000 319454.0313 442517.1875 407978.5313 401000.4375 347294 306047.0313 332744.2813
Asn/Leu/Asn/Asp 84552.9141 111059.4297 109502.9063 101509.0703 74217.5312 68732.7422 66925.4219 124683.1641 96402.0547 94460.4375 61800.5039 69289.0781 75972.3906
Asn/Leu/Gln/Ser 98714.4688 115566.5781 100289.0625 102650.4141 65747.1484 69085.2891 62580.1133 108059.8516 97679.6641 101492.8906 57034.5234 66193.7344 54862.4883
Asn/Leu/Ser/Tyr 74310.9375 91444.3281 102945.4141 71352 10223.7891 50888.4023 36693.1133 58291.2734
Asn/Met/Asp/Gln 149008.9531 117186.5078 229664.7344 112006.2109 117528.0469 134747.3906 154851.0156 158032.9844 169197.9531 129378.4375 138510.6875 126877.8594 114590.6406
Asn/Met/Cys/Gly 65610.8906 60133.5898 59708.5820 77181.7812 69656.4688 103550.0781 71468.1406 64725.9766 98167.3594 79098.1719 95403.4609 91106.5781 92831.0234
Asn/Met/Pro/Ser 390176.8750 398874.7813 354538.4063 399313.6563 255151.6250 257717.9531 232584.0938 348816.2813 268892.5000 306515.8438 224160.1406 232558.9063 230531.9844
Asn/Met/Thr/Gln 123158.6406 100000.7031 141691.3594 151662.8281 92536.5938 60352.1914 96209.9062 145514.5469 133864.2500 104338.0547 81841.4297 101081.2813 79800.3984
Asn/Pro/Pro Asn-Pro-Pro 235898.2656 239508.8906 245759.6250 259860.6563 164911.9063 151463.7344 153034.9531 195471.4531 206451.6250 221792.6719 149400.1250 155188.7500 142342.1719
Asn/Ser Asn-Ser 84097.4531 86591.0469 91586.5781 86237.8047 118322.0859 114178.6484 106172.2188 119172.1328 100494.9219 127902.5703 117363.5156 129299.7109 104287.4766
Asn/Val/Ser/Ser 78324.7188 93940.6875 137000.4844 78672.7812 46485.6719 41610.1641 48371.7500
Asp/Arg/Ser/Ser/Tyr 156425.3125 175213.8125 163399.4688 184803.1094 153346.2656 169361.5000 130233.4141 212418.9531 202909.2031 191724.3594 118502.9453 146758.1719 156202.6875
Aspartate-semialdehyde Aspartate-semialdehyde 677014.3750 776203.6875 676685.4375 633724.2500 993615.5000 846961.5000 789694.1250 855537.6250 705016.1875 817619.6250 908470.0625 833914.5000 798919.6250
Asp/Asn/Thr/Thr/Thr 100315.8828 110620.4063 102678.0781 117694.2813 59371.4102 61353.2930 63622.5039 87274.9609 69700.9453 82267.7266 54568.3164 63948.4219 55269.0039
Asp/Asp/Asn/Asn/Asn 97858.7656 118513.8047 93991.0703 90864.2344 20288.0605 22824.4141 15854.6299 58910.8203 43226.9688 59731.4180 14718.5215 15219.3750 17833.3906
Asp/Asp/Asp/Arg/Thr 88635.1250 92449.7812 89507.0625 103781.7109 54272.5664 60767.5195 59210.5547 92640.6406 62584.9297 76178.3516 52198.4805 63994.5664 54558.2461
Asp/Asp/Glu/Glu/Pro 103727.5781 70517.6172 87554.5469 104030.8828 42157.5781 32721.6445 39046.3398
Asp/Asp/Gly/His/Trp 59462.3164 40928.7539 52855.7227 50136.8438 15780.8564 28042.0117 28139.5938 29859.2734 25155.1133 12408.5244
Asp/Asp/Ile/Trp/Tyr 73334.4844 71651.5234 61355.3320 102348.8438 83678.7500 85075.1406 78208.6953 103802.6797 121564.4688 108686.8281 82329.4766 61831.7617 82762.8672
Asp/Cys/Gly Asp-Cys-Gly 145821.2656 226354.7656 178574.6719 151711.2969 89187.2500 88319.1172 81294.2500 109979.1328 138244.2344 137579.3594 98403.8281 127325.3672 65119.6758
Asp/Glu/Arg/Thr/Tyr 76536.0234 97819.7578 112588.6250 58173.5898 94052.4844 138657.8281 113195.5547 127027.4297 103442.2891 91781.3047 111601.1328 114611.2891 100699.9141
Asp/Glu/Glu/Thr 3635634.2500 3470096.5000 3434335.7500 3283103 474917.3438 483314.8125 465238.0625 1913595.8750 1794866.7500 1828330.3750 473230.7500 440267.4688 485993.6563
Asp/Glu/Ile/Gln/Gln 221061.6406 233131.9531 235282.5313 199708.2188 16721.0332 18016.8672 166786.1094 138555.7813 138548.0156 14484.5615 20738.2441
Asp/Glu/Ile/Lys/Pro 856502.3125 772809 797785.3125 946001.8750 264837.5938 267041.2813 238143.2031 658936.3125 559979.3750 630937.7500 253318.0625 280001.6250 275469.9688
Asp/Glu/Lys/Lys/Lys 44623.0781 123187.2578 105825.9063 54821.8438 94993.1250 91218.6953 101008.3984 84318.7578 98772.4141 102204.0313 83335.8594 82016.3438 92261.7734
Asp/Glu/Lys/Thr/Thr 95036.6953 136626.6875 114814.1406 105938.9766 112452.3750 124055.6641 60568.0547 104427.2578 159112.6875 126660.1250 87120.6953 103599.8516 91984.3828
Asp/Glu/Phe/Phe/Trp 599093.1250 599442.0625 668311.8125 604788 1253822.2500 1116642.6250 1138206.5000 900542.5000 852187.8125 908124.1250 1313507.7500 1233845.6250 1385555.2500
Asp/Gly Asp-Gly 267872.5938 291260.6563 291993.3125 298792.8750 107371.5156 87809.0078 119932.1953 180054.2969 184887.2031 215093.9219 85643.9062 71724.1641 85399.4688
Asp/Gly/Asn/Asn/Trp 338784.8438 322223.4375 351029.3750 324556.2500 62718.3789 38371.2109 46199.8555 129140.0625 118562.2109 137922.5313 51060.8008 47787.1523 55232.2461
Asp/Gly/Pro Asp-Gly-Pro 159972.7813 138456.5938 139525.0938 137624 92561.1875 138651.1563 161403.4063 134107.0469 131520.0625 141436.3594 98477.5156 89535.3203 98739.7031
Asp/Gly/Tyr/Tyr/Tyr 63389.8281 66627.3281 63097.9766 57965.7617 100742.3750 92743.1250 85422.1719 62793.2891 88352.9219 66599.0625 96949.5391 81988.3516 85195.9922
Asp/His/Met/Pro/Arg 5546260 6042582 5544779 5947761.5000 4487383 4487584.5000 4728117 5550008 5095707 5662941.5000 4209997 3735210.2500 4546754.5000
Asp/Ile/Arg/Thr/Tyr 205564.0781 210609.8281 247306.0781 235482.2344 47354.2031 42247.0625 45010.6406 224103.0938 197225.1875 215199.1563 36215.6797 46178.9453 48761.6133
Asp/Ile/Ile/Met/Trp 397612.6563 748227.3125 375931.0625 506910.0313 354248.5000 366223.9063 419811.0625 494906.0625 357761.6875 462927.5313 325958.6250 500588.5938 354004.4375
Asp/Ile/Ile/Thr/Thr 301723.0313 320335.7500 449592.8125 303932.5938 76996.1953 202458.3125 216797.0781 149606.1875
Asp/Leu Asp-Leu 498583.8125 566279.7500 591477.1250 592025.3750 199708.5156 208001.1875 211487.5469 358593.5313 294272.8750 336738.4688 210022.7031 190363.2188 184066.5938
Asp/Leu/Ser Asp-Leu-Ser 3095021.5000 3394414.7500 3456202 3215171.5000 187865.9844 186335.5938 209638.2031 1680210.3750 1363394.7500 1486920.8750 160041.4688 157243.6250 168718.2969
Asp/Lys/Met/Gln/Thr 1700814.2500 1795229 1724321.6250 1729176.8750 66804.2500 57366.4062 48927.6641 1015036.9380 907227.8750 826470.6875 53533.9062 62945.4336 64637.5977
Asp/Met/Asp/Gly 33992.1562 46546.9219 35714.0352 71815.9453 31275.3184 31463.3008 29872.4531 41328.5117 30507.7832 35221.4453 34129.5469 38989.8438 42540.7578
Asp/Met/Phe/Phe 271833.6563 235977.4063 310076.5313 276424.9063 393811.8125 404486.4063 330659.0313 326741.1250 423149.1563 287817.9688 422984.8750 426371.7813 401962.5938
Asp/Phe/Cys/Gly 226162.8281 165153.3594 156435.9688 159889.4688 85295.2344 88376.9219 92245.6797 112617.5625 100287.7500 142057.7813 86983.1016 85299.5234 79811.7422
Asp/Phe/Phe/Met/Tyr 183067.1094 240138.8438 245073.8438 373362.2188 65923.2578 270228.4063 205057.2500 169165.7656 69323.2188
Asp/Pro/Ser Asp-Pro-Ser 1716417.7500 1792156.5000 1861047.8750 1757132.5000 395194.1250 366768.2500 373691.3750 1116580.1250 935750.8125 1048332 340660.9375 324129.5313 369814.9063
Asp/Pro/Ser/Tyr 401477.3438 370692.7500 411962.1875 349544.3750 305436.9688 238883.8594 269068.8125 361762.2188 338603 347878.2500 241973.4219 238598.9688 265540.0938
Asp/Ser Asp-Ser 170313.7656 141336.0938 137689.7969 161444.0156 25204.6406 37407.3320 35133.4102 74839.7812 68427.6484 100797.2656 32924.5703 43322.7930 32274.6836
Asp/Thr/Ser/Ser 751071.5625 899283.6875 752652.9375 825804.1875 84344.4531 101788.2109 110737.6641 427494.1250 297219.3438 281967.9688 102441.8047 105736.0078 86798.5156
Asp/Tyr Asp-Tyr 186703.6563 232001.7813 201056.6563 219462.1094 81928.2891 84321.3047 70334.2656 182987.6719 132784.3906 160182.9219 61945.7266 65357.1641
Azelaic acid Azelaic acid 213541.7813 289685.7813 334297.0938 680842.7500 212277.7344 214058.5000 1042412 220534.9219 196722.4375 1043137.0630 679231 169672.7031 424258.7188
Behenic acid Behenic acid 64561.6836 93828.8672 60920.6094 74457.3750 229206.7031 235271.5313 230761.8438 189688.4844 92723.0781 203771.7188 229299.3438 180314.4375 215025.4219
Bendiocarb Bendiocarb 147490.3281 119304.3906 119935.4531 117870.6172 109698.4063 92875.8594 103209.7344 120760.2109 100233.9609 104764.1719 101001.7813 102370.3750 104230.5469
Bile salt 2501946.7500 2788293.5000 2305828.7500 1872400.8750 718408.4375 719156.2500 708274.5000 1646208.6250 1576345.8750 1659746.7500 682562.5625 728548.9375 846594
Botrydial Botrydial 695720.1250 926660.5625 1008075.5630 479209.9063 614873.7500 853339.0625 809281.3750 1043783.1250 807144.6875 678481.2500 498882.8125 496507.9688 560388.3750
Brassicanal B 177462.7188 206001.1719 174933.5313 217785.4844 216756.0156 195757.0469 200157.7813 214360.0313 214214 201919.0156 222954.3906 186700.4688 225530.8125
Candimine 129838.2500 129460.5234 103404.5859 134196 68470.8516 70559.2891 56282.5391
Capric acid Capric acid 861776.6250 814996.2500 985961.0625 1376363.6250 580633.3750 566287.7500 874483.6875 752970.9375 1247057.6250 840127.1875 829280.1250 704304.3750 852114.9375
CDP-Ethanolamine CDP-Ethanolamine 5244581 4871965 4879052 5405074 2493597 2557111 2781336.5000 3153439.2500 3039609.7500 3240653 2415410.2500 2423006.2500 2542070.7500
CDP-N-dimethylethanolamine 139729.8125 114586.9609 157081.4375 126488.7266 88950.8125 61966.2969 57465.4648 66100.7422 52297.3242 72620.4297 58435.8516 51584.3281 47224.5859
Cer(d33:1) Cer 33:1;O2 181437.6719 232932.9688 207184.9063 216077.3438 196728.7656 241636.7500 174520.7813 213477.7969 122512.1406 208719.0781 245649 183756.3125 223847.3281
Cer(d34:2) Cer 34:2;O2 334246.5625 353027.7188 418692.0938 335978.4688 307101.5000 419509.3125 331896.6563 357954.2813 277973.4688 366905.3750 333421.9375 339246.1250 444660.3750
Cer(d36:1) Cer 36:1;O2 131551.4688 182091.6719 159071.1563 213308.5625 165911.7188 181511.7656 157871.3906 214031.9688 103546.1328 175552.9219 176310.6406 183719.4219 219287.3438
Cer(d38:2) Cer 38:2;O2 112365.3359 112121.1797 74674.7500 91632.7891 105483.6953 112378.8281 153237.4063 145522.9375 77194.8828 70014.3047 121078.2500 146877.8125 153760.8125
Cer(d40:1) Cer 40:1;O2 255262.3906 310482.2188 300470.6875 407929.9375 134976.1094 204627.9063 180784.5000 245595.4531 160884.6563 216394.4375 169448.6094 220960.9531 178236.5781
Cer(d40:2) Cer 40:2;O2 585537.8125 458917.9063 535545.0625 444385.8125 334671.0313 310150.8750 529912.3750 239379.6563 112845.6875 232629.8125 610527.3750 529469.7500 484105.2813
Cer(d41:2) Cer 41:2;O2 297748.7500 303995.7813 281851.4375 289223.6875 319272.8125 283372.4063 353933.2813 302961.1875 164001.1094 332570.3438 319106.3750 371945.9688 171738.9063
Chaetoglobosin A 62075.5039 81995.5547 84115.6094 71838.5156 84694.7812 115253.5000 95526.9844 268763.8750 117883.6094 196747.7500 75496.3906 93850.9219 128661.7188
Chelirubine Chelirubine 513977.9688 473861.2188 592079.5625 583156.4375 356613.8125 418663.7188 684425.5000 333628.7813 391657.5938 382318.2188 377578.3750 298096.1875 273799.6563
Chenodeoxyglycocholate Glycochenodeoxycholic acid 734907.0625 702158.0625 739317.5000 678189.3750 310361.4375 316564.4375 360953.2813 558363.8750 589943.4375 552813.9375 329971.7813 429061.9063 403402.0938
Chlorate 703253 715234.2500 626290.8125 639800.3125 876683.0625 1038978.3130 999573.6250 650978.0625 700852.1875 696206.6250 1202526.8750 888340.3125 979984
Chlorotrianisene 94850.0859 107661.3359 126065.5547 132238.7656 38943.9727 26032.6621 26038.8633 56343.3984 60671.8242 64921.5117 23393.9277 32765.4961 34566.1289
Cholic acid Cholic acid 10418330 13833708 12612521 14115714 2503105.7500 2507993.5000 2986219.7500 6566105 7745256.5000 7662061 2300087.2500 2360185.7500 2519886.2500
Cidofovir Cidofovir 103559.7891 87616.3594 135221.9219 184317.4688 122281.5781 75149.6172 71256.9922 93111.6641 101613.7813 75683.5391 67209.4141 68552.3984 76124.4453
cis-Aconitic acid cis-Aconitic acid 333558 252048.9063 300137.6250 298488.4375 175511.7813 160953.3281 166589.5938 190291.1719 182915.4375 188719.2969 186344.2969 171740.5781 214064.3438
cis-(homo)3aconitate 246582.7031 244649.5313 257790.0313 257188.8906 281969 328681.9375 263068.5313 275633.7813 245740.9375 285896.7813 259824.4844 252831.5938 287653.1563
Citric acid Citric acid 1031384.5000 1034259.1250 1274131.7500 1241035.8750 911835.3125 854369.6250 939535.1250 86597.1953 58229.6250 86550.7578 897969.9375 949444.6875 1117247.2500
Cladinose 88850.8438 150663.2969 291462.5000 366462.4688 279101.5938 299455.8438 155608.4219 156994.3281 443316.7813 320153.6250 172643.2344 251766.7656 155080.6094
Clavulanate Clavulanate 790010.5000 418784.9688 544967.5625 341601.6563 214076.9375 276880.5000 254029.6875 445309.4688 279515.0313 334450.7813 227450.5625 298781.6250 183894.7344
coptisine 3230445 3617004 4794674.5000 4132525.7500 2305823.2500 2743945.5000 2813701.7500 3279523.5000 3445879 3462957.7500 2581692.7500 2397535.7500 2818299
Cyclic ADP-ribose Cyclic ADP-ribose 21205706 20686250 21378090 19543110 14604927 14633610 14283933 18520368 17510956 17275096 13593847 13657619 13522992
cyclopentanehexanoic acid 85508.9922 94955.6406 117660.5391 98109.2422 93151.7656 107395.9531 97419.1328 88238.4531 79990.7578 85811.0469 84828.3750 96132.9766 102661.2969
"cyclopropane phosphatidylglycerol (dihexadec-9_10-cyclo-anoyl_ n-C16:0 cyclo)" 190877.5469 167633.9063 232903.5156 211666.2188 100687.7656 88478.9453 91304.9297 139255.6094 119189.7969 128710.0469 88988.7891 108432.6250 83982.4375
Cys/Asn/Gln/Arg/Arg 658682 571774.7500 623115.6875 534652.5000 538553.0625 578205.0625 632001.2500 606258.5625 512800 540938.5000 497407.8750 588542.3125 613356.3125
Cys/Asp/Asp/Gly/Pro 94103.4141 64595.4375 84095.5000 73110.1406 117521.6953 87832.0234 84036.7109 59586.0352 117457.0078 119948.8281 103026.5469 108352.7266 114607.3281
Cys/Asp/Asp/Ser/Thr 262673.0625 253522.4219 225157.2500 228513.0313 141385.6875 163514.6563 157573.4375 240843.2344 211849.5156 227851.2344 126288.4453 136064.3438 136158.6406
Cys/Asp/Gly/Pro/Ser 68170.8516 87152.0547 107311.5391 81132.4062 31635.0449 32780.2891 34610.2031 59272.0781 65534.6055 74252.3672 31958.4180 27606.0371 32399.0098
Cys/Asp/Phe/His/Arg 299486.4375 404495.6250 406711.6250 406422.9688 55252.4414 65579.6250 81347.0391 213843.7656 193294.9375 242218.8281 77497.4375 58557.2930 54074.1445
Cys/Cys/Asp/Met/Pro 103988.6406 137172.5000 120712.6875 120605.7969 69953.9766 80700.4375 71087.1484 84455.7812 87682.2422 81313.0078 83796.1328 61507.0820 69084.0547
Cys/Cys/Asp/Met/Thr 274418.3750 266515.3750 317038.4063 192578.3438 346680.9375 251134.5313 272875.4375 355670.7813 324475.5000 368671.8438 327812.4688 302462.4688 298138.7813
Cys/Cys/Cys/Gly/Ser 505560 210940.5156 211440.7500 459078.8438 122218.5469 154122.6563 169284.4063 110910.7188 65909.0703 99700.3359 206266.4844 125574.8438 171555.1719
Cys/Cys/Cys/His/Thr 140051.8750 189563.1719 211807.7344 236424.2344 196492.5625 178621.8750 136387.7344 217729.7031 471856.3125 197190.9688 196008.0625 171439.2188 146461.0781
Cys/Cys/Cys/Leu/Trp 125977.5703 163125.0781 125064.0703 35642.3789 33657.5000 41109.5508 95756.9062 82456.9219 142943.4219
Cys/Cys/Gly/His/Arg 92578.4219 153263.2656 118766.1953 117576.4922 93308.5938 105431.8125 95751.2344 128229.5859 126751.5000 103021.8281 109313.6406 103464.0938 132141.2500
Cys/Cys/His/Asn/Gln 54431.2539 39083.9570 42757.2539 62471.5938 24448.8809 49263.5938 32655.8301 43876.4258 38702.6680 46836.8359 30164.6172 36017.8320 37834.6875
Cys/Cys/His/Gln/Gln 330167.5313 330843.4688 252748.7344 300224.8438 382324.3125 420170.7188 445949.0938 387382.7188 320230.2813 281590.9063 427230.2813 408005.7813 383321.3438
Cys/Cys/Leu/Met/Trp 424090.0625 442323.8438 494991.0313 57957.1602 114041.5000 70310.4766 273782.3438 228701.1719 434384.7500
Cys/Cys/Met/Met/Met 207634.2813 127032.1094 165658.9688 198445.7500 67555.7656 38784.5508 98618.1484 49948.7227 94713.3672 51304.0391 57907.6406
Cys/Gln/Gln/Arg/Arg 746965.7500 755481.3125 877113.8125 777884.3125 39102.1992 28155.2520 29165.9727 368254.8438 306209.9063 383866.2813 27556.3379 27178.5547 23047.0449
Cys/Gly Cys-Gly 133467.2813 167357.3750 181955.5313 133400.4688 80119.0312 86817.9141 75240.7891 150069.5938 116019.7344 159381.2500 91468.0859 84388.3984 80023.8906
Cys/Gly/Lys/Ser/Tyr 258601.1250 278311.0625 277131.0938 278451.8438 134522.6406 103858.2734 126411.8906
Cys/Gly/Trp/Trp/Trp 458335.2813 470128.3438 529241.1250 465998.6250 527333.1250 512506.4063 537113.3125 494782.4688 529326.1250 518108.2500 524652.3125 555036.8125 523428.5000
Cys/His/Asn/Ser/Ser 118531.3594 57458.7148 55999.8672 79066.0078 130045.0938 77429.8984 93875.3672 85440.4688 58055.2812 67014.0547 132154.4063 75280.7344 118879.5078
Cys/His/Pro/Arg/Thr 146956.2969 182446.8125 170436.2188 180668.9219 126498.4844 98721.5859 122383.7422
Cys/Ile/Arg/Trp/Trp 276325.2500 264866.9688 279604.8750 273792.4375 217159.4219 205328.5625 221242.9844 242350.1406 204987.6250 227978.0469 207356.1250 188015.0156 193905.8125
Cys/Ile/Ile/Lys/Trp 57712.2539 73256.3281 84991.2422 43234.5703 144634.7344 100203.4297 80918.6562 90301.0391 98814.8281 70107.3438 90310.1250 105946.6484 85664.3984
Cys/Ile/Ile/Met/Met 115614.6641 106829.9766 106678.6484 112780.6563 75598.3906 84434.0391 97804.5078 108011.8125 109565.2422 90880.8516 83075.9609 55046.6719 66074.7969
Cys/Met/Gln/Pro 170045.5469 196734.2969 159037.0781 267532.6563 380044.8125 395259.3125 403085.5938 245766.2500 230038.8125 223464.5313 465009.0625 417763.8438 354568.5000
Cys/Met/Gly/Pro 11519.6484 13637.7168 15217.5654 8997.9326 7516.9785 11289.2041 10308.5332 13327.8965 12393.6826 13076.4531 10056.5078 11676.0732 9648.2549
Cys/Met/Met/Phe 116616.7969 71316.1641 85015.0312 78619.3672 72270.5547 90171.2734 104967.9766 80259.7344 61838.9414 78754.6875 89604.6016 91200.6328 69718.1641
Cys/Phe/Gly/Asn/Trp 68908.0078 63816.8984 63945.6484 60003.7812 98903.3438 91341.2578 93951.2734 76021.5547 79528.4453 89112.0312 80394.7578 87804.3828 95236.4453
Cys/Ser/His Cys-Ser-His 140316.1250 131318.5781 155486.7656 128652.3125 59027.3438 66928.4531 75651 171639.1563 160829.9375 151633.0156 68034.9375 74704.7812 70697.2188
cysteine-adenylate 68793.8984 102215.3438 69993.2344 82315.5703 60742.6602 53376.7578 51476.6523
cytidine 5^-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate} 255867.6406 287605.9375 243078.8594 235075.0781 297675.5938 304372.5000 294672.7500 301910.2500 294715.2813 269436.3125 324795.5000 283801.5938 301268.0625
demethyl-phosphinothricin 183266.9219 248856.3906 228784.7344 198704.6406 124576.0625 130871.5000 133074.3438 248421.3125 196218.7031 223405 211035.3906 202579.6406 118543.6172
deoxypumiloside 760230.5625 757854.5000 755355.9375 711274.7500 180611.1406 203643.8281 173833.5469 476031.5313 351570.5000 396178.1250 160942.3594 162976.3594 172256.9531
Deoxyribose Deoxyribose 117515.1016 108164.6719 86729.5078 69952.5469 138191.1875 128415.0078 99681.5156 98086.8281 109787.6563 90584.5312 124638.9063 92691.9062 105667.7734
Deoxyribose 5-phosphate Deoxyribose 5-phosphate 268372.0938 357830.7500 335648.5000 297126.8750 256911.5781 289629.0313 261513.2500 173223.0313 164063.9531 136581.0313 226086.3281 228718.3125 236240.2500
DG(11D3/11M3/0:0) 536012.1875 559877.8125 519570 550977 520326.9688 466346.0625 412772.6875 545185.6250 404095.2188 594481.1250 566901.3125 540183.8750 554063.2500
DG(11D3/11M5/0:0) 123646.1563 193469.3750 163308.1719 160115.2344 164635.4063 236214.1563 188810.1250 177348.8125 71817.7812 176967.7969 179737.9688 150248.6875 145467.5469
DG(11M3/9D3/0:0) 279783.5938 286679.5000 276348.9063 255565.7188 162918.6719 189911.7500 158185.4375 253632.7188 200367.9219 220429.8438 148508.7500 167132.6875 166808.2656
Dictyoquinazol C Dictyoquinazol C 165943.5469 126313.7422 99311.4844 87516.1719 106302.8516 96926.9531 104525.7500 101421.2578 119102.6875 142001.0625 115319.0625 127718.0781 95707.4297
Diethyl adipate 209885.4844 200485.9688 250274.3125 287210 201442.0313 199069.0938 210414.8906 154383.8594 240948.9531 178834.4531 186573.7344 206080.3438 191779.1719
Diethyl oxalpropionate 4-Heptenal diethyl acetal 487743.5313 415877.3438 428680.3125 436330.7188 367758.3438 343119.6875 449998.8438 426397.4375 554738.5000 489124.3438 384350.6250 605918 394421.4688
Diethyl tartrate 66628.8906 74665.6719 49218.8398 80710.3984 79142.4219 72166.1562 58036.3086 72607.0781 66888.9141 65822.1094 102020.1719 63716.7266 53162.4922
Dihydroclavaminic acid Dihydroclavaminic acid 132081.4219 168978.5313 149825.9063 149543.8125 46924.8164 50310.0039 57009.0039 138595.4531 123388.0625 131580.5938 38715.4961 38762.0742 43421.5938
Dihydroxyacetone phosphate Dihydroxyacetone phosphate 27685.3281 24134.7832 26187.6250 102964.1719 147447.2813 141272.4688 22472.1211 21593.8203 25283.1797 160477.3281 141630.8281 159014.9063
Diketogulonic acid 384253.5313 452761.6250 671465.1875 675438.1250 381061.1563 437646.5000 477283.9375 196038.5313 473131.8125 386466.8438 398419.4688 433727.8125 546339.0625
Dimethyl adipate Dimethyl adipate 498874.1563 344797.9375 242756.7969 500330.3750 349740.2813 260323.3750 326077.0938 438855.4688 599483.6250 429757.9375 404435.6250 362996.7188 227029.3750
Docosahexaenoic acid Docosahexaenoic acid 332298.7188 354882.2500 334711.7188 384048.6563 556284 513831.1563 538390.7500 457323.0938 344187.3750 420360.8750 400857.4063 455029.8750 504547.6875
Docosapentaenoic acid (22n-3) DPA 1158558.3750 1338926.7500 1249727.8750 1339462.8750 1681976.7500 1721045.2500 1656493.5000 1665372.1250 1212083 1626747.8750 1485787.2500 1473355.5000 1432182.8750
Dodecanedioic acid Dodecanedioic acid 145698.9063 139989.1719 143330.0625 184098.0469 110147.3438 112998.3359 192659.4844 127690.8438 117340.6172 204346.1563 151009 110357.2266 133022.3125
Dodecanoic acid Lauric acid 2674989.7500 2724798.5000 2606974.7500 3717485.7500 2249854.5000 2480717.5000 2609389.5000 2996507.5000 2508360.5000 2278385 2358390.2500 2260299.2500 2542002.2500
Dopamine Dopamine 5161638 3801784.7500 4276852 4939109 2526216 3292873 2478983.5000 3568361.5000 4251790.5000 3246799.2500 2545391.2500 3103183.2500 2642937
Dopaquinone Dopaquinone 314760.7188 313039.9375 287117.5625 309171.7188 212517.7969 194222.5469 192496.4844 288324.0938 233932.4844 290310 225444.4844 183574.5000 234973.6094
Drotaverine 71680.1328 132733.9688 96726.6953 112007.0078 130505.5078 82031.7734 158056.8438 107596.5156 83448.5312 175317.1250 170940.1094 108984.4219 116264.5547
dTDP dTDP 533440.6250 497661.0625 595219.7500 450943.0313 541718.5625 512031.6563 584529.1875 1022984.7500 831270.0625 965419.2500 489907.9688 528751.8750 517748.2813
Eicosenoic acid Eicosenoic acid 324514.6250 277161.4375 246700.0313 257711.4844 392891.8125 366822.8750 417466.5313 401437.3125 309202.8125 394745.1563 391266 358349.1250 341745.9688
Epinephrine sulfate Epinephrine sulfate 122503.0391 127660.8359 115540.5859 138674.6875 99049.5547 95219.7266 103921.3594 129526.2422 117605.0078 135325.3281 79884.0469 72792.3281 70643.2891
erucamide 13Z-Docosenamide 204476.9844 248972.0938 216987.7813 194609.1875 228550.0469 212419.3750 214167.3594 236358.1875 154897 231323.9375 198191.8125 202459.9063 244494.1406
erythro-L-galacto-Nonulose 98261.3125 78446.7734 93797.7891 122568.7031 79258.3047 121563.4453 98583.2422 86159.8203 61729.8281 85082.6406 96139.7656 92227.4766 123921.5781
Erythronic acid Erythronic acid 4090587 4140147.7500 3733978.5000 3804357.7500 1844188.8750 1905159.7500 1702688.8750 3331778 3050331.5000 2947199 1483309.3750 1484082.6250 1527392.3750
ethyl-(2R)-methyl-(3S)-hydroxybutanoate 92915.4609 81505.8047 85046.2734 93616.3906 90233.9766 77928.0469 92907.4531 89116.5156 81292.8828 88797.2500 77717.6172 95995.3906 79860.6719
Ethyl 3-oxohexanoate Ethyl 3-oxohexanoate 274519.8125 312506.5938 275994.8438 486925.1250 219055.3438 256908.7813 417511.5000 235860.4844 327821.7813 427772.4375 323781.5938 248378.4063 289408.5625
Ethyladipic acid 342340.7813 331564.1250 326239 283927.1250 382267.8750 397303.9688 333776.6875 322137.6875 300180.8438 308221.0313 398216.9688 301321.4688 431325.9375
Ethylene brassylate 47279.6602 43605.9102 40471.6719 43839.0781 50568.7500 46216.4258 37240.9375 41522.5664 63494.3086 41850 55406.0781 43286.6797 49598.2695
Euchrenone b3 119100.1797 129678.9453 111251.7969 98918.0625 120053.4375 124804.3984 137327.2031 109208.3125 129770.1172 114317.3516 131005.8750 140553.2813 106130.7891
FA (19:1) Nonadecenoic acid 310144.1563 381023.3125 369161.4688 328464.0625 379802.9063 328532.2500 377179.9375 461957.3125 298872.3438 440630.4063 365431.2188 401463.7813 391903.9688
FA (23:1) Tricosenoic acid 95680.5312 89294.0938 105672.0703 72115.2109 173947.7500 174038.7344 179465.8906 154448.1563 117247.1875 150805.5625 163694.1406 150719.1875 178409.5000
FA dioxo(10:0) 216248.5156 210854.6406 200589.0938 245673.7813 198716.8906 239397.8281 345540.4375 191713.7031 263990.2188 210133.9063 243009.8750 225378.4688 207032.8438
FA methyl(16:1) 915043.1875 870540.6250 985143.8125 941476.1250 746377.6875 712980.9375 738839.8125 800398.8125 599663.6250 825789.0625 714934.1250 715135.5625 690797.4375
FA methyl(8:0) 3957838.2500 3551326 4266353 5891147.5000 3257148 2639147.5000 3199505.5000 3436775 5980450 2937941 3419341.5000 3513794.2500 3154350.5000
FA oxo(7:0) 709370.3750 637363.1875 687919.5000 948436.6250 432432 522467.9688 531013.5625 608411.3750 1110164.7500 667411.9375 447497.0625 537297.0625 417034.8750
ferric dicitrate 103073.8438 93519.3750 104478.1563 123350.3125 70686.6328 99225.7031 85409.5547 81245.6875 95521.0469 77945.2656 66436.5859 84182.1328 64079.7227
Ferruginol 298106.6563 321887.3750 214248.7188 314669.5625 408837.1563 387830.5313 367748.0313 348074.2188 287468.6250 325804.0313 401444.0313 387763.9375 388767.7813
Flavaprin 79936.2422 89445.6875 86797.4922 72087.0547 118959.3281 119274.6406 95568.6016 97058.4844 93883.4219 95737.8906 109782.3203 124209.2031 120098.1328
Flucythrinate Flucythrinate 179196.5469 199219.0781 186468.6875 203584.6719 147892.7500 120395.4531 143075.9063 166780.5000 153040.8906 173546.1250 113874.7813 108419.1016 107441.3047
Fluocinolone Fluocinolone 75196.5000 85265.9375 62375.2969 75890.0391 77763 84664.7812 82396.9375 91835.2031 86651.6406 83499.4922 83835.9297 96456.8750 62062.3516
Formylglutathione 169429.5781 128831.1484 149263.6875 126392.6484 125190.2500 127038.9531 163932 113143.5703 100514.6016 102902.9609 164094.6875 122140.8828 90051.5703
formyl-isoglutamine 146232.7344 150511.6094 143846.2813 160954.3125 31571.1875 37571.0039 31265.4941 98797.1172 69709.6719 81190.3594 23867.7051 35652.5586 33147.0859
Formylpyruvate 755435 693540.8750 742247.5000 869629.8125 355399 413986.5938 359651.0625 507599.5313 410766.1563 528078.5625 338677.1250 314043.8125 386310.3438
Fructose Fructose 5635066 5682481.5000 5610868.5000 5759469.5000 6164343 6750027.5000 5960329 5730056.5000 5616877 5697149.5000 5530474.5000 5471956 5707087
Fructose 6-phosphate Fructose 6-phosphate 1273345.3750 820465.1250 837557.8750 1232682 900968.3750 1081647.3750 1021950 754827.1875 762406.7500 788513.6875 932870.5000 906417.8750 1108905.6250
Fucose 1-phosphate Fucose 1-phosphate 266528.5000 233811.2813 251381.3438 211901.6094 47264.5508 30346.6035 33185.2383 139112.3594 110901.7734 102250.9688 63166.8477 40688.4648 38040.3750
Fumaric acid Fumaric acid 377673.2188 418357.4063 362700.3750 309069.6250 243493.4063 215062.8281 157330.1406 298897.3438 329192.5625 241021.9063 254374.0313 195014.7344 198459.0469
Fumarycarnitine 184055.1406 176546.3281 208269.1250 179987.2656 254293.0156 218269.0313 215388.4531 205890.5156 213043.7813 222123.9063 194545.6094 192795.7500 207874.6875
Galactinoldihydrate Galactinol 103334.3672 94899.0625 96595.1328 106500.6484 140117.6719 140980.2031 128405.6875 114396.9688 123125.7578 82115.2422 128349.5000 108088.0547 129741.8125
Galacto-2-heptulose 144361.6094 101498.2031 95243.6406 117035.6953 104402.6563 122697.2422 117625.7422 123317.7813 114001.6484 134038.7031 107566.8359 129450.0859 58602.6172
Galactonic acid Galactonic acid 68240200 66479596 66328420 65701488 51790796 56547648 56718904 59389500 58724004 58169324 52283956 48671860 50332276
Galactose Galactose 2478000.5000 2048307.5000 2185034.5000 2404390.2500 2826322.7500 2887873.5000 3017195.2500 2615656.7500 2567609 2714869.2500 3201767 3104972.5000 3269554
gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 341440.3750 417652.9063 310687.9688 310547.5938 109854.6719 98714.7422 85105.6016 308687.6875 207746.2813 238337.1563 69542.1172 70927.4688 106732.3594
"GDP-3_6-dideoxy-D-galactose" GDP-3,6-dideoxy-D-galactose 1705916.8750 2109302.2500 2324224.5000 3055461.2500 1414914.8750 1433053.3750 1684475.3750 1556359.8750 2053217.5000 2131731.7500 1271227.6250 1661382.3750 1580346.6250
Genipin Genipin 281035.6563 404631.3750 465996.9375 302594.2188 161834.7500 226583.2344 255072.4063 408940.5625 316114.4375 372968.8125 364086.4063 288675.7813 210356.3438
Gentisyl alcohol Gentisyl alcohol 182162.2031 136978.2031 133955.6719 147305.3750 135778.5000 130784.4766 136157.5313 133273.4531 104035.7422 169752.9375 143615.7656 155956.8906 116961.7344
Gln/Val/Pro/Pro 186566.9219 184084 224640.6719 201367.3906 111168.4219 118892.1328 142034.7344 177781.3125 134641.2500 145685.1719 107327.8672 102633.6250 109425.9688
Glu/Ala/Gly Glu-Ala-Gly 162386.7656 188600.1719 169177.5781 165484.5625 91576.9609 88632.0391 108573.5547 110940.6172 89310.1797 103826.8672 81066.3906 79696.1719 102235.7188
Glu/Ala/Ile Glu-Ala-Ile 108226.7734 149871.1563 136634.3594 108991.2266 69004.6250 3759 63727.9648
Glu/Ala/Ser Glu-Ala-Ser 3660866.7500 3728785 4342432 3753229.7500 988891.5625 999146.6250 1073594.7500 2436615.5000 1994905.5000 2175315.5000 1376070.6250 1337551.7500 1013598.3130
Glu/Asp/Phe Glu-Asp-Phe 80651.4688 81865.4688 93147.8516 101857.7422 45598.3164 44552.1445 46379.1562 52019.1367 61318.7812 64250.3984 26986.0352 22200.6250 30211.5098
Glu/Asp/Pro Glu-Asp-Pro 159953.6406 151158.3906 140506.1563 145533.8594 50378.4258 41789.1328 45378.2148 104671.7813 86334.9062 79753.6797 48734.6055 53544.1289 44746.7852
Glucosamine 6-phosphate Glucosamine 6-phosphate 181308.7500 140190.7344 133350.3125 217684.3438 271361.2500 356730.9688 340119.8125 224030.1719 186649.6719 223599.5156 380711.0313 300075.2188 394618.3125
glucosylglycerate 290499.7813 247604.6406 243680.1719 312565.3750 256642.9375 284145 303046 280034.4063 200953.2813 313720.9063 289853.9375 267084.6563 268242.5625
Glucuronic acid Glucuronic acid 150787.6406 130471.7500 142763.3750 182440.7969 191506.4375 234625.4688 205540.0156 140350.3750 131060.8281 116744.4297 180433.4375 195825.5469 229323.1875
Glu/Glu/Glu/Phe/Pro 175187.6719 186141.7188 188684.7813 184227.7031 165865.9219 187288.7656 178169.1563 209919.0625 231778.0313 195611.4219 161452.6406 175652.9063 172575
Glu/Gly/Val Glu-Gly-Val 98201.1328 97342.5859 198414.6250 95314.0312 69215.0156 69497.8984 64866.8672 90986.3516 75926.3672 92885.8828 69604.1328 66607.8516 78717.1484
Glu/Leu Glu-Leu 1655919.3750 1803706.3750 1670939.8750 1697750.6250 244936.2344 281973.3438 225306.3906 951623.6250 753350 912227.1875 246919.9375 228243.1719 236738.4688
Glu/Lys/Met/Met/Pro 104902.3438 105224.2422 112806.6719 102664.9531 60494.8203 50779.7305 56267.7344
Glu/Met/Ser Glu-Met-Ser 112507.2734 149864.8906 138199.5781 114014.1797 394315.7188 363758.1250 363504.6250 170048.5781 175296.4531 173606.2500 371313.8750 336995.0625 403708.0625
Glu/Phe/Asp/Asp 20537.7207 24862.8730 23022.5508 16189.2959 27577.2930 27495.4238 28658.9512 24857.8105 20533.1211 19908.1445 15179.3994 19161.8926 20467.4512
Glutamate methylester 580532.5625 623038.5625 589152.5625 609636.3125 558001.5625 554390.1250 630728.5625 679585.1250 686981.9375 627095.5625 436682.1563 437642.0625 514358.7188
Glutamic acid Glutamic acid 92326192 92951440 89178760 82385032 129864496 124702728 129525008 103389680 93846568 98586760 131506784 127960536 121599560
Glutamic gamma-semialdehyde 285661.7813 299699.1875 315964.7500 297613.1250 114594.3906 121359.1797 119709.5781 246821.3594 228980.9063 242541.4063 102351.9375 109505.1953 101699.1328
glutathione sulfinate 715523.2500 959954.8125 969169.3750 1034119.1250 701470.2500 882666.5000 820103.8125 779674.6250 947634.6250 931745.8125 730941.0625 794520.0625 915807.1250
Glu/Thr Glu-Thr 10941855 10470738 11011357 10854827 2354104.5000 2934851 2809229.2500 5939140 5322818.5000 5550508.5000 2924899.7500 3124285.7500 2604094.7500
Glu/Thr/Val/Gly 96648.9688 110632.8750 104543.7891 121315.0859 55781.2188 63402.6172 72435.4453 84287.0938 81571.3359 94576.8516 61205.3555 76557.9062 70950.7734
Glu/Val/Val Glu-Val-Val 347679.2500 357207.0313 340204.8125 357782.6563 148252.9219 169215.4844 176723.2813 264086.0938 226969.8906 278556.7500 163446.3438 170698.4844 160007.1094
Glyceraldehyde 3-phosphate Glyceraldehyde 3-phosphate 50594.5352 32910.4023 36305.6094 37125.8320 16095.4434 3759
Glyceric acid Glyceric acid 323018.9063 342145.9063 342705.9688 334437.3750 249392.2188 273686.1250 241938.4375 234644.8594 234409.9063 230690.9219 247699.9844 268170.3438 270581.5313
"Glyceric acid 1_3-biphosphate" Glyceric acid 93236.8672 100286.9375 103613.2031 99483.8203 52323.9336 52802.1133 49449.8828 61025.5234 67490.0938 54906.8086 53573.0195 49013.5195 67199.7031
"Glycerol 1_3-didodecanoate 2-decanoate" 518645.2813 548291.5625 485975.7813 550804.5000 322168.7500 317593.2500 404547 429925.8125 306006.6875 406313.1250 338809.5000 332875.8125 336058.6875
Glycerol 3-phosphate sn-Glycero-3-phosphate 8390782 7132260.5000 7112456.5000 8194332 18231402 19751948 20989552 8978857 8425735 9239978 20956896 17224964 19810264
glycero-L-galacto-Octulose 498571.8750 497123.0625 430304.3125 465194.9063 566665.4375 646631.8750 558079.8750 598705.6250 559271.3750 580909.5000 622032.1875 720497.6875 468185.0938
Glycerol tributanoate TG 4:0/4:0/4:0 168445.8750 163350.6563 168624.3750 171586.9063 107894.5703 146372.3906 105543.9531 171775.0781 112033.1406 171160.0781 112621.8047 109494.1406 116827.3828
Glycerol tripropanoate 34355.1836 36014.1133 47764.8203 85673.7969 39808.9961 36259.2969 115883.3594 35663.3086 43390.8203 94959.9922 79998.5078 35353.0586 48788.2344
Glycerophosphoglycerol sn-Glycero-3-phosphoglycerol 14793153 14424811 15614770 15039941 11410838 11291440 11004988 11358475 11148887 11467025 10861115 11055809 11504233
Glycine Glycine 2114698.2500 1966813.8750 1904691 2035357.1250 2016358.3750 1972269.3750 1902140.2500 1954404.7500 1808320.7500 1985575 1964728.1250 1791442.7500 1857043.6250
glycyl-L-hydroxyproline 1393718.7500 1472486 1337255.6250 1362023.6250 133503.1875 130051.9063 132613.7500 760819.8750 597065.8750 697583.7500 133636.5000 126583.1328 134062.1875
Gly/Ser Gly-Ser 178627.4844 178324.7656 154205.7656 164174.6875 42951.1523 41795.6992 33242.2148 119698.4375 89082.6953 93603.4219 43709.0898 37736.0156 30040.0977
Gly/Ser/Tyr Gly-Ser-Tyr 5109021.5000 5596801.5000 4983841 4909155 2930000.2500 3077610.5000 2865809.5000 4516036.5000 3885342.2500 4288027 2824673 2942983.5000 2882285
"Gossypetin 7_4^-dimethyl ether 8-acetate" 63322.1680 72702.8672 76956.3359 82647.6094 120613.7656 106920.4766 94690.5781 98535.0781 94492.8281 83623.5391 129757.5938 106626.2500 125830.0859
Guanosine diphosphate mannose GDP-mannose 120120.2734 112679.1172 126543.1328 110710.3281 102562.5391 85888.8281 95385.9844 98005.7109 93085.3594 87379.6719 82050.7969 73638.3906 72680.3359
"Gulono-1_4-lactone" D-Gulonolactone 3878788.5000 4202189.5000 3997803.7500 4200662.5000 4262541.5000 4358026.5000 4517361.5000 4169930.5000 4099056.2500 4216823 4494919.5000 4329899 4262469.5000
Heptadecanoic acid Margaric acid 1465144.6250 1386079.3750 1500157.7500 1707881.1250 2390398.2500 2339029 3128175 2227331.2500 1522882.6250 2616777 2671741.2500 2682592.2500 2868241
heptaprenylphospho-beta-D-mannose 144446.7969 421623 403425.8438 337971.7500 201704.2344 250128.1719 249662.9844 192942.5469 307767.7500 363302.8438 92030.6328 318898.1250 240632.2813
Hericenone C 88649.7734 103958.8672 74729.0391 121417.5000 63233.0039 64384.7656 59170.4883 86037.2656 61146.2227 93955.2188 36885.9570 49779.7148 54421.1289
hexafluorophosphate 103305.1016 77799.8359 101780.4141 105375.5859 109280.8828 73715.7031 71711.5938 101448.2734 96872.7344 100540.4922 93690.0938 81209.7578 86732.4844
His/Arg/Arg/Val/Trp 218852.9375 225177.3281 253255.8125 239380.0781 254570.3594 242565.2969 215672.7188 200094.2188 245688.0781 230131.0469 252961.4375 211082.0938 210606.6563
Hydantoin-5-propionic acid Hydantoin-5-propionic acid 139436.4063 114184.2734 137499.9688 163891.2500 28511.2656 33116.0820 42720.9492 93107.0078 68652.8750 84043.1953 39525.5781 33456.3828 29979.8516
Hydrogen phosphate Phosphoric acid 23693572 23982402 24587120 25379216 24807310 23557140 24797746 25305414 25777790 26772988 25050872 24955234 24638280
hydroxy-3-(tetradecenoyloxy)-propanoic acid 74810.0156 99954.5781 62399.9062 77508.6406 82050.0078 69393.0156 103859.6094 86342.8750 62615.6484 108972.5469 91331.9844 79491.7266 71978.3047
hydroxylauric acid Hydroxylauric acid 173560.0625 225032.7188 185665.8281 201512.0313 192284.0469 120206.6641 126856.3438 166394.7813 142141.5938 182440.6094 109189.4375 143196.5156 136481.9219
Hydroxymethylphosphonate Hydroxymethylphosphonic acid 2879991 2755924.5000 2699137.7500 2570111.7500 1464149.8750 1529101.6250 1649319.7500 2011289 1757144.5000 2131800.5000 1794604.5000 1628590.6250 1565228.3750
Hydroxypropionic acid Hydroxypropionic acid 2840560 2579285.2500 2642729 2466185.2500 2442893.2500 2244491.5000 2436049.5000 2208383.5000 2594476.7500 2742340.5000 2176395 1940467.8750 2123280.7500
Hydroxypyruvic acid Hydroxypyruvic acid 219167.7031 139425.0625 145138.0938 223705.7344 230121.3281 227291.4063 342142.9375 119340.1797 115888.2188 109087.9141 290045.3125 159454.1406 157749.9531
Hymenoflorin Hymenoflorin 28441.1875 35282.5000 31547.4023 43777.9414 40821.1328 100812.7344 55794.6523 31787.8359 36824.5977 65227.6289 38229.0469 34167.5234
Hymenoxon Hymenoxon 58334.8008 53689.2109 77822.8281 46169.1836 124582.1641 134384.3906 174550.3594 82871.7812 74841.9062 62000.3984 126266.8906 83861.3516 92124.1406
Hymexazol O-glucoside Hymexazol O-glucoside 105976.3750 94223.5469 111811.4453 121169.9609 56072.6328 51281.2305 37450.1328 62213.9258 71555.3672 60983.5117 32170.9355 46707.1055 61311.6602
Ile/Ala/Ser Ile-Ala-Ser 362827.1250 365526.7188 397113.8750 366350.1250 80908.2734 83518.6797 77090.5938 245735.0313 188419.6719 232968.3125 66136.6719 73777.4062 91507.5000
Ile/Asp/Gly Ile-Asp-Gly 173558.6875 189787.7656 198414.6250 184736.5313 35962.7422 44494.4102 40061.3320 122021.8594 101821.9688 106637.7969 48387.7227 37742.0430 42222.0039
Ile/Lys/Lys/Ser/Val 91775.2734 159051.6563 162499.7500 100008.7109 121298.2188 112697.4844 128826.1250 148975.9688 126270.4297 140060.1563 124106.8906 108406.1016 108397.4063
Ile/Met/Met Ile-Met-Met 149769.5781 176740.8281 168782.5313 191836.7813 77152.9922 95410.0625 84450.2969 133529.7656 138643.7656 141298.6094 84757.1797 81121.3203 90198.6797
Ile/Ser/Thr Ile-Ser-Thr 170446.0156 173135.3750 175692.7813 149294.7813 114388.7422 125402.4844 123132.6406 158808.6875 145055.7188 147462.1406 111785 129241.7500 124878.9297
Ile/Trp Ile-Trp 250334.6563 325439.1250 271905.8125 260954.8750 149872.0469 97721.9766 148307.4375
Ile/Tyr Ile-Tyr 154373.2188 94716.0547 253766.7344 124042.7266 132393.5000 101471.9688 141182.8125 130130.1250 179845.5000 194335.0781 133727.2969 134447.9063 132651.8594
Imidazoleacetic acid ribotide 520518.6563 403633.4063 488003.2500 467651.1250 79118.8984 255773.3750 264881.6250 258320.6719 92861.1406 77461.2812 68683.5312
Iminodiacetic acid Iminodiacetate 32420484 30487302 31605036 32903074 18061844 23607486 22748066 30283446 27125912 30732556 20748600 21143542 25517992
Indoleacrylic acid Indoleacrylic acid 172896.8438 159843.0781 144457.0625 175787.9063 146446.8906 147255.8438 148974.6563 164748.2031 147782.2813 175387.6094 142335.5469 158115.7656 168801.4844
Inosine Inosine 524176.9375 453134.8125 442535.3750 469756.1875 369326.6875 504305.9063 441495.2188 429519.3438 570279.3125 520874.5313 435883.6250 391875.0313 435711.3438
Inosinic acid IMP 6412921 5493158.5000 5364599.5000 6628084.5000 6176381.5000 6479097.5000 6604249.5000 3726399.5000 3513585.2500 4192240.7500 6403135.5000 6244470 6518961
Inositol cyclic phosphate Inositol cyclic phosphate 211659.8125 194162.5000 194854.1094 194407.4063 151442.7344 148633.7969 142929.7500 151311.9375 185375.4063 166743.1875 144136.2031 147854.1875 141125.2656
iodovulone I 114796.2656 91415.8594 82487.2812 94489.6953 54735.8320 69591.3750 84700.6953 76919.1172 125241.3438 100781.2656 59575.3281 73671.9531 72701.2500
Ketoleucine Ketoleucine 783371.9375 909618.1250 1005317.4380 1101626.1250 727225.4375 758290.2500 963816.9375 1010884.3130 1556181.7500 1254115.6250 732434.2500 835217.1875 906149.1250
kifunensine 20235236 19973088 21269864 20507044 12579163 13211301 15157746 18332276 18771486 17487454 14787943 14756597 12657123
LacCer(d32:1) LacCer 32:1;O2 2217781.5000 1959626.8750 1770993.8750 1992512.5000 1912906.5000 1960318.7500 1918000.7500 1973033.1250 1546105.3750 1885851.1250 1989297 1811890.2500 1890538.7500
Lactic acid Lactic acid 74622256 70284488 81237376 70690912 43126916 48023960 45353256 58017100 72552784 62898480 42531736 39044376 38811164
Lactosylceramide (d18:1/12:0) 5463746.5000 6945037 5447630.5000 5256771.5000 5850018.5000 4620823.5000 4695305 6805099.5000 5718749.5000 6820049 6434659.5000 5664473 5646973
lesquerolate Lesquerolic acid 42177.1172 64998.6055 77365.0703 48380.8164 36726.4961 46448.7031 58925.0039 45719.8594 104837.8203 75410.1484 69800.3828
Leu/Ala/Ala Leu-Ala-Ala 3403325 3510914.7500 3507381.5000 3338797.2500 1531137.1250 1269687 1376187.2500
Leucodopachrome Leucodopachrome 42788.3281 31646.3613 36505.6562 36735.7305 87976.1875 81358.5078 134371.0625 35989.8828 38317.2930 36038.5781 86846.6172 33773.4141 34058.6328
Linoleic acid Linoleic acid 5747997 7512826 7459731.5000 7774534.5000 7028655 4206373.5000 4046483.7500 7524435.5000 5676744.5000 7652197 6266105.5000 6752278 6988658
Longifolonine Longifolonine 2805691 1999291.3750 2148977 1750087.1250 1900637.2500 1812783 1901757.1250 1980790.8750 1748629.8750 2291270.2500 1630323.6250 1996891.1250 2100150
Lynestrenol 227605.1094 252276.4063 224700.4063 290009.2813 316530.4688 254928.7813 287734.2188 262583.3125 290002.3438 261936.9219 290026.3438 256695.0156 359334.0625
Lys/Arg/Arg/Arg/Arg 9836304 10526367 9866524 10321528 3806562.5000 4200341 4472672.5000 6669734 5777641.5000 6053167.5000 5114561 4293011 4376771
Lys/Gly Lys-Gly 1016949.7500 659061.9375 651837.3125 1217615.2500 91233.1094 114158.6172 121545.8203 381587.5313 288237.5313 415478.8125 102070.5156 98866.5000 106529.0313
LysoPA(16:0) LPA 16:0 119755.8047 137525.2344 128272.7031 189829.0625 42745.4961 32531.9590 51619.1914 51645.3086 29363.9531 37932.0625 37625.5195 42154.1250 81627.1875
LysoPA(18:1) LPA 18:1 166219.2656 161348.0313 168018.4531 175732.5000 88842.3750 92052.0391 103311.6719 85983.7656 94195.1797 93584.0859 90008.0625 101539.0313 72799.3750
LysoPC(20:3) LPC 20:3 92035.0156 105205.9375 148267.5000 54297.8164 110586.3828 49050.6797
LysoPE(18:2) LPE 18:2 145794.3906 150246.2813 201593.9531 233727.0469 192456.0469 155010.7969 235067.8125 165756.4063 172973.1719 198892.9219 147285.2813 185484.1406 192194.9531
LysoPE(18:3) LPE 18:3 120323.6641 104737.3828 109231.1641 144440.6250 114035.6094 102488.4844 108218.2813 101927.2734 114121.1875 141158.9219 72175.6016 92839.1016 95475.5859
LysoPE(20:4) LPE 20:4 178546.7656 157097.1250 173026.6094 190394.0625 280790.8125 253260.0781 333706.9063 167107.1406 179877.7188 181080.7500 269474.0625 198193.2031 211058.5625
LysoPG(16:0) LPG 16:0 1786200.5000 1785102.6250 1715655.8750 1673519 1475505 1442561.7500 1448989.6250 1799653.3750 1542283.7500 1910531.2500 1291110.8750 1318156.1250 1490878.2500
LysoPG(18:1) LPG 18:1 320237.3125 367604.4063 340104.2500 335202.0938 324339.7188 361747.3438 334593.2188 418518.6563 365151.7500 343648.3125 329743.6250 356089.5000 340405.1563
LysoPG(18:2) LPG 18:2 275252.8438 306825.0938 304203.2813 365317.5313 237920.1563 239118.2813 291309.7500 344974.2188 316190.7813 305867.8125 223573.8750 287015.6563 237903.7031
LysoPI(17:0) LPI 17:0 133835.3125 111334.6094 93517.2188 117700.5938 68774.1562 84944.3594 78536.5938 115796.4766 64468.8203 85822.4766 67397.4766 72135.7891 78877.5078
LysoPI(20:3) LPI 20:3 72348.1406 89182.8672 86343.8281 85210.8828 138895.4219 175244.7969 153329.9531 125881.8516 120600.7656 105559.7188 159593.3906 120508.1406 161031.0156
LysoPS(16:0) LPS 16:0 53429.5977 58217.0352 37712.5195 72426.2734 112571.7969 126439.0313 106865.1094 124639.1172 101461.3203 118031.4844 116313.3125 105456.2109 133313.6875
LysoPS(20:4) LPS 20:4 105666.1875 120209.1953 119515.4609 99379.5938 487886.6250 508455.2188 524672.5625 330177.4688 291133.4688 334706.9688 467913.8125 511892.6563 562192.5625
LysoPS(20:5) LPS 20:5 53771.6328 65300.4023 44601.0859 47755.9258 181487.5781 205019.4375 207547.3750 100339.3125 124885.0469 142670.2500 191930.1719 203765.5781 210061.5938
Maleic acid homopolymer Dimethyl maleate 439733.7188 356412.3438 492237.8125 613466.0625 333664.2188 396101.6563 346201.7813 434363.4375 920712.3125 352608.7813 385957.8125 455862.6250 457728.4688
Malic acid Malic acid 2862844.5000 2391262.2500 2732559.7500 3609270.2500 1380784 1404645.6250 1593889.6250 1436321.8750 1564783.8750 1891942 1297892.1250 1161183.5000 1413038.3750
Malonic semialdehyde Malonic semialdehyde 1855026.2500 1972671.3750 1820582.6250 1882940.2500 1909474.2500 2049073.7500 1942104.2500 1918470.2500 1843892 1842270 1924863.6250 1902462.7500 1976347.1250
malyl alpha-D-glucosaminide 1243290 1165212.3750 1199244.7500 67021.9375 180460.5156 78065.8906 464683.7188 538795.2500 992235.8750
mandeloylglutathione 209091.6875 154456.1875 143525.9375 192062.4375 202322.7188 252367.6250 231335.4219 160485.0313 151265.5313 180068.9063 246018.4375 228194.1563 282271.6250
Mannitol Mannitol 5827401 5771003 5815858 5826315.5000 8098038 8083146.5000 7675520 6838443 6537334 6642648 8016207.5000 7983225 8280951.5000
Mannitol 1-phosphate Mannitol 1-phosphate 3080709.7500 2056129.6250 2059374.1250 3206860.5000 1885998 2145020.5000 2132869.7500 1770559 1584737.6250 1896939.6250 1974098.7500 1909899.7500 2208904.2500
Melatonin glucuronide 102855.4063 62223.7539 79321.0234 61511.8516 85599.5469 79175.5703 97509.2812 70937.1797 68147.5234 77939.8047 83077.3516 76551.9141 72286.4766
Metazocine Metazocine 161293.7656 142301.8594 155400.9531 162451.9688 133020.4219 145008.0313 169723.3750 149969.9219 125687.8047 150334.5156 130315.9531 132062.3438 127247.1094
methyl-5^-thioinosine 406544.5000 374717.8125 335716.5938 330362.6250 136284.6719 123115.5469 136938.9219 276288.4375 359360.3125 268223.1563 116213.4453 128987.7734 155388.4531
Methyl jasmonate Methyl jasmonate 144425.6406 130855.6172 114595.9609 144478.8438 185664.9219 140662.5938 156792.0313 164438.5625 111960.2109 141592.0625 172131.3594 135269.2813 125036.1797
Methylmalonic acid Methylmalonic acid 11419416 11331785 10985388 11463322 7185195.5000 7562598 7551814.5000 8139539.5000 8090592 8410051 6862833 6143365.5000 6949992
Met/Val Met-Val 266146.5000 285539.4063 253300.8438 193662.3750 143814.9688 3759
MG(14:1) MG 14:1 60762.0938 34241.4609 51025.7969 50866.0117 54711.9336 40023.7578 53482.5430 41586.5117 38311.0195 48118.8867 33534.6836 35180.5859 34021.4062
Miraxanthin-III 48037.8242 101265.9219 52686.8359 113522.1563 65031.8867 73743.4922 82302.9453 111231.1563 88379.2578 89727.7656 68738.4922 61057.2812 62114.7578
monic acid 183305.5625 197892.6719 175139.7813 179257.5156 224326.3594 200356.5000 159208.0625 171201.5469 204644.0156 177208.6875 168402.8438 200264.2344 206200.0156
monolinuron 89763.5391 88281.7734 81182.5859 71822.1328 43383.0664 79819.9062 55126.1133 83669.7500 141702.1094 35058.3047 31124.1387 63609.2227 90575.3672
Monomethyl sulfate Methyl sulfate 672467 526981.7500 601127 573995.7500 355095.1563 359994.9688 431108.8438 487569.5000 410271.1563 421415.6563 416070.0625 347133 361130.7188
Muricatenol 201559.5469 222266.4219 121862.5313 202437.6094 83432.0078 118946.2344 109523.1484 151129.7813 107547.5391 99170.1875 110168.7500 119285.2500 84457.3672
mycosporine glycine 135499.6094 137608.6250 139903.3906 144532.6719 109218.1953 91578.5156 97692.7812 111943.1875 104999.9219 118294.1250 84153.2344 90670.2188 90990.7031
Myristic acid Myristic acid 2194899.2500 2025706 1796306.2500 2723543.7500 2217311.5000 2061615 3108292.2500 1992135.7500 1560215.7500 2738580.2500 2319463 1704417 2171260.5000
N-23-dihydroxybenzoyl-L-serine 18505.1953 13859.5342 12484.5098 20559.2090 14813.5840 22305.5703 12496.8457 11000.0107 10820.4746 13526.4805 15141.1338
N2-Succinyl-L-glutamic acid 5-semialdehyde 25408.9297 18296.9785 18764.1777 21356.2695 58562.1602 52858.4844 119172.3750 18228.6621 21925.5801 23999.5195 60239.1094 33609.6484 27311.8828
"N3-fumaramoyl-L-2_3-diaminopropanoate" 44154.4023 37101.6133 26338.3633 56563.4062 38546.8711 35711.0703 29006.9180 31363.8262 36251.9453 38035.2891 36672.6992 27784.2324 28140.5215
N3-hydroxyethylcytosine 1461416.6250 1385204 1328856.6250 1219845.7500 872266.7500 827983.7500 746468.9375 1292997.1250 1091823.2500 1091607.3750 808363.8750 752491.3125 745771.0625
N4-acetyl-N4-hydroxy-1-aminopropane 1213000.3750 1207571 1233826.3750 1142340.3750 722835.5000 641392.2500 642492.3750 870727.1875 891552 910734.6875 714655 673023.1250 687152.2500
N-(4-oxoglutaryl)-L-cysteinylglycine 10709091 12132091 13032895 12642290 4546305.5000 4154783.2500 4724706 7473231.5000 6578128 7058610.5000 3844401.5000 3861487.5000 4212491.5000
N-Acetylanthranilate Methyl n-acetylanthranilate 533225.7500 501801.2500 518003 487056.2500 386768.0625 446272.6563 485925.7188 489488.5938 404790.1250 554767.1875 508675.2500 517029.8125 422680.5313
N-Acetylasparagine N-Acetylasparagine 128152.4844 92470.7109 143430.9375 158519.0313 72686.9375 76527.7812 90358.2578 79696.7969 82381.9062 89904.0547 67450.9766 80871.9297 78000.0234
N-Acetylaspartylglutamic acid N-Acetyl-Asp-Glu 151893.2031 121214.5547 149046.7344 142121.6250 96667.5859 93655.9375 103185.2422 100652.3359 97472.9141 100509.0781 89579.8125 94340.3047 98770.0781
N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine 153374.8750 124233.7734 191187.7031 146933.6875 279874.2813 263174.0938 264037.6563 193551.7188 204018.6563 206246.1094 279871.0938 280016.2813 303263.7188
N-Acetyl-D-glucosaminate N-acetyl-glucosaminic acid 541465.0625 404999.2813 450485.9375 482268.1250 466591.9063 560278.3750 504052.8750 473986.4688 431746.8125 453519.6250 505466.4375 527942.0625 514472.8750
N-Acetyl-D-Glucosamine 6-Phosphate N-Acetyl-glucosamine 6-phosphate 183922.4688 165509.8438 193991.7188 150875.7813 154635.2656 159892.5156 119695.7109 131371.9063 147603.3594 129217.4844 190819.6875 166160.6875 163425.4531
N-Acetylglutamic acid N-Acetylglutamic acid 8249657 7751149 8423856 7884722.5000 8914350 8716195 9930809 7758745.5000 7921586 7464307.5000 9597729 9220185 8066425.5000
N-Acetyl-L-aspartic acid N-Acetylaspartic acid 1354431.2500 1416167.8750 1394572.7500 1194682.2500 865211.6250 765369.9375 833269.8125 1020453.7500 1034941.7500 1000558.8750 771362.3750 815140.3750 775592.7500
N-Acetyl-L-methionine N-Acetylmethionine 12826709 13119912 13185861 15585929 10513187 10495029 8547901 15631744 13788103 17252682 6900648 8994508 8280304.5000
N-Acetyl-S-(N-methylcarbamoyl)cysteine N-Acetyl-S-(N-methylcarbamoyl)-cysteine 251995 230549.7656 223080.7188 244164.6875 236996.1875 220994.8125 265710.5000 226300.4844 257938.0938 212724.8906 234830.4063 231714.9531 211014.2656
NAD stem group 87040.7188 118912.6094 101526.6875 98460.4766 35393.6523 31824.6484 45896.0664 60029.1641 80327.2578 47896.6797 24854.7285 31333.1250 35207.8828
Narceine 95105.7266 99739.4609 103455.6953 96884.3359 20723.3164 20077.9238 12763.3555 46319.9141 60933.7422 51000.9023 15785.0928 12512.0898 15081.9316
N-Benzyloxycarbonylglycine N-Benzyloxycarbonylglycine 6757342.5000 5514696.5000 5564293.5000 5957306.5000 5799446 5692775 4843258.5000 5274546 5322652 6201120.5000 4790967 5624011.5000 4628350
N-(butyryl)-L-homoserine 634030.7500 546805.0625 431749.4375 626896.3750 269618.2500 168052.1250 235015.0156 486594.9375 453793.2813 603660.1250 200648.5156 187819.7344 220673.3906
N-Decanoylglycine 165711.7500 165006.5625 127027.8828 133631.7813 36723.3945 135834 105714.7344 89133.9531 38410.1797 390777.7813 243404.1094 52852.7617 169927.7031
Neodulin 159506.9063 145919.6719 168024.4375 170942.8750 114739.2344 116606.5313 113361.2578 132960.9844 121045.6484 103410.5156 146792.2344 94481.3359 98512.5234
Nervonic acid Nervonic acid 73239.7031 54307.6016 70472.8047 72526.9766 96944.4922 136008.5000 162574.8750 87173.0234 79129.9297 87977.6172 103637.4453 153730.6250 102256.9531
N-Formimino-L-glutamate Formiminoglutamic acid 200217.9531 206895.1875 197610.0469 181679.7031 65620.3672 81169.7031 73663.2109 155394.5938 165775.4688 184430.4531 88277.8672 93027.2578 93601.7969
N-Gluconyl ethanolamine phosphate N-Gluconyl ethanolamine phosphate 610814.6250 422161.6563 414866.2500 532925.1875 1035287.9380 1226251.5000 1350964.1250 472907.5313 369797.2188 545239.8750 1422575.3750 1256809.1250 1183848.5000
nhatrangin B 87594.8594 111679.4766 97078.7031 71485.1094 15575.0928 24414.1895 3759 15935.9561
N-Hydroxy-L-tyrosine N-Hydroxy-tyrosine 63557.1914 61760.2969 69943.2969 70303.2969 100636.6172 117801.3125 142117.2969 72972.3359 70280.3750 71639.2734 96255.3750 84698.6719 84733.0625
nicotinamide guanine dinucleotide 165346.3125 172345.9531 172873.8438 154740.6094 69702.0703 66311.8203 66247.8516 83553.1016 98882.9375 99942.8438 49885.6133 54422.1211 67300.7344
nicotinic acid N-oxide 202409.1406 213473.2969 248547.9688 228247.0469 218829.4219 198353.1094 221206.9844 222182.8438 212983.5156 205480.1250 237983.1250 230353.1406 236589.5469
Nitroethane 671670.6250 667944.3750 543018.7500 604549.1875 530270.3750 500908 486054.8125 775777.1875 600505.3750 645921.8125 439751.7500 447469.7500 516149.4063
N-Lignoceroylsphingosine Cer 18:1;O2/24:0 204563.0625 217913.9688 180659.2188 192576.5000 119387.8828 123635.6563 186198.3594 167926.4844 97510.4688 144771.1406 105623.5781 160990.2500 121840.1328
N-methylmaleimide 174272.1875 150373.9844 152682.7031 170638.2500 143489.8125 136808.3750 133078.7344 168983.7500 159708.6094 145235.2969 120282.7656 164739.9688 165088.0156
"N_N-Dihydroxy-L-tyrosine" N,N-Dihydroxy-tyrosine 379830.0938 332899.5938 275927.5625 287843.4688 218473.1094 165030.3438 255432.2188 309047.7500 292846.1563 283977.8125 164959.8750 277821.7813 225121.1719
"N_N-Dimethylsphingosine" N,N-Dimethylsphingosine 93914.1328 162829.1250 166260.5938 175694.7500 333492.7500 307870.2813 317653.4375 301218.8438 248585.2813 267816.0938 311716.6875 307097.9375 358066.8438
N-Nitrosoproline N-Nitrosoproline 110731.5781 123414.2344 113096.5313 130377.2734 66268.3750 96101.2812 77510.2500 98287.5469 108767.9922 113446.4609 90903.5703 80247.1719 104120.1016
N-Nonanoylglycine 712719.2500 852714.6250 552436.3125 668116.9375 77022.4688 730850.7500 580719.1250 379019.3750 115138.6641 2219698.2500 1419928.3750 126215.0859 1038334.8130
nocardicin E Nocardicin E 83397.1562 77795.0781 78931.6094 93467.3672 195405.1406 217624.7344 198525.2656 114889.7344 97773.3750 77040.9844 127019.4766 119594.1719 234696.0469
nocardicin G 449667.9063 449550.9063 436166.4063 457077.6250 497335.7813 574567.2500 494649.0938 504764.9063 448175.3750 479777.2813 557214.5000 519032.4688 578612.4375
N-Oleoylethanolamine Oleoyl-EA 84407.3672 80449.7734 83784.2969 98121.2578 149919.4531 172966.9063 175517.7813 123695.6250 149057.6719 171316.6406 180470.2656 159272.0938 179071.1875
Nonate Nonate 398438.5313 326025.3750 403976.7500 783991.8750 338734.4375 319794.4375 390420.7813 516482.0313 969254.8125 439271.3125 335222.1250 444931.6563 300688.1250
Norepinephrine sulfate Norepinephrine sulfate 1041165.6880 1187150.6250 1139800.6250 1153412.1250 3917738 3977647.5000 4405856 1788069.2500 1639827.1250 2103448.7500 3425258.7500 3199038 3755592.7500
N-Palmitoylsphingosine Cer 18:1;O2/16:0 1259748.8750 880436.5000 831747.0625 919113.4375 960769.0625 848291.5000 887634.1250 902881.6875 495674.3438 745377.1250 1088839.1250 1087221.7500 1292619.7500
N-Succinyl-L-glutamate N2-Succinylglutamate 43480556 44716128 43103508 41532624 24796192 23998484 25287566 36336728 35168500 31921662 19744062 20924308 20550038
O-Acetylserine O-Acetylserine 12411724 13194565 11966686 12343816 10184914 10056878 10084077 13523375 12571560 13765192 7152201.5000 7481883.5000 9109085
Oleoyl-CoA Oleoyl-CoA 352432.0313 488695.3438 385447.4063 376381.1563 244387.5469 160176.7813 238951.0313 286560.3125 306441.8750 376973.0938 70797.4453 174906.6875 288011.2813
Orotic acid Orotic acid 469098.1875 787605.1250 734987.8750 670322.8750 219258.1719 174843.0938 188667.4531 540901 467932.5625 368553.9688 208802.4219 238046.8906 229420.9688
Orotidine Orotidine 3735345.5000 3742023 3899439.5000 3729866.2500 3012101.2500 3199663.7500 2896189 3518236 3136369.5000 3446998 2935542 3257534 3081206.2500
Oxamate 430615.5000 369450.4375 389631.4063 331270.3750 492627.8438 552687.1250 409355.5938 425633.1563 387389.1563 396610.5625 484898.0625 379867.7500 464743.1250
Oxoglutaric acid 2-Oxoglutaric acid 11538050 7970076.5000 7770537 10789802 2929480.5000 2913836.2500 2918469.2500 3057217.5000 2298386.2500 3089843.2500 3065322 2428045.7500 2833786.5000
PA(32:1) PA 32:1 472335.5625 470543.6250 374049.2813 439325.4063 216597.1719 165339.7813 174601.8125 223773.6250 155767.5469 198310.5625 138787.2969 186243.5313 191241.9219
PA(33:1) PA 33:1 310536.8125 270159.6250 210081.6875 248652.8750 87849.5078 104215.9688 105869.5078 120434.9219 74836.6484 134164.4375 100920.9922 95945.7266 105405.7578
PA(34:1) PA 34:1 258632.7656 273133.8750 255670.6875 317973.4688 150272.8750 185955.1719 156288.6250 293180.3750 159359.5469 205789.0625 132612.4531 161023.7500 121547.3516
PA(38:6) PA 38:6 179142.1875 233603.5938 201393.9063 184936.9531 134683.9063 95948.7031 113558.9375 114988.9297 101222.6719 105178.8203 105110.0859 131056.0313 101511.6875
Palmitoleic acid Palmitoleic acid 2166354.7500 2255396.5000 2412445.5000 2362130.7500 1403479.1250 1466729.2500 1562741.1250 1734376 1457169 1744926.1250 1337337.7500 1387875.8750 1478212.7500
Palmitoylethanolamide Palmitoyl-EA 111678.3281 101364.4219 100872.5313 68098.8672 165176.5000 148902.8281 203024.3281 131038.9609 120945.9531 158267.0625 209939.8281 169242.1719 155017.9063
p-aminobenzoyl glutamate 4-Aminobenzoylglutamic acid 3096019.2500 3204038.7500 2757424.5000 2882388.5000 2979207.7500 2906717.7500 3688666 2818102.2500 2309698.7500 2425642.7500 3427432 2726551 2456779
Pantetheine 4^-phosphate Pantetheine 4'-phosphate 105118.9922 136058.3906 127980.7891 146000.1250 115445.7266 120294.8594 119932.6094 240320.2500 197102.2656 203122.2500 113847.3203 101545.5234 115101.7656
PC(31:1) PC 31:1 4049337.2500 3371201.5000 3584740.5000 3993285.5000 3694851 3620851 3891610 4284419.5000 2227614.5000 3654776 3301968.7500 3713013 3384683
PC(31:3) PC 31:3 705182.6875 629406.8750 653930.3125 773945.3750 607695.9375 664195.6250 644298.5625 996346.1250 610750 831878.1875 611341.8750 566008.0625 595051
PC(33:2) PC 33:2 1161786.2500 1164541.7500 1251804.6250 1082786.7500 1038566.3750 1047628.3130 1072098.6250 1241987.6250 743411.3750 1128853.7500 979776 1001657.1880 960543.0625
"PC(DiMe(11_3)/MonoMe(11_3))" 478130.8125 323847.7813 350120.1250 347305.7500 234798.6563 256648.6875 257352.3438 283998.0625 167269.9375 252829.1875 235590.0625 273570.2813 270102.6875
P-DPD 2501597.2500 2481493.7500 2359052.5000 2486261.7500 1215451.3750 1170902.3750 1265389.5000 1326825.3750 1153756 1251995.6250 1170622.8750 1171921.6250 1280791.6250
PE(30:4) PE 30:4 377732.4688 363599.7188 390930.8438 327033.7500 206165.3594 380181.9375 409245.3438 375141.1250 207646.3125 368026.5625 270329.7500 418022 332446.1250
PE(34:3) PE 34:3 264622 272407.4688 264337.0313 254121.0313 201012.5781 213576.7969 220807.9219 260965.1875 175836.7656 226842.0625 238330.1094 213314.1719 185475.8281
PE(36:5) PE 36:5 437401.1563 354841.4688 360392.0938 420905.8750 364252.4375 432481.0313 418224.2813 412554.3750 326287.2813 401623.2813 382499.7188 337512.7500 348786.5625
PE(38:3) PE 38:3 509826.1563 644580.8750 555715.3750 433317.8438 367108.7500 429930.9063 442265.5625 704072.8125 378788.9063 483101.4063 273896.6250 399033.5938 297952.4688
PE(P-36:3) PE P-36:3 196887.5938 122685.4922 119401.7734 192798.4844 164027.9531 197520.3125 187273.8438 199926.7969 122536.3984 199184.6406 142222.7656 159015.0313 160836.7813
PE(P-36:4) PE P-36:4 175781.2188 142602.8125 151862.6250 181603.4844 170358.3906 182692.8906 162126.3594 195054.2031 137454.6406 176338.4688 174110.9063 196069.4688 153804.2969
PE(P-38:5) PE P-38:5 322113.2813 250340.2656 225386.3906 269364.5938 175817.5625 246311.9375 192472.3125 258275.5938 196868.7656 203771.1406 196404.3594 237576.1719 173271.0469
peroxysulfate 81344.8438 116367.8438 107546.6875 104495.1328 118657.5703 118650.6250 127178 115269.9141 171044.2344 144806.4844 104623.8984 122888.5313 177847.0469
PG(17:0) PG 17:0 244149.7188 213773.3125 236663.1406 207297.3438 140522.6406 165010.1875 142190.5156 200444.2031 159972.0625 301825.7188 156569.2188 134353.5469 123246.9844
PG(33:1) PG 33:1 1755911.6250 1531527.8750 1535986.1250 1421386.7500 560532.6875 532931.3125 568233.3750 1373454.1250 661525.2500 914164.6875 631628.1250 552461.4375 576049.3750
PG(33:2) PG 33:2 309706.3125 253974.0313 318698.8125 298464.0313 140415.5469 128465.1719 156505.7188 201788.4844 141498.6563 228674.9688 155333.5625 155733.0938 174195.6094
PG(34:2) PG 34:2 5192543 4340851 3702390 4305507 1227481.7500 1177234.2500 1242448.3750 2814371 1925064.1250 2870218.2500 2162612.2500 1957129.8750 2090944.3750
PG(34:3) PG 34:3 1164371.2500 604784.1875 934065 727296.1875 520729.3125 439063.4688 412232.6563 710331.4375 590020.8750 658507.2500 328518.2500 298542.4063 272065.2188
PG(35:1) PG 35:1 2619618.5000 2405115.7500 2358958.7500 2014029.3750 508285.3438 610340 647226.1250 1141882.2500 693103.3750 1122900.6250 611733.3125 576807.3125 553843.9375
PG(35:2) PG 35:2 2211139 2163481 1889531 1806684.7500 738406.8750 710103.4375 622253.3125 1316217 838845.5000 1172561.8750 762977.3125 754071.1250 735525.1875
PG(35:3) PG 35:3 892719.9375 844240.8125 717012.1250 723928.5000 235831.5938 316662.4063 357627.2813 499300.2188 373919.3125 481288.8750 261294.0156 378822.2813 285453.6563
PG(37:5) PG 37:5 325141.0938 415898.3125 229184.9844 280358.6875 142276.2188 175313.7969 151942.4063 215025.6875 122960.0313 264260.0313 163302.4375 165569.0781 182167.6875
PG(40:10) PG 40:10 637409.2500 519876.8125 378929.7188 361685.0625 640715.2500 1069426.3750 547662.3125 420723.4063 334559.0625 582402.6250 579363.4375 431949.7500 544037.9375
Phe/Asp Phe-Asp 575601.5625 616356 626891.2500 652968.2500 98129.3828 123885.7188 118535.8672 353437.8750 275233.1875 301172.2500 112466.6875 113328.6328 103488.0469
Phe/His/His/His/Pro 100277.3906 138991.7344 169311.0313 90387.4141 257153.9844 201919.9219 229655.3594 205169.6250 203919 228748 179720.5156 203258.7500 241259.6250
Phe/Lys/Met/Arg/Arg 130287.0156 156028.2031 135001.3438 132947.7969 144872.6563 179695.0625 186234.7344 156040.2344 130172 140731.3438 157347.4063 121015.4609 216846.3125
Phenethylamine glucuronide 130430.3594 117077.6875 131055.2734 145501.7344 187386 192623.7500 253905.6719 128949.7813 126430.0469 126355.9141 197467.1094 141201.0625 155085.4688
Phenolsulfonphthalein Phenolsulfonphthalein 162850752 172125216 155080960 202739232 87038496 100047616 92567008 140097648 130924840 139060512 83869240 92954296 89727248
Phe/Pro/Pro/Thr/Trp 103904.6094 101300 109988.4375 117735.0625 187033.9063 201364.6406 255957.5781 196237.5313 172601.3594 197442.7031 264610.4688 225309.0938 209769.4688
PHHdiA-PE 94750.8594 149617.9688 151137.9844 216754.8906 57521.3164 156598.8438 104791.9219 91634.8359
PHODiA-PE 132136.7031 109297.4922 85101.8047 68692.1172 194477.2188 221723.1719 349098.3750 104386.3203 90105.2109 86094.2031 240325.9531 132532.3906 157216.6875
Phosphodimethylethanolamine N,N-Dimethylethanolamine phosphate 8730028 8446862 7644153 7806274 7695883 7918573 7480625.5000 10816161 10434306 10863718 8446785 7453942 7407415
Phosphoenolpyruvic acid Phosphoenolpyruvic acid 57132.0078 60115.9062 45976.8906 31028.5879 26206.0957 67291.9062 57726.0078 61149.2695
Phosphoserine Phosphoserine 61366.7500 76765.1250 74210.5469 71467.4219 36774.0273 31943.2422 32916.2539 37131.9453 33727.0664 60315.8008 37609.1328 27685.6504 26482.3105
Phyllospadine Phyllospadine 433463.7188 486617.3750 524924.8125 515965.3750 568553.0625 663796 603663.8125 517478.4375 531724.3125 508466.8125 610989.3750 571619.5000 497376.2500
PI(16:1) PI 16:1 99465.9531 85626.7500 103444.4766 125067.5313 76467.2578 75431.6562 90914.8438 131418.3906 96987.0391 124039.7734 84872.8750 78884.5391 73885.5156
PI(18:2) PI 18:2 321092.8125 250327.0313 277389.5938 255224.0313 483403.9063 466050.4375 467260 446235.4063 405411.4375 444503.3125 378243.3125 419390.3438 497705.6250
PI(18:3) PI 18:3* 138483.3281 127380.9063 127110.0156 155147.4063 112229.2734 139681.7813 153859.9531 200024.5938 155259.4688 199070.1094 134656.5469 143641.2656 187387.4219
PI(20:5) PI 20:5* 138231.1406 124805.6094 90554.1875 111564.9375 113209.2188 122756.0859 143488.4531 155628.4688 124753.8438 154945.5313 126742.9531 141205.1875 131602.0156
PI(34:1) PI 34:1 257681.1563 274888.4375 210597.0156 239230.2031 244385.8906 252606.6563 263554.2813 256758.5625 167235.2500 258210.5625 227417.1875 269380.5313 261040.9375
PI(36:2) PI 36:2 898612.4375 683482.4375 685856.1875 753882.8125 814294.3750 825336.5625 907979.1250 678327.3750 365089 687968.1250 1015092.0630 823422.2500 1000454.0630
PI(38:4) PI 38:4 215621.2656 179036.7813 207409.2656 193342.9375 270555.9063 350959.7500 348801.4375 259365.2969 123471.9688 243175.1563 265508.8438 256933.0781 228673.9844
P-IsoPGF2-PC 262076.7188 250154.9063 246187.7813 251414.2344 156114.3906 154551.5469 197008.7500 216344.8281 196176.1094 195456 170824.3750 160508.2656 180098.8750
Plaunol D 319278.5313 368346.2813 317373.9688 359702.5625 442934.9375 459975.5313 435073.1875 373818.3438 461866.7188 436576.3750 498517.8750 444546.7500 561169.5000
"Polyethylene_ oxidized" 38976.8711 98091.2109 64265.2148 204672.9688 76389.4297 67504.7031 145999.5000 56958.7578 92862.6562 68631.2109 78426.3672 86786.1094 59911.6797
Ponatinib 94920.0469 116077.4453 137303.2813 103590.4609 29459.5938 32660.2012 36945.4531 71574.0156 40098.7578 59977.8477 26873.7480 49765.8984 31184.3711
potassium dihydrogen phosphate 90278.6719 116061.1094 65625.7266 115852.2109 119657.1172 113386.6016 109742.7266 110002.3203 108846.2734 111627 69186.6172 85820.4688 84628.9922
Proacacipetalin 394268.5313 369980.1250 338482.7500 365394.2813 423304.8125 436867.1875 464735.8750 487014.4688 378925.4063 430547.2813 379645.8438 370545.7188 359074.2500
PS(18:3) PS 18:3* 72207.7109 64337.9180 74506.3203 72184.2812 180980.9375 220778.2969 225722.2188 179404.1250 155336.0625 169021.5938 224193.3594 205570.7188 224873.7031
PS(36:2) PS 36:2 2158233 1703985.3750 1648232.5000 1724525 2091759.1250 936116.5000 2132498.5000 1984846.5000 1094781.8750 1864182.2500 2017344.3750 1351316.6250 1280941.3750
PS(40:6) PS 40:6 1040005 818230.4375 855373.5000 926054 1134513.3750 1091033.2500 1107876 984031.5000 520613.6875 661226.3750 1103761.7500 936910.4375 1122161.5000
Pseudouridine Pseudouridine 127449.0781 110985.3203 109383.3203 116800.8594 92884.0156 120395.6250 107710.1172 154353.0469 145890.9219 144455.8906 80776.9844 89527.1953 91619.1250
PS(O-34:1) PS O-34:1 1305749.6250 1611584 1145343.1250 1004491.8130 1444036.3750 1457391.2500 1297268.2500 1623999 1733959.5000 1550840.7500 1464428.1250 1307143 1711909.5000
PS(O-36:2) PS O-36:2 105368.4297 130538.9844 83471.2422 108322.6328 130344.2969 143795.3438 135553.4219 117219.5938 167778.0938 114172.2656 153177.9688 131197.4688 136336.7969
PS(O-42:2) PS O-42:2 1161021 1077702.8750 1027075.7500 950160.2500 1216397.1250 1186906.2500 1193218.8750 1243185.3750 967848.8750 1093609.1250 1264568.2500 1223313.6250 1214814.5000
PS(P-34:0) PS P-34:0 399406.5000 351277.7813 386154.7813 353191.5625 401581.4375 451591.2188 458254.6875 361688.0625 357918.7813 374460.9063 420707.5625 394271.5625 398143.4375
PS(P-42:1) PS P-42:1 1161021 1077702.8750 1027075.7500 950160.2500 1216397.1250 1186906.2500 1193218.8750 1243185.3750 967848.8750 1093609.1250 1264568.2500 1199654 1214814.5000
Pyrimidine 5^-deoxynucleotide 80845.0156 86625.5625 79996.8047 77750.7656 80601.8438 74902.3359 80900.9062 90457.2422 105050.1094 83618.6719 82283.0625 75463.6172 86961.9609
Pyroglutamic acid Pyroglutamic acid 7072004.5000 7348424.5000 7242039 6727365.5000 5361968 5540972 5935887.5000 6730176 6604012 6538599 4481369.5000 4597583.5000 4864185.5000
Pyrophosphate Pyrophosphate 71353.0781 78669.6484 73726.0312 64246.6758 68891.2266 63792.8945 77529.5625 70508.1641 70319.7969 72449.1016 68856.7188 77032.4922 65176.4688
Pyruvaldehyde Pyruvaldehyde 355538.0938 283944.8750 275338.3750 275338.2188 508164.4375 597827.4375 920487.8125 266916.3125 295433.7500 257282.4531 571004.7500 315079.8125 300506.3438
Pyruvate oxime 230585.2031 194773.7031 204419.6875 190703.7969 350021.8438 263799.5625 280791.3750 258125.8125 214681.7031 215569.5781 287147.4688 213960.6719 248090.3438
Pyruvic acid Pyruvic acid 1950687 1901453.6250 1915221 1796788.8750 368848.1250 463263.5625 379283.9688 1031297 986746.7500 973705.3125 439405.8438 352416.7813 391883.1875
Quinic acid Quinic acid 1124149.7500 1249929.3750 1104091.1250 1130624.7500 1387332.8750 1395212.6250 1296661 1349801.8750 1179480.2500 1291190.8750 1469293 1486881.7500 1466501.7500
Reduced coenzyme F420 113559.8281 99951.8750 90603.3516 116232.1094 43332.6328 54533.9102 40614.6641 40878.6641 36577.4453 47928.8320
Reticuline 179697.9688 153651.3906 159854.4375 150837.6719 157561.8750 175456.5469 152752.2813 150121.3281 128425.7422 158430.9063 181785.6406 157106.9375 157650.7344
Ribose Ribose 406965.0313 324237.6563 310927.4375 358277.8750 281285.4375 311167.8438 261970.8750 359187.7813 309662.9688 286241.3750 256526.2969 255839.2031 280544.7500
Ribose 5-phosphate Ribose 5-phosphate 277530.2813 249811.6406 246818.3438 294533.5000 193984.6563 190220.4688 221664.9063 167585.0469 152137.1406 140052.3281 176099.9531 166234.3906 190751.4063
Rishitin Rishitin 1609186.5000 1524408.3750 1481667.7500 1569351.3750 1523440.5000 1445800.7500 1502787.8750 1565147.5000 1398663.7500 1576054.1250 1478613.7500 1524961.3750 1513448.1250
Rugosal Rugosal 35012.0586 28484.2168 63982.9805 61644.3203 82838.8906 37055.5820 63735.8516 43054.6953
Sarcinic acid 1250531.2500 1361563.1250 1225734.5000 1714769.7500 1465414.6250 1281094.6250 2416775.5000 1268923.8750 985316.3750 1975593 1698362.6250 1141040.7500 1507740.2500
Secobarbital Secobarbital 2379976.7500 2332210 2138546.5000 2469701.7500 2374978.7500 2669019.2500 2552565.7500 2458964.2500 2407728.2500 2256129.7500 2370548.2500 2245093.7500 2483822.2500
Sedoheptulose 7-phosphate(2-) Sedoheptulose 7-phosphate 862405.4375 804739 789249.9375 869219.6250 271306.0938 199355.0313 250412.2500 540931.5625 439082.1250 416927.8438 257885.8750 187758.5313 207566.9375
Ser/Ser/Ser/Thr/Thr 75131.2734 87376.1328 89346.4141 98315.4922 32507.8945 48393.2227 37657.0352 53892.3242 65300.6094 57333.4297 29924.7754 43574.6641 38743.5391
"(S_E)-Zearalenone" 123941.7969 150491.2813 117698.9375 121075.8281 123029.8125 107477.5625 115581.5000 141277.3281 155653.1250 125614.9609 122280.2656 128722.5313 119491.1328
sinapoyltyramine 280128 259335.6719 251307.9375 124505.4766 253390.5156 254162.0156 241071.2813 259023.5000 342543.9063 295090.7813 264643.9063 307718 307318.9375
Sphingosine 1-phosphate Sphingosine 1-phosphate 150128.6094 167110.2500 145166.0781 187710.8906 116667.0313 127411.4844 189227.5000 192227.1563 155960.6406 144224.1250 118804.8750 103794.8047 131604.9063
Stearic acid Stearic acid 12755826 12218098 11983275 12624163 30854866 33483500 34556520 26215614 18484174 28194552 32033660 32111490 31628054
Succinic acid Succinic acid 10271562 9787987 9573769 7396058.5000 12517400 12227540 11200714 11492901 9983053 10108941 13875662 10194447 12073453
Succinyladenosine Succinyladenosine 3639730 3543806.2500 3666993.7500 3763883 2080169 2076255 2047543.1250 2886283 2434671.7500 2635455.7500 2193866.7500 1969836.3750 2164018.7500
Sulfate Sulfate 2083578.6250 1681078.5000 1875320.3750 1630268.1250 2003884.2500 1755829.3750 1921361.5000 1183068.3750 1228198.8750 1227404.1250 1983980.2500 1687284.3750 1882210
Sulfinpyrazone sulfide 506956.9375 492891.2500 442595.1563 492836.0625 277169.7813 327640.3438 354506.9063 406292.2500 373475.9688 419709.7500 352505 284256.3750 328642.4688
Sulfoacetaldehyde Sulfoacetaldehyde 1403160.3750 1208734.2500 1190021.6250 1262345.8750 1002268.8130 991529.4375 1024367.8750 1069532.6250 973809.1250 988023.8125 990862.6875 945105.0625 973468.7500
Sulforhodamine B 242415.8281 217393.2344 193589.4844 251935.0469 82477.0391 69293.4141 78790.0469 105785.3828 79373.5547 95501.2188 62966.0234 62647.2422 79111.9688
Talbutal 104820.7813 91114.6250 90690.9922 107178.7031 90227.1719 88877.5625 94101.5234 94292.3672 124365.7734 100145.0469 62169.4492 99918.1562 92233.9609
Tauro-b-muricholic acid Tauro-beta-muricholic acid 102283.9141 124108.8047 98727.1641 123137.8828 56649.3125 74118.3828 91161.9766 85090.5469 88800.1641 100253.3125 84418.5000 86349.3359 82869.3906
Taurohyocholate Taurohyocholic acid 357656.0625 356320.2813 290739.8750 334959.9375 176158.3750 200782.9844 170416.6250 354753.9375 314937.7813 301911.8125 180001.6406 215596.1250 193893.9688
Tetracosanoic acid Lignoceric acid 107593.3516 83980.4609 131148.8906 123483.2109 138806.8438 163829 188718.4531 167541.9688 69084.8438 203411.5938 172547.9063 190112.7344 192079.7656
Tetranor-PGF1alpha Tetranor-PGF1alpha 76382.3906 59785.4492 49846.9258 102450.8594 48680.2734 54257.8516 119919.2188 87534.1016 52952.4648 75476.1094 76568.9609 48030.0820 57041.6680
TG(36:0) TG 36:0 298307.9063 307351.4375 301722 353578.5625 310608.4375 288551.6563 273401.2813 250775.9219 102937.2344 131694.9063 330374.1875 290724.6250 277188
TG(49:6) TG 49:6 78838.7578 90373.2344 89816.3438 55622.0195 76238.9844 108258.7109 106958.7422 92853.8828 88954.4141 96365.6953 88462.0547 86100.8125 101279.8359
Thr/Ala/Pro Thr-Ala-Pro 2555915 2617438.2500 2358653 2739285 176443.2656 131916.5313 109466.7578 1040116 861389.8125 1039313.6250 200702.0469 162785
Thr/Asn Thr-Asn 884463.8125 941473.1875 956200.3750 845653.3750 211329.3750 199020.7813 216773.8281 604863.1875 543236.2500 595085.3750 184507.5938 232530.3438 187901.2813
Thr/Asp Thr-Asp 418606.6875 218419 203412.7969 476575.8438 59769.3125 67023.0078 63878.8320 108281.6250 76915.6250 125211.8281 61071.0469 64740.2227 73311.4219
threo-1-(p-Hydroxyphenyl)propylene glycol 4^-glucoside 137281.1250 52575.2266 58399.9531 88221.5547 82650.5938 154641.5469 159715.9375 69793.4531 61812.0469 189608.7188 221028.1250 110950.6953 86567.1719
Thr/Ser Thr-Ser 2064935 2085740.8750 2123320.5000 1993711.6250 366209.9688 427273.6875 403530.1250 1403321.7500 1094912.8750 1247778.5000 354994.9375 364390.0625 391081.1875
Thr/Ser/Ser Thr-Ser-Ser 102764.2813 132096.7500 91892.5625 113794.2031 95792.5938 106066.1016 125556.2109 137065.0313 136583.6094 113062.8438 138140.8594 140490.5625 96372.8047
Thr/Thr Thr-Thr 631572.3125 744226.0625 757277.1250 714698.9375 129938.7656 131289.2344 130227.4766 421727.1563 308268.9375 333551.8125 122661.7734 156888.5625 134140.2500
Thr/Thr/Ala Thr-Thr-Ala 159877.9844 170129.2813 206601.9063 147771.4063 94479.9922 89449.8906 81223.2266
Thymidine Thymidine 777215.2500 587475.6875 618064.1250 600204.1250 1110364.1250 1122010.8750 1052992.7500 1308494.2500 1280804.6250 1254728 935620.5625 1295205.5000 1130784.5000
Thymidine 5^-triphosphate dTTP 22933.0898 18791.6152 16176.2900 75844.1172 84033 96961.1016 55285.7656 47308.9961 50966.4727 78211.4453 82920.5469 66807.2422
Thymine Thymine 117513.7656 204188.9688 227236.7344 152804.5469 229718.7656 223000.6250 283333.4375 317643.3438 539900 343583.3125 218217.5469 205519.5469 351017.3438
trans-Aconitic acid trans-Aconitic acid 90330.9922 94742.0859 101543.1016 90485.7500 87080.4062 88774.9766 97439.1484 103885.8750 105365.8438 114019.0391 115026.0234 91761.4062 92635.0156
trans-Dodec-2-enoic acid 2E-Dodecenoyl-CoA 116040.5859 160743.2031 92586.5625 134695.1719 128896.7656 101292.2734 127110.5938 126001.1484 112210.3047 129721.0313 127494.8984 118330.7422 112358.1875
trans-Tetra-dec-2-enoic acid 256077.8438 261380.0469 259900.8438 322887.6563 139952.2656 154292.1094 159570.2500 161154.8125 106412.7344 226591.2969 143581.0313 158497.8438 152064.6875
Tricosanoic acid Tricosylic acid 71427.0547 163925.6250 154215.1250 126738.7109 209038.5781 156766.7188 73459.4297 147429.1094 206416.9688 141067.7500 219396.2188
Tridecanoic acid Tridecylic acid 804899.3125 680001.6875 749118.1250 743242.1875 557420.5625 631586.6875 912740.8125 698934.2500 665889.1250 578082.6250 634641.8750 463286.8125 883079.6875
Tridecanoylglycine NA-Gly 13:0 106024.5469 121217.3906 114550.3594 140655.6094 110357.9219 79458.2891 69794.1328 3759 282676.1875 156274.3125 124516.9219
Trifluoroacetic acid 576589.1250 470464.0625 439502.7813 359567.0625 641616.3750 547156.6250 530793.2500 578904.1875 440098.6875 471225.2500 733748.2500 517145.4688 512632.1563
Trigonelline Trigonelline 706657.6875 589782.9375 783064.4375 649975.5625 528052.3125 572218.5625 530100.2500 726059 636717.8125 640749.0625 485510.9375 526909.3750 513495
Trp/Pro/Tyr Trp-Pro-Tyr 123144.9297 121598.4297 139453.3594 154640.4688 32648.4453 33831.3281 28742.4062 82817.4688 80712.1641 77077.9531 40414.1562 35005.1680 30717.9023
Tuberculostearic acid Tuberculostearic acid 270640.4375 287098.3125 273894.1563 270593.4375 423946.3750 422464.6563 521640.4375 474349.7500 267133.2500 457183.8438 413896.6250 497002 433294.2188
Tyrosine Tyrosine 5355452.5000 5122159.5000 5298327.5000 5293848 6279795.5000 6374361 6427241 5811240 6019229 6049452 5009429.5000 5123916.5000 5789598
UDP-glucose UDP-glucose 1397192.7500 1413705 1394853.3750 1446333.6250 1379641.7500 1366248 1586296.2500 1360609.7500 1261870.1250 1509408.7500 1443086 1390735.7500 1515297.1250
Undecanedioic acid Undecanedioic acid 61795.9453 74449.6719 79857.5781 151685.1875 49496.1602 56213.5273 232999.2500 67570.2891 71681.0938 224087.1563 165900.6875 56536.8594 111657.7109
Undecanoic acid Undecylic acid 427414 380577.4688 481684.0938 615386.5625 344508.4375 335418.0625 362191.3438 400341.9375 514917.0938 456736.4688 320231.1875 332184.0313 419808.2188
unstable precolibactin intermediate 96012.9688 79634.9062 90164.2734 157022.8281 191282.0781 263118.6875 259306.7344 166365.3281 168144.8438 186743.5313 166899.1250 225914.4844 199981.7656
Uplandicine Uplandicine 373265.2500 321933.4688 363771.2813 354460.5000 471223.0313 474327.5625 478137.2813 413803.4688 476513.5313 435217.3125 500999.5000 466226.2188 508994.3125
Ureidoisobutyric acid Ureidoisobutyric acid 497036.1875 499463.4375 469115.7813 484858.4375 54746.5117 52291.9688 49522.5117 263570.9063 196273.8125 201963.2188 50192.6250 48025.3906 51077.8711
Ureidosuccinic acid N-Carbamoylaspartic acid 97372.9141 88015.2422 115908.6328 133356.7500 3759
Uridine Uridine 713834.2500 746617 694107.7500 799790.1875 287925.7500 271812.9688 292139.0313 396496.0313 381584.3125 366467.7188 252864 207663.3438 241613.7344
Uridine 5^-monophosphate UMP 16289898 11562599 11513154 16266351 1042553.8750 1016302 1077149.8750 3355823.7500 2293421.2500 3482879.5000 1091703.8750 1108657 1061990.8750
Uridine diphosphate glucuronic acid UDP-glucuronic acid 24457.2734 21916.0566 28611.5625 20596.6094 34718.0742 34074.1602 42053.6250 29049.0879 27052.6309 32176.0391 28816.6758 39380.5586 26953.4805
Uridine diphosphate-N-acetylglucosamine UDP-N-acetylglucosamine 6608112.5000 5019598.5000 4965179.5000 6233369.5000 4559460 4965928 5190854.5000 4666254 4147969 4725063 4945347.5000 4383018 4943054.5000
Uridine triphosphate UTP 38571.6445 37169.9844 44135.3828 25814.5273 27284.5859 32244.2812 30524.0859 41067.8047 32227.2656 36508.3750 31167.9570 26743.2461 21788.6992
Val/Ser Val-Ser 731003.9375 753491.9375 816499.0625 765742.3125 137473.1875 141588.9219 157960.2656 450832.3438 352188.2813 373419.0313 153718.5625 163975.4688 139464.6094
Val/Thr Val-Thr 3773210.5000 4322119 4229047.5000 4017521.2500 300602.6250 312749.7500 236441.8125 1922031.2500 1491155.5000 1675619 287578.2813 274304.5313 315809.4063
Vinylacetylglycine Vinylacetylglycine 779746.7500 788933.0625 978699.8750 872456.5000 686276.5000 712389.7500 579595.5000 1175999.7500 801323.6250 1026528.6250 505033.5625 535077.5000 515056.0938
Vitamin A Retinol 1194964.7500 1310441.5000 1128254.6250 1269221.1250 1270090 1487101 1496959.1250 1348907.3750 903683.6875 1307514.1250 1426218.5000 1269089.2500 1427662.8750
Vitisin B 130018.5547 107170.1016 99639.3125 101897.5938 81297.6172 76875.4219 80032.6484 102176.0859 86126.4219 99932.2656 83730.6875 85317.0547 78434.1797
Xanthosine Xanthosine 55183.8008 55781.1953 51546.3984 35056.4883 216653.5625 218892.4531 204000.0938 78459.0859 81244.5625 76217.7734 228782.4531 191921.5625 231141.3438
Xanthoxin 331582.9688 390001.7500 424302.4063 499805.6250 344340.3750 359112.6250 394447.5000 422317.8438 645297.0625 511317.7188 398191.4375 470773.4375 374000.2188
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 196177.6563 105166.2344 158614.4844 122907.7109 130109.4766 130563.0938 117506.2109 146095.0156 86514.9922 150564.2969 108339.0938 48544.1953 122430.5547
xi-7-Hydroxyhexadecanedioic acid 70712.5547 102174.1406 3759 87795.9766 81397.7578 61184.3320 64665.9492
xi-gamma-Undecalactone gamma-Undecalactone 84082.6016 86544.6641 62043.2812 81924.7812 51677.4844 68191.3516 62714.4375 62215.9023 65855.6484 64644.7500 54589.6367 61395.1719 55746.3008
Xylobiose Xylobiose 93577.7344 99733.0469 102364.0938 91079.9297 97405.7500 90482.7969 97716.1016 100569.5078 107430.7891 99842.3516 95547.2656 101668.2969 94726.9922
Xylose Xylose 150936.9688 143569.7813 131482.5156 134423.6875 178561.3906 164337.3594 135769.3906 149610.7031 93774.6875 161382.4844 179373.0625 134812.9219 134405.0156