Metabolite_name RefMet_name P_ATV_1 P_ATV_2 P_ATV_3 P_ATV_4 P_CQ_1 P_CQ_2 P_CQ_3 P_CQ_4 P_DHA_1 P_DHA_2 P_DHA_3 P_DHA_4 P_DMSO_1 P_DMSO_2 P_DMSO_3 P_DMSO_4 P_000073_1 P_000073_2 P_000073_3 P_000073_4 P_390482_1 P_390482_2 P_390482_3 P_390482_4 P_397264_1 P_397264_2 P_397264_3 P_397264_4 P_S291_1 P_S291_2 P_S291_3 P_S291_4 P_S313_1 P_S313_2 P_S313_3 P_S313_4 Factors - drug treatment:Atovaquone drug treatment:Atovaquone drug treatment:Atovaquone drug treatment:Atovaquone drug treatment:Chloroquine drug treatment:Chloroquine drug treatment:Chloroquine drug treatment:Chloroquine drug treatment:Dihydroartemisisin drug treatment:Dihydroartemisisin drug treatment:Dihydroartemisisin drug treatment:Dihydroartemisisin drug treatment:DMSO drug treatment:DMSO drug treatment:DMSO drug treatment:DMSO drug treatment:MMV00073 drug treatment:MMV00073 drug treatment:MMV00073 drug treatment:MMV00073 drug treatment:MMV390482 drug treatment:MMV390482 drug treatment:MMV390482 drug treatment:MMV390482 drug treatment:MMV397264 drug treatment:MMV397264 drug treatment:MMV397264 drug treatment:MMV397264 drug treatment:OSM-S-291 drug treatment:OSM-S-291 drug treatment:OSM-S-291 drug treatment:OSM-S-291 drug treatment:OSM-S-313 drug treatment:OSM-S-313 drug treatment:OSM-S-313 drug treatment:OSM-S-313 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 590568 787264.8125 808787.6250 870810.9375 846912.0625 822113.1875 793357.0625 835505.5625 612709.8125 742728.3125 656539.5625 673128.0625 801901.1875 802991.5000 958613.6875 833025.8125 890251.6875 612074.3750 653521.1875 644519.1875 607699.5000 684059.6250 626640.9375 628075.3125 701908.1875 499323.1250 701106.4375 610046 643651.8750 813713.7500 820954.9375 803819.0625 581854.8750 597025.1250 587715.6250 544829.8125 1_2-Dihydroxy-5-(methylthio)pent-1-en-3-one 1,2-Dihydroxy-3-keto-5-methylthiopentene 40093 131406 155186 170477 163202 194839 140748.2500 149435.6094 59011.3477 72641.6797 63230.9375 73417.6641 334521.2500 462996.5938 383874.9375 421973.8125 108341 128238 217980 134941 116598 69135 71457 99886 109331 119840 147504 124744 711941.9375 312592.6250 364375.5000 406342.6875 49369.9141 128913.5391 103077.4922 133370.9688 1_6-diaminohexane 95111 74463 68106 80424 88345 102574 97789.5156 64551.0859 76768.3359 73412.4531 79040.4844 84722.5625 75657.8984 72225.1094 90036.1016 83844.3828 80933 70475 65237 92344 97331 132717 96078 113463 78135 82069 100740 94706 81004.1172 89897.6406 112495.2109 96716.4062 72827.7812 98397.3438 61535.5469 87985.8047 2_3_4_5-Tetrahydrodipicolinate 82759.4141 74238.1719 151277.3438 72683.4766 105836.6953 55438.2109 105506.3203 111415.7656 57457.2539 120429.8672 107657.9766 113347.0625 55741.3555 134314.6563 119877.1875 55282.2539 87608.6641 128367.4844 139696.9844 109149.5391 106508.4688 58719.8359 116245.9922 51258.2969 146998.1094 88411.1484 87858.1016 152130.3125 120200.9219 45719.1484 65257.1562 112560.5781 98037.5625 102535.6563 96632.3516 134440.4375 2_3_5-Trihydroxytoluene 2,3,5-Trihydroxytoluene 38472.2422 46966.8789 73712.4688 66093.8438 44401.5391 43901.9727 55551.2500 68696.2969 65978.3984 51450.6484 37184.4414 56493.4609 69421.3359 83281.5938 87555.8906 90812.2812 80387.3750 78545.6953 74791.5938 92665.2031 53956.9453 60215.6289 50789.2148 47569.1406 81524.2031 68541.6484 67993.7266 74448.7422 56835.3203 64565.7383 71697.4375 77205.1719 80447.6719 82370.8984 59238.0039 52795 2_3-Dimethylmaleate Dimethyl maleate 344722.8125 555975.8125 902303.5000 904033.6250 440819.0625 478613.5625 412924.5313 606684.4375 774817.5000 559711.0625 783147.0625 681810.3125 988319.3125 939915.8750 832207 856062.0625 1141786.2500 1200443.2500 1040404.3750 935581.8750 634010.8125 614474.0625 631540.1875 651124.7500 557600.7500 1050204.2500 974735.4375 1407429.2500 906453.3125 477183.6563 697703.2500 418836.0938 645412.1875 1101913 759394.1250 1197644.2500 (24R_24^R)-Fucosterol epoxide (3beta,24R,24'R)-Fucosterol epoxide 1297614.7500 1293930.3750 1138844.8750 1070717.2500 1390169.2500 1311472.3750 1119118.7500 1155067 1330999 1496044.1250 1163439.1250 1211974.2500 1123126.3750 1110529.8750 1078209.2500 1037417.6250 1173548.6250 1195939.5000 1289695.5000 1170167.1250 1260765.7500 1083596.5000 1301935.8750 1001110.8130 1309258.1250 1004665.5000 1106940.5000 893388.3125 715458.7500 1091352 776460.4375 772018.8750 1177399 1041135.5000 1256024.8750 753898.6875 2(alpha-D-Mannosyl)-D-glycerate 2-(alpha-D-mannosyl)-D-glyceric acid 235792.3125 345206.0938 435270.4063 446721.9375 376024.4063 304335.9063 290702.5938 364852.5313 394544.8438 320137.2188 372364.0938 407001.8750 424055.5625 479908.8438 400568.4063 468098.3438 456011.4375 525046.9375 425844.5938 512530.9688 360711.9063 335903.6875 314795.5000 349530.1563 433307.5313 466201.8125 409709.4688 459490.6250 357326.0313 313726.8750 386177.5313 374831.7500 397941.6250 438769.1563 391653.6250 369708.7188 2-Amino-2-deoxy-D-gluconate Glucosaminic acid 231727.1875 238028.6563 363064.8438 399947.3750 287246.5938 277371.1250 295277.8750 361410.7188 321168.9063 338812.2500 219513.4844 295500.7500 378560.4688 342316.5313 363586.4063 372669.9688 326951.2500 347570.0313 296478.4688 403469.1250 315450 281499.1563 289101.1250 302372.9063 369646.6875 276284.8125 419796.9375 319224.2500 318378.0938 324308.4688 369908.7500 376596.0938 320328.9688 289027.5000 307531.2500 267328.2500 2-amino-3_7-dideoxy-D-threo-hept-6-ulosonate 160610.5156 159858.2969 157470.7969 156141.0156 183421.9219 162451.5781 157533.6406 135743.9531 189985.5469 187537.0469 136914.5156 169905.4375 147120.4063 110548.0703 180670.7813 95854.7891 149503.6094 168876.2344 153507.7813 147559.5938 182392.2500 163465.4219 151379.2500 179462.1719 142767.4063 124303.5625 140318.8750 146657.3125 110552.5000 135586.7813 141042.5313 163904.0938 133111.2344 133226.7500 152780.1250 142545.9375 2-Amino-9_10-epoxy-8-oxodecanoic acid 2-Amino-9,10-epoxy-8-oxodecanoic acid 48146.6602 47134.9961 153942.4531 154569.0313 82571.0547 69007.3828 121880.0234 149833.2188 113533.9609 91984.9219 57171.4102 66234.9297 150999.3438 165983.0313 153939.7500 155616.1094 152940.2656 191866.9844 136075.1406 167414.2656 72574.4766 94759.7422 89891.0625 70885.1719 155209.8125 133552.6719 198491.8594 172840.3906 95147.3125 144687.8906 144506.2344 159412.8281 134110.6563 155624.2969 143362.8281 138997.0781 2-C-Methyl-D-erythritol 4-phosphate 434123.6563 1181919 1917364.7500 2172703.7500 1170915.3750 833752 633293.8750 1083974 1718702.7500 781146.1875 1731744.6250 1667433.3750 2185225.7500 2623492 2247789.5000 2668251.5000 2140619.2500 2683965.7500 1930218.3750 3122495 914884.1250 1024833.9380 953809.1250 839955.5625 1345637.2500 2864474.5000 1756888.1250 3428496.5000 3642257 890355.4375 1219575.8750 1023713.8130 1287140.6250 2952430.5000 1332710.1250 2528262 2-Deoxy-2_3-dehydro-N-acetylneuraminic acid 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 1058300.6250 1243113.8750 1239516.7500 1369888.2500 1223416.5000 1323158.8750 1141272.5000 1151245.1250 1174954.2500 1173712.1250 1127368.6250 1188911.8750 1276706 1321150.2500 1531933.6250 1765383.7500 1183612.8750 1279405.7500 1188578.2500 1426898.1250 1232268.3750 1120209 1097655.2500 1174820.5000 1296286.6250 1185683.1250 1392091.2500 1372460.6250 1110615.3750 1102206 1571013.6250 1362059.8750 1055707.7500 1351873.5000 1187308.8750 929790.4375 2-Hydroxyadenine 2-Hydroxyadenine 374140.0625 612040.6875 613058.5625 709077.7500 1315272.5000 1349125.6250 1204116.6250 1214062.6250 406308.4375 506078.6875 462777.2500 491746.5938 542492.6875 563812.9375 521904.8125 590575.2500 596561.8125 740829.8125 611331.6875 743058.9375 653974.6875 712307.2500 597984.3125 707179 520344.8750 749526.1250 598065.5000 831732.4375 774921.3750 430904.5000 545203.4375 548799.5625 569728.6250 715691 798003.5000 630641.4375 2-Hydroxyethanesulfonate 2-Hydroxyethanesulfonate 33452.8359 15328.6123 20161.9590 31724.7988 23927.3770 10946.9102 14228.6533 14779.5625 29989.8262 11855.3525 13138.2900 42749.9375 43179.8750 45964.7383 19443.1602 40386.9375 14649.0830 234576.5781 304425.6563 286633.9688 228775.7969 152021.1875 17279.0742 184252.0469 86183.8203 153189.6719 178103.7188 7635.3394 76491.2734 10638.3945 87046.6562 2-Oxoglutaramate 2-Keto-glutaramic acid 76236 110426 68767 47904 100759 60710.5742 39799.6289 55361.4258 55371.7070 52016.0586 50311.0352 77921.3750 29732.8203 80750.1719 53323 86617 151782 52321 85359 126386 97848 106264 104168 67921 180664 91950 72610.3828 127149.5859 110159.6563 92604.5859 109741.1563 93163.6172 163971.7969 119359.0234 2-Oxoglutarate 2-Oxoglutaric acid 4464312.5000 5264410 7006878 7213875 5145814.5000 5346069 5402603 5726725.5000 5721515 5616018 4827506 5249362.5000 7019659 8272878 7538698.5000 7921674 4950807.5000 5165805.5000 4140934.5000 4801752.5000 4365692.5000 4021958.2500 4371729 4319406 4812535 4054896.2500 4750017.5000 4863275 6935324.5000 7054959 6862811 7376299.5000 4388824.5000 4786494.5000 4583083.5000 3417935.5000 2-phthalimidoglutarate 2-Phthalimidoglutaricacid 312322.6875 285416.5313 265083.0938 300590.0313 255282.3594 289288.4063 288584.0313 277480.1250 299500.1875 282002.1563 243375.1875 274056.9375 240446.1250 267209.1875 271727.8438 249579.9063 228317.0938 261375.2656 291435.4375 271159.8750 320390.3125 261663.7969 387113.1875 283771.1250 297312.5313 281082.1875 330025.7813 295076.8125 257502.0625 247248.9375 301256.9375 317145.2500 260856.6563 274040.0313 248725.0156 313789.4375 2-Quinolinecarboxylic acid Quinaldic acid 206660.7344 361297.2188 461602.8750 441611 234716.4531 182908.4531 308365.2500 689484.4375 111805.3438 71244.1328 407367.6875 504507.9063 305672.0938 349195.3125 482289.5625 266149 160397.4688 210821.2656 336827.8438 376631.5313 109714.1250 394015.1250 204493.3438 289878.6563 127003.1406 378172.2500 273897.0938 443661.8438 89483.8516 211608.7969 155549.1719 208362.0156 199594.7500 459949 131379.6875 1158213.3750 3-(4-Hydroxyphenyl)lactate Hydroxyphenyllactic acid 72858 105904 97755 107443 93349 87870 89878.6094 92365.1484 92700.4375 105984.1953 94646.8516 90206.1406 100716.5859 111385.2266 89101.6562 98101.2734 101979 107212 103467 113880 116127 125675 116649 119979 116895 67688 117160 110159 91055.3672 95529.5312 99518.6484 95738.5156 113900.5234 105658.3359 138273.8906 95868.2500 3-Amino-2-piperidone 3-Amino-2-piperidone 83110 88501 77594 122683 81404 93653 103624.1250 101130.4141 78527.5312 87142.8125 68106.8594 120508.8438 73906.1484 122598.0391 103759.9688 73113.6719 72739 101316 97559 84117 105856 131890 129177 116078 90551 87487 115933 120424 56403.2305 76103.9141 98202.9531 148448.9375 86708.7891 65633.4297 118118.1172 118328.2266 3-beta-D-Galactosyl-sn-glycerol Galactosylglycerol 322468.8438 353572.7500 387580.6250 397812.0938 353000.2813 376896.1563 377034.5938 374458.7500 384800.8750 389244.3125 380235.9063 364237.6250 367268.9688 352330.9375 351293.9375 321564.3125 376870 370665.0938 336617.6875 346669.5938 405385.4688 365462.7500 391020.1250 402657.4688 392813.9688 336480.8438 401278.1250 386039.7188 222630.1406 320849.5938 365044.4063 350798.7500 342598.0313 353051.4063 425798.5625 305505.4063 3-Dehydrocarnitine 3-Dehydrocarnitine 417335 539149 496950 867955 610146 574329 455309.5938 407976.0313 484949.1250 632589.1875 455176.9375 509027.2813 523998 552379.6250 384880.6563 421688.2188 484365 457645 453655 495703 414388 519341 476234 485789 480974 472383 721379 680300 367189.3750 427069.5938 473479.4063 451024.2813 434245.7813 493873.5938 496510.9688 647713.9375 3-Methyleneoxindole 3-Methyleneoxindole 77532.1406 163882.2656 216795.7344 240497.6875 107125.8672 211815.5938 171405.6719 337413.6875 50914.8008 52819.9297 171508.2813 273283.4688 141674.1719 169511.8125 200182.2188 166783.3594 63531.8438 120095.9766 173456.6719 222161.9063 76218.7422 141881.7813 42983.0781 158212.0469 62009.7812 153874.7188 154322.4531 284756.4063 29079.4004 87420.6016 83742.5703 71948.5078 97064.7969 265752.3438 62218.1289 572035.1250 3-nitro-2-pentanol 54717.5234 34942.8281 97838.2812 112832.1875 25342.8496 31378.9062 67991.5469 75810.9062 38229.9180 36147.6367 100249.1016 64497.4922 42013.3438 88358.5625 88250.0625 92484.5312 38410.4141 43365.9922 61524.5000 81213.9141 70055.6562 127889.7266 85106.1328 106254.4453 73673.4219 68421.7344 91172.8828 107152.1953 39742.7773 50017.1250 79149.8672 67026.5078 70691.0312 50493.4023 80300.1719 98527.3984 3-Phospho-D-glycerate 3-Phosphoglyceric acid 431208.0625 450598.2188 1080767.5000 916528.2500 464289.7188 441727.3125 585663 710463.3750 695058.8750 742963.9375 557024.4375 639162.3125 804366.6875 922770.8125 1111253.5000 1421261.1250 1345809.7500 1332614.8750 1250429.1250 1635965 982907.5000 1028744.1250 1017245.4380 1049798.7500 1624146.5000 1331899.3750 1681815.5000 1931300.5000 2055545.6250 634326.7500 1039948.2500 908205 1126082 1287733.3750 1230278 1032644.1880 3-propylphosphoenolpyruvate 112172.1641 147525.5000 158049.3125 174293.4688 127328.4922 159627.3438 145236.4688 118482.5703 104862.2813 126658.5469 124242.4141 135396.0469 113753.0781 194125.7813 144581.7813 144778.4219 142454.5625 148370.2969 153852.1250 165627.7031 119556.3359 193507.1563 124124.8828 125042.3906 131899.1250 119785.8125 163473.5781 156095.5781 121577.3438 128904.5156 149081.3906 154384.9688 109543.4688 201306.0469 128873.4766 133211.0938 4a-Hydroxytetrahydrobiopterin 4a-Hydroxytetrahydrobiopterin 519129.6250 577101.3750 536407.5000 480124.9063 514618.7813 534670 596991.3750 451914.9375 707136.7500 590640.2500 510711.3125 591647.5000 599441.3125 461753.8438 464087.7813 479835.3125 614749.7500 481850.6250 531714.5000 432681.1250 566895 499554.5938 540891.8125 513688.8125 475316.0313 455623.3438 519126.2813 353693.8438 286933.5625 507153.7188 489405.0625 488296.4688 536770.8750 414796.4688 617575.2500 517166.5938 4-Amino-4-deoxychorismate 4-Amino-4-deoxychorismic acid 98532.1094 143719.2031 214423.4531 230111.2969 130027.9922 125595.8359 159036.0313 194708.2188 115647.1016 146674.5781 119869.0938 140754.8125 180146.2969 216954.8906 257342.4531 286178.6563 196693.5000 215644.5313 253787.8125 254761.9063 111765.8438 117598.1484 137756.6563 134887.8750 205992.2188 169749.9844 238163.5938 210941.2813 170782.5625 188307.6094 257329.9531 239823.4688 173033.1094 200036.3281 181364.6563 135264.8594 4-Aminobenzoate p-Aminobenzoic acid 782759.1875 895922.1250 885900.2500 817504.4375 818465.1250 851656.2500 1062410 741395.6875 1005640.9380 788777.1875 982415.8125 855921.1875 926211.6250 891339.8750 877505.6250 809678.6250 739057.8750 781998.4375 800406.6250 1140517.7500 1107777.7500 1008779.1880 935528.6875 874699.2500 860196.3125 828960.2500 1112684.1250 887972 692419.6250 777542.8750 897805.2500 825312.6875 979817.5625 818281.3125 859513 880147.8125 4-Aminobutanoate gamma-Aminobutyric acid 5673245 6724668 8195534 8309508 1078733 1187158 1183303.3750 991237 894363.6875 895244.5625 805887.6250 815221.8125 2563156.2500 2317182.7500 2372196.2500 2336431.5000 2164071 2404348 1921970 1912971 1812906 1802173 1696289 1760971 2356907 1869644 1908719 2330219 2047875.2500 2231760.7500 2363285 2644629 1877899.2500 2042087.6250 2272032.5000 2218288.2500 4-Hydroxy-4-methylglutamate (2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 58952.0195 61643.9219 91876.0234 103479.5703 64510.5664 72788.8125 62326.2305 75440.6875 61600.2773 62030.0078 53980.2930 62412.5977 90115.9297 97683.0625 124558.3438 138573.8594 86174.6875 85802.5781 67191.2031 98945 49215.0430 54803.7422 52916.3906 58404.1211 78610.2031 76839.5703 88365.4062 79677.9219 82574.1250 70908.8594 115456.5625 106722.7109 60395.4844 88351.5391 69974.9219 60456.4570 4-Hydroxyphenylacetylglycine Hydroxyphenylacetylglycine 249503.8438 244084.8750 267221.3750 380736.5313 271025.8438 182422.1875 239739.5000 353670.1563 206146.7969 250809.1406 192024.3438 278228.1875 310994.8438 301806.0313 381050.3750 507056.2188 264880.6250 306359.4063 318115.3438 402587.4375 293327.7500 294343.6563 235625.5781 241040.3438 316909.9375 298864.0625 337049.5625 363445.4063 809372.5000 264307.0938 333517.0938 305413.8125 281311.6563 288070.4688 292115.0938 253201.1719 4-Nitroaniline 4-Nitroaniline 170274.5781 225899.9531 190019.5781 187090.5156 177527.3906 226551.3594 197760.8281 190404.0469 156867.0469 119547.9141 131636.7969 197684.1094 131427.0781 189499.5000 233533.6406 172603.9531 159275.3125 165555.2031 138045.3125 128900.1875 303079.6250 322096.5313 320589.4063 261209.0625 157820.3594 222993.0938 171355.8906 239262.2656 130360.1641 121353.8594 220714.9844 253708.3594 140859.0469 161473.6719 134388.2344 208293.9688 4-Pyridoxate 4-Pyridoxic acid 135465.9063 121546.4531 151451.0156 130497.3828 125421.2188 132024.0313 117440.1016 108156.8516 126714.7500 177363.1875 111998.6328 35055.3320 117500.5859 160090.2969 130396.9531 111275.3047 100852.5156 121531.0781 137023 203435.3438 122650.1016 122691.4922 162328.1875 165988.7500 128621.6719 161739.6875 112736.6484 133820.1406 96146.5234 118915.6953 149642.1406 135457.7344 132538.7813 125439.0938 127661.2969 94557.8594 4-Pyridoxolactone 4-Pyridoxolactone 166587.1406 202693.9375 173491.4375 194264.0156 177072.9844 222057.0313 180460.2656 158557.4375 186059.8906 173545.5313 180108.5000 179616.7031 197810.2969 169685.0313 190764.7031 153244.7500 186219.7500 194232.6406 166761.6719 170172.5313 162768.6875 175091.7969 189904.7969 170955.9688 166132.7344 159051.7656 180361.9531 190010.1719 149881.8438 164312.7813 218811.8750 178257.3750 137451.2188 186436.6719 148579.9531 199481.9531 4-Trimethylammoniobutanoate 3-Dehydroxycarnitine 6562157 7556431 6938984.5000 6925653.5000 6776010.5000 6658789 7901816.5000 6657111 7774017 8342876.5000 6531524 8172345.5000 7011457.5000 7420551.5000 7846239.5000 7092632.5000 7894411 6905059 6965005.5000 6988891 7290108.5000 7200189 6833745.5000 7863257 7972433 6186543 7932681 7220950.5000 5667655.5000 7181942.5000 8094029 7482433 6547552.5000 7159164.5000 7807904.5000 5918690 5_6-Dihydrothymine Dihydrothymine 1224559 1781181 1837063 1595757 1440480 1769357 1649965.5000 1726492.3750 1778842.7500 1664735.3750 1585887.1250 1808561.8750 1613189.8750 1901353.7500 2042291.2500 1768603.5000 1543787 1794757 1799201 1792128 1771104 1877819 1957719 1822072 1936994 1478111 2043407 1917203 1366524.5000 1678862.2500 1660642.7500 1734784.2500 1817988.1250 1849887.8750 1906696.6250 1711955.6250 5_8_13_13a-Tetrahydrocolumbamine (S)-Tetrahydrocolumbamine 1403048 1293563 1198842 1207390 1287556 1080235 1393483.3750 1308602.3750 1594109.8750 1393641.2500 1269995.3750 1290261.5000 1193988.6250 1302825.2500 1298662.3750 1179112.8750 1320357 1350353 1249966 1356147 1388803 1490694 1410337 1354307 1302962 1196708 1326271 1187162 1128160.1250 1259211.8750 1351110.2500 1436909.1250 1296822 1232382.7500 1208283.2500 1242720.6250 5-Guanidino-2-oxopentanoate 2-Oxoarginine 348941 366534 419295 475856 231187 372612 257700.9844 205002.3125 324254.4375 244271.8438 258810.0313 299475.7500 379426.5000 400075.6250 394110.8125 358510.7188 366900 667208 487706 498625 377695 356440 330211 300857 334629 411970 704194 607703 488523.1875 396629.0313 340139.5000 225586.5781 363055.2813 359423 381040.7188 442749.1563 5-Hydroxytryptophan 5-Hydroxy-tryptophan 742779 843513 685237 754250 670465 715122 826489.8125 701221 726711.1250 592154.3125 715860.8750 831545.4375 611715.6250 653564 734114.4375 591536 462648 457590 561022 519397 673157 673735 670538 695427 598713 583439 639249 741888 192315.4844 626742.1250 642791.3125 560688.0625 625274.6250 611631.3750 736953.8125 776320.5625 5^-Methylthioadenosine 5'-Methylthioadenosine 1435312.8750 1897596.6250 3101747 2913661.5000 1487594.6250 2115074 2109102.7500 2305297 1799637.5000 2043859.6250 2202364.2500 3124896 1069216.3750 2007062 2675506 2706236 1547460.1250 1932727.1250 2158151.7500 2778242.5000 1585656.3750 2899208.7500 2247738.2500 2697059.7500 1757268.5000 1605503.5000 2669506.2500 3676456 1115568 1575475.8750 2088878 2500398.7500 1612460.8750 2309131.5000 2727363.7500 2815098 5-Oxoproline Pyroglutamic acid 6529593 7712718 9876760 9107955 7329785 7256970 7640879 7591123.5000 8561866 7349000.5000 8036208.5000 8459733 8699394 10158311 9190890 9973137 8129868 10187984 8022117.5000 9220895 7013223.5000 6831294 7074420.5000 6677446 7027531.5000 8875977 8291410.5000 9500801 8070556.5000 7689524 8192756 7468624 6490170 10112836 6912610.5000 8014665.5000 6_7-Dimethyl-8-(1-D-ribityl)lumazine 6,7-Dimethyl-8-(1-D-ribityl)lumazine 349182.0625 340630.4063 574265.6875 502389.5313 322219.4375 344056.4688 349550.1563 370924.4375 387017 376787.7188 318051.8438 372479.4688 396057 424710.0938 431446.3750 362863.2500 309833.0313 275143.3750 284386.2188 283994.7500 268990.3125 262347.3750 320536.3125 289684.3125 310859.7813 267356.6250 320482.5938 364704.6563 237964.2969 389365.9688 441841.6875 379718 316254.8438 282645.9688 344128.5938 286491.3438 6-Acetyl-D-glucose 6-Acetylglucose 373220 456147 398544 414540 383562 387854 404940.4375 433647.5000 551257.2500 412751.3438 361150.5938 430538.1875 391348.3750 402992.3438 387605.1563 380086.2188 355190 326538 430807 275600 395782 395287 368753 372468 352810 359896 454380 340991 310284.4375 390117.0938 350829.7188 368520.2188 342005.6875 340408.7188 473903.0938 345072.3750 6-Phospho-D-gluconate 6-Phosphogluconic acid 53834 51795 126450 143097 67565 51149 69772.2578 104722.4375 90868.3906 88371.3984 71023.0625 72485.3672 121148.4141 150726.0313 182453.3438 228007.1875 145872 149997 137471 191471 86404 103996 108667 107886 170591 158431 170504 212203 420374.5938 104549.5078 164605.7500 144475.4688 107407.0781 150399.9375 120958.7500 111775.6094 8-Amino-7-oxononanoate 8-Amino-7-oxononanoic acid 1800986 1981497 2032314 2045527 1908002 1907251 1959283.3750 1880428.6250 1924342.6250 2149911 1879652.3750 1761713.8750 1962923.8750 1900662.5000 2040841.2500 1979507 1757923 2155116 1744510 2070374 2190720 2150089 1990747 1983576 2058535 1741665 2059194 2002560 1370788.2500 1728263.8750 1804782.2500 1819352.2500 2062755.7500 1754320.8750 1981765.1250 1800153.1250 9-Oxononanoic acid 9-Oxo-nonanoic acid 178784.1563 225794.6250 158733.9688 164288.1875 161913.5469 167109.9375 169065.5938 148884.0625 162101.3281 202671.8906 194737.9531 177186.2344 190374.3906 156882.1250 150519.2969 181827.8750 193430 146629.7656 179308.3906 192050.1563 161599.3906 198328.4531 226075.1250 262997.9688 209052.4375 182814.6875 191064.8281 190424.7813 187288.2344 218083.5313 142991.4063 190076.9219 186743.5938 214086.5469 244576.9063 187568.2500 Acetyl phosphate Acetylphosphate 62990.7344 84906.4453 94405.5234 99461.4297 70692.2344 82414.3594 72933.0625 80156.2422 66651.8984 71416.5781 54759.2461 65023.0195 110054.5313 124126.1719 101152.2891 120226.6328 56201.3750 59615.2031 53036.9570 78174.9766 39894.9336 45232.6641 47666.2617 48285.0742 60063.8594 58863.9844 58365.0820 79620.3516 99313.5547 103543.9375 122167.4375 111582.4609 56581.7695 79366.2812 54552.3711 37369.1641 Adenine Adenine 428697.1563 395653 534915.5625 508766.8750 410459 457916.5000 606596.4375 452523.5313 385230.7813 544423.1250 454746.5625 474763.5938 540187.8750 545999.8750 497094.9375 535421 460272.5313 435164.7188 436615.5625 592830.1250 435567.8125 576366.7500 552107.2500 629080.8750 539865.8750 357111.9375 656351.5625 551842.5625 420630.8438 392925.1563 526224.6875 477605.0625 474204.9063 511000.3438 560096.4375 426616.4063 ADP ADP 2155377 2101725 3397556.7500 3083586.2500 2412080 2291134.7500 2547851 2714432 2578303.7500 2073515.8750 2055878.8750 2081013.7500 3832386.5000 3895469.7500 4550530 5050402 3656064 3730809.2500 3481274.5000 4189513 2879844.5000 2825820.7500 2826820 2778935 3766499 3202133.5000 3919972.5000 4542065.5000 9834534 2897503.7500 5177879.5000 4147525.7500 3019011.5000 3516281.7500 3129844 2421692 Ala-Ala-Ala-Ser 367800 432184 479397 530229 409164 444662 437303.5000 382437.8125 479940.6875 464815.4375 415742.2813 445055.0625 431139.4063 544439.8125 425729.1250 446382.5625 418835 467586 391340 450720 502980 469968 461908 431113 508650 356871 417586 421998 314850.0938 450780.3438 413407.5313 456626.8750 443167 406601.0313 450381.5313 334794.5000 Ala-Asp-Ser Ala-Asp-Ser 149004.1719 139483.8750 172244.8125 182107.2188 152133.8125 200365.8906 179739.3906 166929.2813 149420.8438 150587.8906 141266.8438 183966.7813 175900.7344 183110.3906 193107.2344 166951.0781 169487.2344 161048.0781 170540.1875 153440.1250 152168.5313 180387.1094 162604.2969 189238.9063 191220.1563 138762.9531 204650.5781 148969.0781 102189.5313 163548.1875 171054.6875 178908.3281 179353.5625 155004.4219 210083.3438 122014.6250 Ala-Glu-Glu-His 180715 209460 323621 371804 21431 25004 35505.3828 69238.8672 416671.9063 458602.1875 463443.7188 468709.1250 478325.0313 380242.8125 466383.6250 453334.4688 Ala-Gly-Pro Ala-Gly-Pro 258377 255426 276590.3438 288776.7813 Ala-Gly-Ser Ala-Gly-Ser 10770 14663 24801 87642 119854 90535.8984 77595.7266 28595.0195 29032.0508 20173.6602 18000.1699 12443.4814 30426.5469 15038.4229 36387.5469 Ala-Leu-Gly-Arg 81905 80569 103215 100438 102842 82925 100221.7969 79008.7656 209120.2031 90278.7500 73066.1406 83829.4609 209652.2031 89883.0781 80654.0078 99773.1406 166769 112490 104223 90843 125115 65901 79544 78736 139839 131964 98621 107447 118114.2969 71391.5703 65867.7422 86810.6250 155809.5625 99760.1250 77825.3906 100627.8906 Ala-Leu-Thr-Ala 1390321 1799915 2110441 2653337 2033338 2071191 1845696.7500 1970751 1976026.8750 2051613.2500 1827648.2500 2291401.7500 1982938.2500 2379689.2500 2131541 2126670.2500 2215574 2035963 2059381 2302608 1842668 1835858 1828174 2104301 2119082 1891644 2054167 2173791 1548863 1918329.6250 2119548.5000 2194311.5000 1995817.7500 2119094.2500 2108344.7500 1708220.8750 Ala-Leu-Trp-Arg 8831 15908 43256 45970 12673 9127 16686.2441 15867.3408 29837.8418 13716.6894 15840.6211 19251.1426 57872.9258 44691.7109 52781.8945 74685.7891 45709 40376 32495 56065 11708 4480 9640 9823 24687 45330 23294 60154 63425.0117 20036.0801 28851.9004 31093.7188 14901.6875 38221.9961 14061.7080 41008.0117 Ala-Lys-Lys-Asp 154574 179854 242221 223583 317581.8750 329349.1875 340117.7813 398770.0625 202335.3750 292498.2188 331656.6875 349476.6250 Ala-Met-Asp-Tyr 1323106.2500 1595848.2500 1171181.6250 1184076.3750 1428409.6250 1478314.8750 1529652.2500 1481580 1336189.2500 1317360.3750 1445345 1341828.1250 1158292.6250 1025182.3130 1167641.1250 923323.2500 1103806.8750 1139644.3750 1189434.2500 957649.3750 1400459 1309033.1250 1236838.6250 1432586.6250 1449878.3750 1026120.6250 1394914 1054954.2500 1098948.3750 1315025.1250 1365612.1250 1478112.3750 1250774.7500 1189504.2500 1426871.2500 1155991.5000 Ala-Pro Ala-Pro 366093 451992 425369 436772 537192 532722 472103.6875 449342.6250 30289.0684 20486.9082 25194.9277 17300.7070 511736.5938 518430 472640.0313 516504.2500 25530 24859 28824 36335 36871 21862 31466 28440 28771 27180 23439 29040 358873.3438 417698.2188 501566.1875 514375.5625 29873.4375 26617.3516 32228.1445 31241.6270 Ala-Ser Ala-Ser 52102.2578 72292.7344 86772.2188 95959.2109 65067.1094 78444.8047 100296.6953 74789.8672 99571.2891 74623.2188 66074.8125 71363.0391 98498.2891 91326.9844 89353.2969 114189.6172 73764.8984 120837.9141 95667.0469 88741.9609 89122.9844 74927.6484 79934.1562 84740.5625 98527.7969 71084.2734 112763.8125 83631.4453 68971.4766 73955.2734 92352.8906 84412.1953 109745.4844 101588.2734 91303.8047 54282.2031 Aloesin Aloesin 77067.6953 94165.9141 135211.8750 149638.1250 57446.0312 73012.6250 115354.8594 143777.8125 72683.6406 87147.6328 90408.3672 108059.9375 42407.8398 114335.6016 123363.5781 120939.8359 116626.8984 122767.1484 94815.7500 132345.3750 95246.4766 149387.3906 110366.4063 132274.2500 105067.6484 92211.9766 150499.5156 177424.0625 79075.6328 85939.3438 111964.4766 131645.3438 78810.7734 93090.5938 134913.2500 93363.7109 alpha-D-Glucosamine 1-phosphate Glucosamine 1-phosphate 69580 70807 87268 90683 78187 71632 64469.2305 64943.6016 43485.4648 39115.4961 29770.5703 47058.7070 86455.7734 99129.6797 92788.5156 108955.4609 106751 105640 99505 117781 110873 115170 100469 105230 129832 108040 113892 118867 72733.7891 99493.9062 84226.0469 98470.4297 107400.3906 100482.1016 128712.4922 93417.7500 alpha-N-Phenylacetyl-L-glutamine alpha-N-Phenylacetylglutamine 108695.0781 155052.0313 232354.2188 228632.3281 117100.2266 126135.3047 174121.4219 147538.0469 180375.0625 122897.9063 202869.3281 175525.4219 124307.2109 163450 115202.6797 167198.1875 138283.4844 150478.3594 154721 225085.0938 173131.4375 130021.4375 123770.1563 133123.8438 120580.6484 161271.7969 203459.5625 170491.0938 158114.6875 136372.2969 167839.5000 204293.2188 109463.9844 99257.1172 183899.9531 108449.1016 AMP AMP 4446644.5000 5970879.5000 5936540.5000 6313972.5000 5686802.5000 6202671.5000 6328836 6502242.5000 4952502 5146770 4667784.5000 5069371 6756427 6405669.5000 6325020 6401662.5000 5407048.5000 5342355.5000 4818540 5684157 4845228.5000 4256461 4779443 5026051 5802730 4663037 5528120 5060353.5000 5840577 6498978 6994159.5000 6805601.5000 5958527 4890782.5000 5938265.5000 4345287 Amurensine Amurensine 126192.8750 245153.0781 214140.4844 259240.2031 156641.4063 146556.4531 86649.0312 138751.9531 193388.6563 136155.7344 177541.4219 259741.1094 171655.4219 197144.7188 179548.6250 178411.0625 160716.8125 220379.9688 143142.9531 233710.5625 150509.1094 87102.5781 105381.8672 117684.7969 127027.1484 237693.6094 129806.1172 223034.2344 132882.8594 50089.3633 111118.4688 82928.8906 240417.5469 128168.5234 247408.3906 ancymidol Ancymidol 327728.7188 380743.4688 380498.9688 406978.9688 361182.2500 380859.0625 351819.1250 341275.8750 344355.1250 432204.7813 337046.1875 335895.5938 315136.7500 436201.7813 339914.1563 360039.0625 427972.9063 421229 382906.1563 367676.5938 383438.8125 362821.4375 401857.5938 354277.5938 409555.5938 315413.4063 365313.4375 337946.1563 501908.1563 312052.6563 345205.4688 317604.4063 372024.8750 389172.5313 484432 248382.4063 Anthocyanin 3^-O-beta-D-glucoside Anthocyanin 3'-O-beta-D-glucoside 69080.0938 91928.1328 102820.4063 93722.8984 56582.1367 61113.8711 69291.2109 61074.2930 63369.9375 69630.5312 68847.1094 68984.4453 88987.5234 98592.7422 92536.3281 94957.1016 62791.9805 66539.3359 49627.4062 70654.7812 61140.2812 62337.7383 60858.8438 64871.5234 68480.9141 50358.3164 64866.9961 58525.9453 74191.7656 87077.6016 106222.8594 100778.0313 58926.8750 54832.0234 59402.9609 58974.4805 Apiole Apiole 344982 309830 293828 293250 312836 318939 299751 280544.6563 293634.1250 342928.1875 334241.5313 312364.7188 297438.4063 350284.9063 314541.3750 407622.9688 322483 309429 336066 345385 349480 313389 295952 319072 302028 306246 309585 375796 375633.1250 382802.9688 363753.0938 400903.6250 288272.5313 291351.8750 299696.3438 337790.8750 Arg-Asp-Asp-Gly 57750.9180 89060.8984 122573.0313 119499.0547 74258.2109 77952.2891 98674.1172 103088.6406 95964.6719 77084.2188 74449.7422 85339.0391 99569.4062 85230.3672 123083.1328 111605.8516 130317.5234 134202.7500 104173.8281 118421.2813 89522.5312 93431.2969 97620.8672 97184.1094 122056.8828 99988.2656 101904.1797 98258.4297 115035.5000 97240.1641 110591.8516 120840.4531 107566.9609 83869.7812 107628.1484 63629.7070 (-)-Argemonine 29326 69147 70030 30093.7773 70321.7422 28576.1699 74802.5625 112729.7891 98776.4297 163566.3906 32427 68189 50797 82684 87292 100340 75247.9453 35601.3320 68600.2891 76977.4141 Arg-Lys-Pro-His 113023.9141 109452.0859 99653.1172 110289.7969 93919.5703 112483.6719 136035.4219 108383.6875 103214.0859 102270.5313 100454.1875 105991.2188 151365.0313 181886.2969 160791.7656 142456.7031 137157.3438 114377.9297 152683.7344 129457.0391 127830.0938 107938.4063 115771.9922 116048.3594 136614.8750 134589.6719 151964.2031 136959.8906 177832.3125 149792.2656 103742.8672 135155.5938 95475.0078 108643.6328 98631.3906 140310.8438 Arg-Phe-Phe-Arg 83186.9844 74763.4375 134610.5156 108151.4375 93874.9297 77634.3438 88203.6641 79470.5469 79185.8984 91688.4531 70322.7109 105912.8125 120331.4844 93345.1172 100885.6719 99739.2812 201491.6094 171611.3750 160965.5313 184316.4844 147710.6563 133778.4688 148408.1563 173302.0156 190202.8594 129862.1563 206962.7188 176663 79803.2656 81157.8438 85464.2656 105892.7891 144603.2656 149348.5313 156386.7813 128321.5547 Asn-Asp Asn-Asp 105146.4141 105651.0234 98130.3359 124856.0859 101638.7344 116396.3828 89023.6250 97143.6875 83785.1875 59594.6016 70628.7500 74021.1250 116165.7656 102445.6328 119338.8672 100294.7266 76724.8047 77253.5312 84173.2109 87502.1016 94425.2188 81443.2969 77675.5234 79171.5234 85894.8125 62418.1484 89225.8750 97247.6094 72912.9844 96463.8281 112073.3828 140436.0781 107813.5469 74872.4219 73305.2344 78405.1797 Asn-Cys-Cys Asn-Cys-Cys 223114.5156 220508.8125 229638.0156 278552.7813 202185.2188 212482 241609.3594 239406.2188 131435.0469 209652.4531 224927.4531 235189.3906 156988.7813 190179.0156 208006.9688 198927.5625 184705.3281 213332.3281 249047.9219 235176.6875 184326.9375 225599.1719 214796.9063 276503.2500 204393.8594 210480.5469 220166.2500 320443 148149.4375 196661.3438 168582.5000 226033.0313 164110.4531 228187.0781 201018.4531 321214.0625 Asn-Glu-Ile-Pro 88287.6719 106319.9063 122858.2500 151789.8438 147347.9531 122891.5859 134120.3281 132058 107982.8516 153760.8906 106587.4844 132414.7344 154572.4688 107995.6719 146126.0469 162888.7500 153198.7656 146638.1719 129226.8047 148212.3438 125199.5000 103778.6172 105682.5547 125731.1953 151464.8906 117373.0703 192555.3594 148124.9688 104812.8750 171036.1406 139335.4375 196696.3125 170637.6719 115471.3750 131214.8750 126367.1016 Asn-Gly-Pro-Pro 127281 165544 215572 217220 247935.6875 272847.0625 245690.5469 258607.9844 176976.2188 222034.3750 236030.8281 225085.0156 Asn-Leu-Pro-Pro 114867 113720 158338 155228 173386.4063 235300.9688 188807.2656 209575.0469 106885.4531 178756 202956.9219 197815.9844 Asn-Pro Asn-Pro 601038.1250 772711.5000 820401.4375 880868 708552.3125 769523.6250 731160.7500 831167.8750 761232.2500 766828.7500 643587.4375 705943.9375 801085.1875 829735.2500 784607.8125 921575.4375 737163.4375 823504.8125 826968.5000 787539.1875 742580.6250 680045.4375 798276.4375 657142.9375 814030.8750 732761.1250 919277.4375 856800.5000 741051.5000 749081.1250 880234.3125 892872.6875 800431.1875 736222.5000 800133.6250 538457.0625 Asn-Val-Asn-Asn 5659643 7774226.5000 13617484 11108318 6870144.5000 6106042.5000 7471075.5000 8240615.5000 9075763 6483344.5000 9493009 9415036 9390390 10751078 13630859 10742932 9679316 12865008 9696054 13672589 5595727.5000 7697899 7103016 6667568.5000 8139385.5000 9781896 11141423 11028434 8553368 8743343 8691611 9759933 7504364.5000 11328526 7651258.5000 12350347 Asp-Arg Asp-Arg 78017.2344 77978.2812 75243.5938 92441.9062 75823.8203 99077.3906 94422.5703 76768.7969 92310.8203 99568.4453 90736.9453 96926.3516 95137.7031 84907.3438 88670.9844 108795.0781 81397.1953 88189.3594 75558.8828 80045.5078 117886.8594 115319.0859 116354.5703 98972.6250 86874.4844 70690.9688 90234.3438 78791.5703 73243.4375 81558.1797 99647.7031 96592.6172 92404.6172 75842.2812 102600.3047 74973.1406 Aspartyl-L-proline Asp-Pro 2317952 2784449 3033288 3520400 1061779 1265172 1084620.7500 1241033 64856.2852 74747.6328 55698.5703 46629.3125 2353899.5000 2487195.2500 2328112.7500 2328498.7500 153235 158787 177801 155869 181448 155763 161386 156744 209789 153444 160417 213152 1791941.2500 2340510.7500 2442033.7500 2466710.5000 193507.3438 214346.8594 197092.7344 133496.4375 Aspartylysine Asp-Lys 160615.2656 155167.5938 171511.7656 202054.3750 157309.4219 134776.3750 139356.1875 134140.5156 142503.4375 145408.4219 126680.1016 181146.1406 221185.7344 216665.8281 246086.0469 213753.4219 164806.2031 156020.6094 139062.5313 149748.4688 193900.9063 144729.4531 140381.3438 160634.3906 163641.2344 117009.1641 158907.0469 166513.0156 192903.1719 209235.6719 206027.8750 214970.5625 173874.6406 133236.5156 161181.6719 115571.8438 Asp-Cys-Cys-Ser S-Glutathionyl-cysteine 343629 802812 5572545 5829537 705978 520193 792457.6875 1778716.7500 1203886.3750 555488.1250 1298940.6250 1480765.7500 2918362.5000 5792045.5000 6106671 8371667 2940841 3816335 3356413 6262684 536774 914910 837745 987701 1493764 3868058 2495319 7900721 7307274.5000 1182358.5000 2874635 2522094 714163.1250 5491336 988665.5625 4148104.7500 Asp-Gly-Arg Asp-Gly-Arg 175632.2344 202923.5469 222466.0781 227814.0313 177959.3281 178223.6406 205905.6719 181904.4531 196392.9219 218844.6250 185515.2656 210169.5156 184892.3750 222529.3906 217234.9688 171184.9375 187700.5625 249700.3750 214851.5938 197737.8594 199664.8281 194640.8594 221511.8125 211263.1719 202255.7031 154158.9219 198572.6406 181907.9844 143447.3750 210348.0938 219929.6250 195950.3125 171962.6250 185068.5625 188543.0625 173334.7813 Asp-Leu-Lys-Asp 95358.9922 108935.5703 128987.6406 168126.8750 98280.2891 121646 91016 80602.7969 103196.7266 104916.1016 93978.1250 123771.3125 127573.2578 117563.3203 126528.2813 95704.4766 141948.9688 112848.2891 102922.4688 119983.0625 106466.5469 112656.7656 94905.2812 135365.0625 120022.4531 100299.1016 113764.9922 142553.9063 115647.7266 144583.8438 119370.0938 160517.3906 117589.0469 101454.3984 120605.9766 114748.5391 Asp-Lys-Lys-Tyr 81880 95445 93834 112300 83349 101510 94235.8516 86719.7891 100768.3984 100741.1484 94980.8281 114817.4375 76060.6328 94113.2266 83160.1094 105225.7969 81242 108768 106109 92362 84250 105039 94906 89840 84261 94129 92397 114369 58773.1094 99029.9219 95789.4766 102841.4375 79565.5781 69467.9062 90196.5781 124838.5078 Asp-Thr-Cys-Cys 74209 82147 160230 150906 62546 82094 88207.8828 111724.1172 56039.7266 47707.4453 58643.0664 76378.6562 125819.5547 140894.3125 186456.4688 179045.2656 73558 87368 89011 106130 68422 77430 81165 89013 90524 105828 113120 131172 184861.1250 116382.9531 143194.0938 130198.2109 84520.0547 117104.4375 80090.3594 97012.5625 Asp-Val-Pro-Ser 470405.6875 461992.0625 470728.0938 411738.5313 369580.7188 440301.1563 437164.3438 387660.5313 352738.2813 351067.5313 235103.5938 294804.6563 381156.2188 366650.2813 461592.1875 249667.3125 263702.4375 219038.2500 170878.9688 211061.5313 445801.0313 434859.7188 364919.9375 343128.4375 373971.5000 135048.5625 359511.2500 378499.3438 288712.4688 489951.3750 425258.3750 432067.3438 397031.4688 197931.7188 402051.8125 178679.3438 ATP ATP 1055453 919362 1731195 1580138 1100298 850099 1193206.8750 1279695.6250 1375462.1250 1203624.5000 1107570.7500 1039784.2500 1911242.8750 2121615.5000 2740232 3282608 1805600 1922924 1839026 2334350 1458086 1981824 1991321 1700697 2519867 2112744 2684915 3104766 12404909 1633126.6250 3759549.7500 2291263.5000 1686394.3750 1879040.6250 1700466.6250 1537839.1250 beta-Citryl-L-glutamic acid Beta-Citryl-glutamic acid 36023.4375 45851.8125 102436.4219 85304.0469 69580.5859 43647.6406 62544.5742 86300.9062 72817.5000 61673.4141 55653.2617 66906.6953 86157.5391 102224.8984 119235.6953 115168.0625 122456.5938 153185.0469 130596.3828 129779.3594 66994.8672 89425.2656 101226.8750 76046.8750 111208.4766 117511.6094 124364.5469 143392.2188 244766.6719 86926.8750 87088.4609 116301.4141 97618.8203 96392.7422 91315.5938 86420.7188 betaine aldehyde hydrate Betaine aldehyde hydrate 34037.1797 28087.2617 57945.2344 41672.6016 22329.0820 46728.1602 52583.2188 20947.9883 67216.0469 35616.4883 26080.2734 29825.0078 56875.1367 78861.3438 69654.8750 28401.6543 68041.9297 27814.2617 30193.7070 64781.3047 134350.9844 75993.7812 67177.3125 48120.4648 56159.0234 32181.7285 84646.7734 25423.9902 29695.7109 71884.9688 64890.1211 18740.7773 63710.7461 18235.2812 58998.4141 Camptothecin Camptothecin 189409.7656 193449.2344 286304.3750 288716.8125 205322.7344 235210.8438 210587.1875 210505.3906 248130.6875 262644.7813 163873.3125 172594 245000.3438 291096.7188 192989.2500 291843.1250 295625.5000 317802.3438 245818.1094 291799.3125 236259.6563 204683.6875 248061.3594 203535.0625 222243.5781 182374.1250 232292.7969 234573.3594 227994.9688 249757.2813 307406.6250 343965.8125 205841.4531 277971.7188 226453.9531 133485.9375 Capryloylglycine Capryloylglycine 178666 198768 200385 200758 203541 205231 187483.6094 178361.7188 225165.5938 215651.1094 156867.5938 230756.6563 183171.3125 189715.8906 196985.0781 186093.2188 183375 205581 179910 186342 223663 202547 248615 220279 215547 176608 246543 207309 137691.0313 180713.5000 196933.0625 200440.7813 196190.3750 187442.1406 202589 160240.2188 Cassyfiline 312846.9688 586236.4375 800214.8750 969615.5000 472606.8750 532902.9375 415789.7500 531770.8125 861238.6875 401160.8750 687507.8750 727487.9375 782318.6875 1134165.8750 651670.9375 869303.3125 765352.8750 916604.7500 630194.5000 878733.8125 434463.9688 387706.8438 321144.3438 344654 577813.1875 899192.4375 559376.7500 956181.4375 363630.3750 473774.5938 411645.2188 376893.5313 600437.6250 970390.1250 564538.6875 927597.8750 Cer(d40:2) Cer 40:2;O2 753035 693060 444064 576756 614230 725096 602534.6875 664180.3750 868575.8750 733492.9375 638057.7500 633554.9375 568294.6875 542873.1875 462445.3125 429952.4688 718152 669006 566276 536357 710974 464054 663178 522697 669118 656112 457637 430748 326976.5938 585055.5000 376466.2500 457287.3750 601784.6875 570661.0625 650600.3125 382995.2813 Cholate Cholic acid 103515 129994 170270 170452 126437 135537 116634.2188 127558.2969 145436.1719 103265.0078 120221.4141 144028.2969 150373.3594 204190.9688 183672.6094 169579.3750 116375 134029 118145 128499 72417 96394 87407 86173 102970 138830 100948 136897 212757.0938 129330.6406 129793.9219 130113.6250 103369.6250 138976.7813 81082.0547 113838.8125 Cholesta-5_7-dien-3beta-ol 7-Dehydrocholesterol 179181 208388 226137 208592 171002 169082 232680.2813 202664.9531 204829.8281 176934.1094 199021.5469 225069.7344 217641.3125 195947.2344 193473.2188 230102.3438 172802 214540 198875 246725 181157 210621 210340 216763 197252 167043 231993 203625 178996.5000 161010.9688 180331.8125 178929.3906 193561.3438 200195.2188 219080.0469 263752.7813 Cholesterolsulfate Cholesterol sulfate 735410 871067 853579 927845 790505 864591 835808.1250 876834.6250 788753.8750 799549.2500 802740.1875 806048.3125 788005.7500 878817.3125 857211.1250 779736.1250 901067 894754 829475 884776 883437 801661 777500 805745 866056 726298 884424 801077 601209.0625 771860.2500 808956.6250 802698.4375 821894.7500 815305.0625 897356.3750 613749.9375 Choline Choline 4747788 6291919.5000 7510270 7342233.5000 6269846.5000 5825182 6232334.5000 6391491 8237733 6788835.5000 6662814.5000 7549506.5000 8573085 8616759 8369722.5000 8338471.5000 8711636 9542556 7604462 8946928 7331687 7288947.5000 7718326.5000 7018933 8117601 8604092 10414815 8889720 5423601.5000 6355832.5000 7236506.5000 6425641.5000 8224001.5000 8664954 9278547 9828393 Choline phosphate Choline phosphate 14505151 14207368 19686704 18926386 12509494 14373732 13074049 12916272 44163612 42106536 35871380 42207148 18211904 18698354 16020323 15654699 11493079 10790535 8861662 11812059 12141188 11851542 10276706 10616261 13893780 8962466 10670365 8869440 13501043 16126070 16112257 15905515 16305161 12782953 14501632 10505726 cis-Aconitate cis-Aconitic acid 413830.6875 411421.5938 536142.6875 604034.0625 432837.6250 460275.8438 496596.3125 422891.0938 479028.5000 410289.0938 459810.2500 487302.5625 471094.6250 533697.8750 575669.1875 617886.3750 466016.7500 637965.6875 485076.2500 686503.9375 502598 475864.9375 412106.9063 493181.7813 471977.5000 451164.0625 492858.0313 546655.1875 498045.6875 398579.5625 520007.4688 529549.1250 480547.0313 600922 515899.8125 408757.8125 Citrate Citric acid 3707991 4563974.5000 7135590 6642294.5000 4950281 4425928.5000 4755720 4617993 5258794.5000 4623193 4804867.5000 4604359 6779048.5000 7032936.5000 7552396.5000 8859756 5962468.5000 6742446.5000 6047394.5000 7515231 5399577 5997997.5000 6075499.5000 6022569 5420393 6699843 5929533.5000 8986943 8904431 5041434 7151898 7226429.5000 4878106.5000 6565543.5000 5372049 6401940 Clavulanic acid Clavulanate 223494 211210 86901 115530 226980 189041 140248.5625 127730.4219 171821.9531 204629.6094 226732.8438 203181.0313 148324.2344 127341.3438 102276.9609 197248.1563 183777 175629 168303 154092 210040 112265 129646 152063 176530 158701 166932 93291 66171.5391 184092.7500 130253.1641 101600.6172 212594.6094 128593.9688 176811.2188 126171.2109 CMP CMP 31792 33284 62788 55300 42934 42123 51379.5117 39256.7695 94918.4062 129937.0234 107674.2266 103663.4375 59371.9805 60273.2266 62075.6641 56060.0625 42007 53946 35715 39770 39854 29497 33784 34493 33389 30725 41626 32462 47961.9531 43745.8477 75940.2109 72249.9766 38094.8789 42345.7578 41245.0508 35819.6133 CMP-2-aminoethylphosphonate CMPciliatine 684157.5625 731626.8125 821232.3750 886765.6250 795803.9375 823365.7500 763418.1250 748894.8750 747927.9375 774479.8125 683238.9375 790419.0625 760772.2500 864928.0625 845930.1250 867388.7500 831619.8750 870855.2500 777251.1250 848222.5000 854176.8125 742617.1250 787462.2500 740813 774056.1875 698472.8750 772171.8750 808715.0625 674189.1250 721322.9375 823115.9375 828901.1875 781058.9375 749116.4375 834023.8125 626192.7500 CMP-N-trimethyl-2-aminoethylphosphonate CMP-2-trimethylaminoethylphosphonate 1986462 2465779 2719085 3004941 2409256 2474350 2483835.5000 2470148.2500 2369938.2500 2519620.7500 2691645.2500 2685244 2426673.2500 2758504.7500 2702324.2500 2690225.2500 2576539 2885120 2437566 2903887 2449751 2344775 2552985 2471239 2330498 2141303 2517486 2719487 2052263.1250 2519441.2500 2399124.5000 2509399 2568447.5000 2651343 2467173.5000 2246155.2500 Convicine Convicine 90274.3750 108486.0391 187055.3438 158294.3438 127587.9375 115191.6875 114190.7500 148194.0156 142068.1719 125368.5234 90727.6484 100041.8438 162272.7813 160676.4688 202962.8125 215899.1719 210208 200207.3438 161600.0156 219689.7656 149294.0938 124970.4375 138624.0156 134534.2500 196330.3125 149625.7500 170313.5000 199169.0625 244789.9063 127602.4297 151999.9375 164861.8125 153905.8906 178574.1094 157628.7656 108476.2188 Corydaline Corydaline 4808269 8850737 18818780 19728206 6763895 6898996.5000 6440104.5000 9172886 14487769 6425940.5000 12186120 9582026 19323098 20821994 18980894 25840386 15690039 17696886 14061131 20058008 5608019 5998241 5842327 4930400.5000 10485454 17266342 11152675 21111798 23805450 11643241 15066814 12528751 8388570 21479542 7701165 14734359 Creatine Creatine 211046944 273973024 288949888 315432800 321337504 284596096 288143136 266942960 329954912 245243056 242085872 256486560 325968448 321466368 298159936 276902016 262686784 280204544 262923088 252284336 281471968 272825792 279725440 255335152 280854784 250914176 343754080 300550272 241951472 272356256 287389920 311815232 282855648 285956992 317729664 295869568 Creatinine Creatinine 329582.6875 541887.0625 359320.5313 428054.9375 474678.1875 416021.9688 482524.1563 419491.8125 374887.9375 393891.2813 508923.0313 384521.2188 346740.1250 418522.2500 352239.2813 541181.0625 215030.8281 399856.0938 512016.6875 459841.1563 456632.0625 502486.2188 471719.8125 459448.0625 405540.0938 284849.2188 554889.4375 505682.6563 208965.0625 393832.2188 428653 415122.2500 368760.5313 506332.4063 573397.8750 413683.6250 CTAB 84419.9922 108455.9453 143229.7969 109945.7266 98629.7891 134151 102674.7813 107740.4453 110711.4219 104597.5625 95916.3828 111251.0625 104577.9844 106921.8906 97247.5781 112991.0547 105270.6172 109857.4453 93994.2656 113764.6094 93256.1484 88721.6094 99583.1094 105449.4688 105621.3047 76415.2031 118096.1484 125087.7500 86586.8906 98087.2578 93677.0391 117275.7266 94858.4297 94603.7500 119774.4844 97051.3750 Cys-Gly Cys-Gly 52439.9922 63974.1484 87218.2969 73251.4062 58093.8828 73260.7031 44860.4141 64867.2969 57829.5977 84872.0703 54193.9336 49148.2773 68541.8438 71472.0469 66113.6562 80639.7734 87635.4141 73635.0625 74913.2578 80816.3516 67612.3125 63249.7188 74170.9062 61978.6133 51764.3086 58082.3828 56851.1172 80465.8281 104727.5703 65765.3984 89238.6641 64661.2656 69250.7969 58843.3047 52041.5352 43425.4375 Cys-Gly-Pro Cys-Gly-Pro 1295912.2500 1448603.7500 1370613.1250 1219379.3750 1528259.1250 563890.1875 1951157.5000 1802508.8750 1458565.3750 1399908.1250 1255541.8750 1354937.8750 1253661.1250 1346768.6250 1296800 1124717 1447201.5000 1389056 1538554.3750 1773066.2500 1519513.1250 1696531.8750 1715568.5000 1471762 1924355.1250 1169737.6250 1510399.1250 1439599.6250 1350152.8750 1453127.5000 1702311.7500 1613365.2500 1384966.1250 1356310 1826558.8750 1403118 Cys-Leu-Cys-Tyr 177587.5156 152184.2344 172878.9844 162628.3438 160976.1563 154980.1094 155134.4375 148608.2813 156085.5938 144377.5000 165662.4531 166790.9375 156666.3438 172604.6094 215138.5781 182535.0469 144856.3281 164885.0625 177328.4375 189308.2188 170338.2344 162637.0469 155731.9063 165763.6875 160699.0781 156731.6875 202650.4531 169486.3281 164412.7031 173573.0469 184936.5313 148297.3125 144133.2031 145674.1719 186948.6563 188063.1875 Cys-Phe-Gly-Gly 418740.5625 567286.3750 792191.9375 799503.3125 441058.7813 529221.3125 688128.3750 819593.9375 403823.3438 296961.2813 641619.3750 618447.7500 507791.7188 652941.0625 582844.3750 705733 484028.1250 597535.8750 621004.6875 818826.4375 506366 617778.8125 570620.5000 708502.7500 486137.2813 542916.9375 649218.3750 801129 625235.4375 642984.3750 587352.6875 769128.8750 556430.2500 698755.9375 531833.0625 530020.9375 Cytidine Cytidine 28573 29814 47241 50154 136719 133326 119506.6875 131779.7969 71356.3906 70246.9219 56918.3047 61171.8203 65838.3984 67650.4766 59329.4062 75175.8047 87473 104515 98614 111453 97239 112569 87338 109148 107869 119006 120246 148513 101877.6094 66264.8750 67919.4141 68386.4688 122126.2031 108987.0938 146166.7031 109795.6797 D-4^-Phosphopantothenate (R)-4'-Phosphopantothenic acid 111426 138189 164704 182873 163542 129583 124550.3203 151313.1563 60740.5938 59303.7539 61097.6992 57853.5469 203920.6563 200490.8906 188920.7188 253339.5625 87668 108795 69041 100281 69666 60581 62492 76422 81440 64727 78849 95701 178001.4063 158159.8906 191583.4531 187696.3750 70917.2500 71873.8438 72265.0234 75971.0938 D-Arabinonate Arabinonic acid 634281 918031 885880 919433 765829 761430 780936.8125 790516.3125 828585.3125 791959.6875 758034.5000 799886.4375 812013.6250 838743.0625 853867.9375 837333.0625 715747 824786 750982 842712 784172 750146 814724 777273 810754 692263 816009 818588 196685.4375 731256.6875 767295.3125 795757.3750 728074 865556.5625 864494.4375 684258.8750 deacetylcolchicine 286947 322425 508327 508084 334722 337567 325564.0313 309821.7813 362087.9063 264603.5313 331609.5313 477417.1250 471966.1250 570047.8750 367687.3438 512926.5000 421563 510967 459337 555845 415695 348786 328385 416203 597761 397572 390413 438031 387045.6250 407263.1563 460210.5000 402291 389732.8438 469263.4375 318716.8438 450793.6875 Decanoyl-CoA Decanoyl-CoA 224353 251478 312764 273157 236789 255168 211195.5938 212214.7969 253177.4844 277530.9375 103741.3984 166550.0313 270755.2188 248651.4375 280416.5000 292895.6250 335715 314920 309795 327769 232540 237678 262111 235706 263001 154907 236236 184788 357401.2188 308474.6875 379841.4375 286477.3125 252910.6406 221255.5938 238700.2656 64604.3906 D-Erythrose 4-phosphate Erythrose 4-phosphate 15306.4541 15478.2891 49213.0391 53671.7773 15576.9473 41656.4844 49216.1953 44726.2305 35616.5352 64308.4062 47045.2656 58889.7695 78356.1562 77571.8203 81988.0859 77692.4297 65900.9922 71416.8984 86142.9062 70368.5312 126416.3281 85209.4062 89605.0547 106053.3594 122157.9844 148756.2344 148561.7656 159344.6250 51134.7852 88483.9688 80713.8125 64269.0312 103946.3125 101649.1406 126302.7813 D-Fructose Fructose 1366182.3750 1679860.5000 2279997.5000 2261797 1654806.1250 1565776.6250 1528438.8750 1492710.1250 1995436.3750 1559372.8750 1910778.5000 1972234 1960916.6250 2486630 2222848.7500 2492634.7500 1940864 2407019.2500 1851451.1250 2317116.2500 1533732.7500 1579863.6250 1633567.8750 1588555.6250 1616947.5000 2162293 1936292.3750 2385949 1893129.6250 1576256.7500 1619692.2500 1587242.6250 1546327.7500 2335079 1659076.8750 2011932.1250 D-Fructose 1_6-bisphosphate Fructose 1,6-bisphosphate 43221 45959 130120 78887 59427 54116 74134.7344 90220.9844 65830.1016 78392.6797 64760.9844 62087.3867 72696.6484 100741.5469 180698.0469 233821.8906 114193 132804 146153 174923 96553 110092 108155 90470 130931 151488 164194 203900 596096.1250 86043.7500 163819.8750 133739.2031 90905.5234 121650.3672 126576.7969 103850.3203 D-Fructose 6-phosphate Fructose 6-phosphate 298473 365161 482911 429387 370782 399086 621627.3750 349374.2813 370498.9688 353664.6563 281888.5313 361426.9688 477296.5313 443791.4375 478322.8750 445037.1875 328820 347639 324600 347761 299456 320178 348747 352830 606485 601859 610573 701909 898738.6875 440851.0313 491092.7813 493739.5000 565571.7500 276852.1563 291570.3125 270683.8438 D-Galactonate Galactonic acid 3293992 3389709 4753917 4630120 3426290 3258975 3692451.7500 3662293 5084196 3769318.7500 3062442 3329248.5000 5663663.5000 5047434 4742159 5169791 4797566 5422029 4434581 5136751 3802042 3932239 3834608 3878179 5202446 4561077 5284180 6215114 9139245 4861761.5000 5805936.5000 5382239 4276279.5000 6153457.5000 4543750.5000 3563981.2500 D-Galacturonate Galacturonic acid 281131.5000 483322.9063 717264.0625 832751.2500 571943.6250 505518.6250 461735.9375 571117.3750 621701.9375 473417.3438 568763.7500 534936.1250 696509.6250 813058.3750 807012.9375 802944.5000 718360.0625 850406.1250 698984.5000 771216.6875 457887.1250 638775.6250 529850.6875 513215.3750 698815.1250 798949.5000 813552.7500 878295.7500 829530.5000 533302.6875 595382.8125 606953.2500 553329.8125 767019.1875 676441.1875 668554.3750 D-Gluconic acid Gluconic acid 10832093 13319617 14115974 13804584 12898528 13005991 12843554 12437909 13186077 13511418 12625353 13319249 12840863 13773808 13756462 13987126 12991048 14087843 13312163 12575273 12972779 12975163 13138433 14004367 14632165 11797808 14778219 13525485 9806797 12539738 13639636 13163483 12677923 12994179 14386504 10927443 D-Glucono-1_5-lactone Gluconolactone 3632542.7500 4021119 4593810.5000 4414719.5000 4156660.7500 4232399.5000 4249444.5000 3841472.5000 4548286 4139804.5000 4085977.7500 4440507 4026269.2500 4131571.5000 3975396.7500 4015117.2500 3917630.5000 4222481 3814658.5000 4265248 4057295.7500 4340280 4187979.5000 4303186 4241383.5000 3627022.2500 4662552 4196405 2601875.7500 3634933.7500 3799125.7500 3939503.5000 4089115.5000 3768095.7500 4639070 3328005 D-Glucosamine Glucosamine 148364.2500 157105.4844 159252.7344 191109.2500 189225.4063 196086.7031 209378.0781 194249.1406 204243.1719 189289.8906 158967.1563 222591.6094 194100.2969 204772.3906 224028 217697.8594 202759.5469 199893.5000 182733.4688 222409.2031 217508.0469 182045.5469 204343.2031 184764.1563 197947.1563 170183.7969 261229.9375 231676.6250 173203.4063 169249.7813 202671.7188 215606.5000 234324.1406 193731.8281 181731.2969 182974.3438 D-Glucose Glucose 9140422 10539666 12502645 12053868 10566394 11416628 11521742 12815332 11242362 12210541 10425831 11052260 11366466 13142389 13227810 12847660 10897135 12844908 12004484 12895423 10325170 11336293 12485668 12151487 12832002 11218593 13659716 11749096 7680313 10877037 12488507 13206664 11099091 12246406 11996905 9849483 D-Glucose 6-phosphate Glucose 6-phosphate 2072603 2553593 2903610 2804668 2314128 2496269 2297283.5000 2250551.5000 2396481.7500 2653303.5000 1906826.2500 2054345.8750 2802135.5000 2904866.5000 3203743.7500 3140669.7500 2541363 2627279 2433581 2587173 2278785 2250045 2156065 2293422 2111176 2129934 2146028 2294700 3329338.5000 2889166.2500 3054239.2500 2994588.2500 1922022.6250 2144001.5000 1964944.1250 1419424.8750 D-Glycerate Glyceric acid 64260.9180 71635.0078 102367.8516 77618.6484 59360.5547 58662.9570 59403.7422 54995.7930 71315.3203 63262.9219 69532.3672 69549.5547 69449.4688 79424.2266 78383.5547 73768.4688 61811.8555 70635.5312 62961.8047 63669.9062 58336.8086 71414.7812 68273.1016 74014.7109 64641.1797 66615.5156 75556.2031 72620.3672 50112.9766 66618.8047 71868.1016 72425.6484 56628.4297 58142.4219 71596.7891 58286.9141 Diethanolamine Diethanolamine 149037.7188 111515.2422 112082.5547 147255.5156 123270.5703 125489.7891 136618.1094 120143.5391 109594.0859 132983.7656 126096.5703 113292.9063 139329.2031 162351.7188 142733.7969 130546.8359 100323.8828 131352.2344 107491.6250 121025.8906 138583.2188 100555.7422 133232.1563 120031.7344 139502.6719 117834.0156 166393.7813 151226.1875 102023.6328 106161.2969 179266.0625 112317.6328 117936.2031 98130.4844 97829.8984 117641.9766 dihydrothymidine 5,6-Dihydrothymidine 342752 417723 604860 521002 466954 665848 511486.6563 559841.7500 84821.3750 72945.5547 82758.6562 64145.3711 486606.0625 463612.8438 415779.0625 416776.8125 114106 94279 80834 86644 125764 176855 187584 157877 88728 88717 104527 386931.4688 458752.3750 386398.1563 519742.0313 168964.6094 95822.8125 69723.6719 56444.0898 D-Mannitol 1-phosphate Mannitol 1-phosphate 1602775 1864272 2949460 2973651 2051816 2033642 1953389.1250 2269148.2500 2258668.2500 2066274.8750 1760836 2083051 2438022.7500 2847931 2830487.7500 3043466.5000 3083834 3238732 2693073 3083535 2296533 2233925 2239752 2372160 2702063 2488843 2867732 2997292 2928663.5000 2133803 2606246.5000 2761012.5000 2437230.7500 2639547 2528913.5000 1915594.5000 D-Mannonate Mannonic acid 3293992 4685386.5000 5853059 6481105.5000 5628127 4870736.5000 5132700 4787368.5000 5084196 5174957.5000 4970639.5000 5195099 4422753.5000 6246223 6560861.5000 5560183.5000 5445819.5000 6802546.5000 5551652 5725583 4739482.5000 5629710.5000 5378672 5198308 5714770.5000 6328479.5000 6531150 6215113.5000 5138325 4861761.5000 5344405.5000 5382239 5230629 6153457.5000 6025337 5066478 D-myo-Inositol 1_2-cyclic phosphate Inositol cyclic phosphate 437175 439301.5313 444601.3750 403227.1250 408889.9688 393110.1563 381733.1875 455285.9688 388255.7500 435097.8125 332504.7813 440513.0313 484232.2500 392064.2188 465259.9063 527333.3750 474058.9688 462529.1563 388136.1563 518219.0313 549607.1250 488533.8750 551712.9375 429106.0625 533786.3125 420351.5625 523836.7188 423428.8438 426302.9688 522146.4063 431041.8438 434120.1563 536668.1875 396499.2500 448268.7813 328807.0313 Docosanoic acid Behenic acid 63855.4453 92145.7266 87968.4375 119840.3203 96883.3047 83495.1719 99734.7188 85240.6562 91361.4375 90920.9219 108751.5156 88873.4453 64404.5430 102046.1094 84641.2734 68086.3281 127253.2734 94842.7891 93298.6484 89508.4453 103691.3516 94520.8438 102851.3906 99199.3438 98340.7812 95362.9141 91259.1484 79682.4688 56612.7148 80689.7656 86665.5469 75739.4297 111883.4297 103688.8750 110110.3281 94907.1484 Dodecanedioic acid Dodecanedioic acid 69087 92836 93167 73112 90842 69902 88198.9453 69831.3125 88772.0859 100636.6094 84721.8516 77154.2500 70766.2266 78979.8672 76254.0547 74349.3750 97515 70024 89228 82763 89808 84580 87959 97364 88929 74327 73046 74617 95961.3047 77083.3203 63021.0391 102629.5469 69384.6406 69775.5391 69830.3125 78449.9922 Dodecanoic acid Lauric acid 643767 679620 485627 453042 467315 692367 628210.4375 465446.3750 483991.9375 460763.6563 814221.0625 530839.5625 547967.6875 478399.0938 518639.1563 416419.0938 448078 450877 497005 414626 745385 862172 884749 936967 510167 622648 554956 437954 446121 681600.3125 421968.5938 497976.2813 527155.9375 582643.2500 506189.6875 602127.9375 D-Ribose Ribose 438867.5938 458923.8438 480285.5938 461928.6563 470554.6875 482116.2813 457534.7500 401238.9063 576722.0625 460803.8750 466826.6875 484687.1875 422148.5313 429081.1563 401839.2188 285164.4063 425101.2813 460259.7188 403486.5313 421894.8438 451812.3438 507974.2813 462075.8750 487170.5000 446975.7500 394890.8125 484820.3438 433311.0938 156421.1094 394688.0938 412072 421554.3750 472179.0938 388950.2500 499396.4375 389052.7188 D-Ribose 5-phosphate Ribose 5-phosphate 978032.2500 762858 895508 902843.5625 862234.6250 887445.5000 913475.1250 880936.7500 754847.8125 897354.9375 712548.8125 774611.5000 880004.1875 838293.4375 886845.9375 830883.1250 989422 937068.5625 940876.3125 950240.6250 1069226.8750 786866.4375 901626.3125 899961.1250 1135107.8750 823663.3125 939279.9375 786356.7500 770980.3125 821279.3750 1026431.2500 1038170.5630 1063710 803775.5625 1013295.3130 615441.4375 D-Sedoheptulose 7-phosphate D-Sedoheptulose 7-phosphate 2268592.2500 2945431.5000 2934217.7500 3115002 2292328 2398510.7500 2487772.2500 2375437.2500 1859680.1250 1909595.6250 1565529.1250 1976425.7500 3234165 3312530.2500 3303437.2500 3110556.2500 1157316.7500 1205479.2500 1145783.8750 1174827.3750 1011774 823588 970836.9375 987663.1875 776032.1250 885063.3125 695332.1250 824229 2533237.5000 3017744 3077935.2500 3214011 804373.1250 1093989.8750 779337.8750 620097.1875 Ectoine Ectoine 180986.7188 255481.3125 336719.5625 314868.1563 165445.0781 263087.7188 263317.1563 312341.8750 152005.5938 218763.9688 215835.9531 247883.9844 143392.0469 277484.3125 217560.9531 163286.8125 200227.4219 181204.3125 212361.2969 254970.7344 226818.6563 269976.8125 238623.4063 281568.8438 194026.6719 148798.0938 216622.4844 227565.9844 50386.0547 154768.1719 175948.8594 195886.7031 178569.5469 193438.4063 278961.5000 211574.2031 Elaidiccarnitine CAR 18:1(9E) 2179616 3630744 3721973 3791877 3120933 3016968 3050735.2500 3317879.2500 3468936.5000 3314811.2500 3071850.5000 3135816.7500 2829778.5000 3370246.5000 3730693.7500 3436270.7500 3331785 3580432 3709663 4099606 3311305 3684827 3720045 4293125 3520214 3018726 3904573 3800674 2540806 2748764.5000 3394853.2500 3405260.2500 3704750.2500 3158830.5000 4123983.5000 3335559.5000 Ergothioneine Ergothioneine 3846652.5000 3827052 8875714 5631989 5083320.5000 5429655 2630747.5000 2183685 11843315 11282841 2410968.7500 1953983.2500 9656643 9335994 10002045 12896045 11432160 11451354 5824795.5000 7178293.5000 6610478 3888174.2500 4928892 3579130.2500 11232655 4220055.5000 5691573 4499487 30322608 8908158 13593328 11763160 8400077 4838970 8583608 208640.0469 Erythronicacid Erythronic acid 735758.6250 965129 1191102.1250 1369295.3750 899352.1875 903835.4375 951094.5000 936963.8750 963218.6250 1049477.6250 912057.3125 1029159.7500 987634.6875 1191930.5000 1218281.1250 1215475.7500 1070649.2500 1256701.5000 1166682.7500 1295281.3750 1013380.1880 1089418.3750 1182883.8750 1152980.6250 1180131.7500 1001849.3750 1225494.1250 1314195.7500 774544.4375 823657.3125 1078083.2500 1188382.7500 1009717.6880 1244995.5000 1201752.3750 926858.4375 Ethanolamine phosphate Phosphoethanolamine 246441.8125 290092.7813 341219.3438 342889.0313 181906.8281 156265.0469 196278.5625 172748.2031 304143.9063 306245.5625 243702.0781 283104.7188 300387.9063 291788.8438 266544.5938 289973.5938 151780.2969 180757.7188 187380.7969 188900.3750 177516.8594 161132.3594 160121.1563 167192.6250 206941.9375 127114.0938 222503.9844 167821.6094 229819.4844 262473.1875 257346.7500 295054.5938 179480 145380.7344 189922.7188 147954.3281 Ethyl 3-oxobutanoate Ethyl 3-oxobutanoate 381869.9688 414252.3125 456248.5000 507543.9688 511907.2188 426093.7188 401838.9375 449886.7188 466739.8750 453793.7813 417107.6875 463078.5000 545037.1875 546839.5625 494406.8438 491889.7188 388522.7813 496964.0938 445926.0313 452628.4063 432161.2188 429484.5313 453775.5000 379481.8125 411914.8438 450008.2188 394211.5625 403530.8438 725850.3125 424696.8750 524552.1875 554007.5625 385575.7188 429124.8438 433101.5000 422536.8438 FA (18:1) Octadecenoic acid 259935.7031 211011.5000 230306.4375 299458.3125 273818.5000 238514.0625 267409 279048.3750 227576.0469 308992.5313 266173.1250 295091.5000 264689.6875 264397.1250 290624.2188 446532.4063 241901.5938 229151.8594 267737.4375 352182.4063 237666.0781 276088.8750 288493.4063 253915.1563 247187.2969 318366.7188 288004.7813 310702.5000 278384.8750 354498.1563 360964.1250 284866.1563 297394 225969.5000 232336.6250 274536.7500 [FA (18:1)] 9R_10S-epoxy-12Z-octadecenoic acid 9R,10S-EpOME 34542.1875 43941.3125 21626.3438 22231.5254 37181.5039 35615.4922 47852.1250 37500.3672 62725.3906 48020.3477 39690.2109 21003.2891 20757.7422 49863.8750 42896.6289 43729.5586 19020.0430 28984.1777 26394.4473 45191.0469 40105.7266 43663.2383 41378.2812 42798.7852 21439.8594 55368.2617 51946.9531 52421.9648 35293.5938 24308.6230 38629.1055 41417.5195 19637.8027 23848.6973 43782.8633 36417.3945 [FA (5:2)] 2_4-pentadienoic acid beta-Vinyl acrylic acid 203994.4219 290303.9688 284294.5000 273538.7500 248129.8438 253173.1094 240925.8281 239104.9375 273558.0625 233844.4531 263687.3750 249415.1719 226869.2031 275228.4375 253280.9531 251638.4063 239348.8906 280026.6563 245724.4531 297355.9688 256057.6563 263985.8750 267943.7500 331540.5625 265332.3750 256669.8438 282003.1563 288034.9688 225359.8906 279581.1875 245810.2500 262903.1250 278201.3438 240503.5938 261520.2813 247273.7344 FA dimethyl(16:0) 13S-HpODE 6703154 7218619 10099461 10415301 7535842 9488536 7252146 7052863.5000 13544748 13726321 20303732 12491716 9743294 11163488 9604843 10756831 15255587 13419221 12313913 14335985 12807966 14457130 14564633 13270426 15845331 13660499 14647163 15067778 7499867 12017835 7682629 6866746 14115168 15383198 14941498 14999913 Fagomine Fagomine 232487 219564 255970 260099 202099 244259 254120.8750 199457.1250 258792.0625 218108.7813 258030.6563 256250.9844 233512.2344 219781.2500 222156.2813 214942.6250 253855 256422 242362 264006 235478 251488 252047 263234 269964 215216 266388 291974 160860.0625 207956.8750 237865.6250 220563.3750 204214.6563 264537.7813 243871.8125 213947.1875 FA methyl(14:0) 279931 393019 452433 474214 291763 368615 291087.6875 373076.2500 524353.0625 544102.5000 633630.3125 459554.2500 440943.5625 512439.0313 443876.7813 510368.1250 534204 564416 486377 557213 421629 507166 465230 421963 492112 577056 696654 629844 415382.4375 362266.1250 310343.6875 293354.0313 440868.0938 647916.4375 460768.3125 665568.0625 FA methyl(15:0) tridecanedioic acid Tridecanedioic acid 3056452 1022465.8130 1392442.1250 1990238.3750 3148590.2500 1636989.8750 1256676.1250 830179.3750 1019555.5630 461977.4063 771267.3750 741805.3125 164748.2500 1609369.3750 2152740.5000 488019.6563 16549.0430 1580512.2500 2320704.7500 105944.9375 2666304.7500 672989.2500 2521402.7500 1726216.5000 1053058.2500 1197330.3750 1251226.5000 1702776.2500 148796.5000 104038.1797 1070128 141583.5000 63478.2461 787315.3750 51712.1133 201804.7969 FA methyl(18:0) 76354 88621 127271 100537 80730 76671 69741.4531 72982.0156 164285.1406 153593.8125 180619.1406 147769.2656 57558.3555 95153.8906 112015.3438 95069.5938 173481 165802 138823 181246 187299 170039 166255 143151 145572 151621 175227 146800 87093.9688 85896.2578 81411.8281 82076.2500 171548.5625 206682.6875 149846.1250 171558.2500 FA oxo(8:0) oxo-octanoic acid 81121.1484 65973.7578 58880.6055 61446.6641 62344.4922 65060.9062 77980.4062 66598.7500 70914.1172 90029.1641 70619.0781 83104.2656 68130.1875 54025.0547 75382.8438 62990 76472.7422 70949.6875 76274.2812 74481.0859 85212.8516 87027.2500 86009.2344 115100.2188 79584.2109 64621.1562 74631.3750 75782.1797 70589.1719 57714.0039 75109.1875 73925.3047 68077.5938 62239.5039 98888.4688 71644.0547 [FA oxo_amino(6:0)] 3-oxo-5S-amino-hexanoic acid (S)-5-Amino-3-oxohexanoate 686505 949306 822113 849505 693036 784217 815188.1250 782257.3125 852138.6875 949388.1875 804329.3750 827998.6250 813109.3750 970655.4375 1012051.5000 836436.4375 811510 845384 784230 855141 728105 966293 870983 933945 867067 726506 907014 869823 593777.3750 790513.6875 751437.1875 844839 871579.9375 758440.4375 862734.8125 781228.8125 [FA trimethyl(13:0)] 4_8_12-trimethyl-tridecanoic acid 6834623 5517154.5000 8369200.5000 7308701.5000 5128925.5000 6644252 6400651 5193581.5000 9264973 8846627 16419403 9503139 9280323 8980748 7294879 8038068 9412502 10086139 8825669 11070433 9121726 8689470 10666128 10476655 11060346 10742750 9672378 10616354 7058863.5000 11596276 5671248 6307839.5000 9971133 14647046 9100848 11737770 flaviolin Flaviolin 55873.3789 83160.3281 78576.3906 56472.3125 64467.8750 80166.9375 72696.4766 66449.5078 76787.0703 59850.6914 111745.1875 73064.5078 62404.8359 81340.0312 84721.2578 88261.0938 58348.2227 86833.6250 69905.1250 59634.8477 69961.8594 78985.4453 83828.3359 54011.6250 55282.7812 66756.1016 85265.8359 46801.1445 45126.9805 76430.0938 58491.2500 62495.2891 57294.4883 79568.2500 78127.1250 53436.5352 gamma-Glutamyl-Se-methylselenocysteine gamma-Glutamyl-Se-methylselenocysteine 745445.5000 1011839.7500 914534.5000 971088.1250 785644.3750 913734.0625 992393.1875 740045.7500 627290.9375 622475.4375 566492 719920.8750 822782.3125 861076.3750 833800.1875 754078.5000 346355.1250 383556.7500 340869 352969.7813 376524.3125 305544.3438 302686.4375 366468.4688 267359.6563 265340.3125 235848.5781 309884.8438 416404.6563 960405.5625 869233.7500 1002728.7500 311798.2813 321663.5625 267739.7813 224055.4844 gamma-L-Glutamyl-L-cysteine gamma-Glutamylcysteine 105026.2422 107607.5313 158765.5781 149812.3125 167221.7500 157075.2656 120663 158099.5156 153124.7344 139472.2656 79047.6953 85444.0156 162818.8438 134845.5156 134853.2344 157341.6719 279967.0938 314880.4375 249521.5156 231412.5000 196396.2969 192908.2813 232623.7969 210111.7500 286310.7500 195613.5156 271047.2188 224739.5000 154968.5469 120309.4063 155579.9375 175537.8594 203601.2969 171951.4375 239727.6563 132306.9531 gamma-L-Glutamyl-L-cysteinyl-beta-alanine Homoglutathione 70366.4219 96251.7656 145494.7188 127878.9297 97692.5156 94458.7266 101157.6719 135250.4063 101805.7422 112913.7031 68545.1250 95887.6484 132069.9063 134951.0938 142295.6094 150921.9219 160054.2969 145170.1250 129146.4766 148529.2500 80272.7031 81223.7891 82972.3672 81043.5547 135228.8281 101825.8438 149566.6250 118707.7500 88208.5000 129495.0625 157464.8750 146205.1563 121035 120314.9219 125381.0156 89740.3672 GDP-3_6-dideoxy-D-galactose GDP-3,6-dideoxy-D-galactose 112373.0469 264140.4063 501438.8750 924939.4375 123890.8203 231265.5156 345659.1250 346111.2813 121804.4063 136574.7656 264600.9063 430146.5625 160869.4531 394998.5938 415120.1250 413258.1563 167127.6250 329207.7500 299461.4063 428523.9063 225537.9844 445974.0313 426230.2500 661784.8125 208536.1563 156586.2344 421795.0938 704686.1875 108995.4688 169993.4063 475261.5625 443637.8750 108024.3984 518052.5313 231453.1094 418730.9688 GDP-L-fucose GDP-L-fucose 33578.8672 35154.9375 62483.7109 56460.3516 35164.3555 42763.6875 36595.4766 56251.5508 44991.8398 58013.7148 41172.9336 36899.8086 59766.5469 73647.1406 78575.8203 88672.8672 62151.1797 70466.8359 59779.8633 76030.3125 48939.0508 49334.6992 63044.0586 48678.4883 69057.3906 73188.9609 71953.4375 76804.9688 126341.9375 54370.9219 66755.8125 72104.0078 53878.3594 68895.8516 55195.7109 41845.7930 GDP-mannose GDP-mannose 96429.3828 83401.7891 187853.0313 167087.5000 91863.7500 95594.9609 123935.6875 135958.0469 120633.5781 126556.7656 108368.5703 89773.8516 153913.8281 195197.1406 192779.0156 265446.0938 165771.7813 175327.1406 153734.5938 191464.3281 132845.5781 121938.0313 155983.0313 121704.7969 172249.2500 164417.5625 175507.0313 210976.0781 324579.2188 131207.6094 194901.5625 193901.4688 141110.3125 156446.0938 143414.6875 105481.1875 Gibberellin A20 Gibberellin A20 194250.2813 170308.4063 152206.1563 208713.3125 202243.1094 157297.6563 183596.3281 224123.0781 163082.9844 166288.8906 250889.1094 226614 176452.9688 218887.1094 226245.6094 161882.0938 244107.9219 229001.0313 169800.9844 164078.9375 229005.4375 204924.0625 230030.5313 174027.6563 190246.3594 218746.1094 148866.1406 252960.2656 111757.4375 138734.0469 147017.1719 203513.3438 200366.2031 190186.5938 213857.0781 185584.5000 Gln-Leu-Lys-Tyr 539095.6250 514925.4375 570159.1875 509280.5313 515641.2500 543210.0625 527188.8125 574688.3750 538902 435928.3125 494251.6563 576246.7500 528400.3125 561267.6250 554781.7500 560308.1875 574410.1875 556710.6250 564076.5000 567954.3125 550372.3125 528242.3750 547428.1875 522459.0625 543424.6875 509707.2188 551250 556230.1875 478410.3750 507339.8125 557980 519442.8438 512445.5000 492508.3750 549228.4375 558608.5625 Glu-Ala-Ser Glu-Ala-Ser 46229.3359 80182.7578 87953.0703 95864.4141 81165.4375 80021.7656 55351.2969 61507.3672 58439.3398 58909.5273 64611.5117 72625.6250 84332.0078 100672.0078 85695.5391 89397.5156 80278.5312 85020.2109 76950.3828 70233.5781 81453.6094 73018.5156 60560.9531 77941.7734 81010.4219 66408.1250 80750.7969 82957.5781 79023.8750 80689.7656 84821.7344 95899.5156 76992.4453 72104.6484 78938.1484 59679.9219 Glu-Cys-Cys Glu-Cys-Cys 58004 186990 171661 28213 34308.8320 68087.6875 26294.6582 53974.2305 79304.0703 128860.0078 235686.5156 200422.5625 204906.0938 108393 160343 96385 184374 32082 37435 147886 60817 203010 113349.5703 33931.6562 90097.8438 40880.1055 176944.3438 32746.8047 137283.0938 Glu-Glu-Pro Glu-Glu-Pro 63073 60938 94563 98075 66297 67102 80200.7500 72179.2500 133370.2656 128171.1094 137797.6875 117141.4844 123471.2109 101046.2891 115661.1797 128624.1719 Glu-Met-Ser Glu-Met-Ser 167055.0625 212797.1875 208015.0156 238563.5469 176219.7344 202762.8594 185116.6094 176416.2188 192700.0938 203000.6406 145856.7969 134181.7656 213909.7969 199909.6406 221701.7344 220855.3281 221753.3125 229566.6406 220843.5313 233431.0156 208243.8281 160132.7656 193427.5625 206073.2188 198059.6875 170028.2344 190696.7031 159208.0156 227147.3125 197116.4063 257886.5938 233649.0313 227093.9531 186607.8594 175322.9688 89776.2812 Glutathione Glutathione 47269684 55610956 74639496 71768232 55044116 56599068 47213864 54384992 65134972 58223804 52858568 52765336 76778632 73497272 72808872 80837152 76162432 85201248 74848664 79558832 56274852 55397992 57081992 55821820 62290512 70288696 59316692 75417216 83319600 60354120 66503288 65797012 61681524 73380416 60393224 41500288 Glutathione disulfide Oxidized glutathione 6327011.5000 7394670 10649986 12016173 8243371 8685930 10944188 12741391 9221360 8919026 11725209 13790990 10306197 12409719 13796148 13329600 8143354.5000 9110660 10746239 12410140 13200809 16512846 15901809 15332429 14672421 15964260 18326290 18718646 13961962 8211527.5000 11375218 12224653 12572948 15867646 14389918 21362952 Glu-Thr Glu-Thr 555075.5000 641176.1875 803045.9375 751877.7500 467646.3438 390544.8125 420200.7813 489604.3125 419445.7188 388004.5313 345133.8750 326060.8125 772403.5000 808791.6875 805383.6875 711184.5625 410546.9688 513358.5625 459527.2813 476142.4375 447344.0313 316342.1250 363123.0625 452153.8125 504233.3750 446348 365146.1875 498169.9688 632538.6250 702691.6250 674096.7500 667217.9375 457693.0938 494799.9688 379233.5000 365585.7813 Glycerone phosphate Dihydroxyacetone phosphate 138759.5938 117554.5625 231929.5938 222097.3594 125713.4141 95161.4062 131797.7813 113419.5078 290115.3438 182423.8438 209779.2031 216183.3906 138670.4844 184761.0313 172231.8750 256914.3594 787603.7500 827878.6875 707586.9375 850852 499564.5625 463767.3125 501647.4063 487632.5000 850561.8750 635771.3750 860198 948925.1250 111012.8047 117190.4375 123210.2109 134770.8438 667033.9375 598205.2500 582758.8750 399962.8750 Glycerophosphoglycerol sn-Glycero-3-phosphoglycerol 271366.6875 321163.7188 422690.5938 441245.8750 343983.0938 339645.1875 419375.5313 402412.6875 316299.1563 325629.5313 305490.3438 353920.3750 415276.0313 445806.3125 501099.3438 467537.9375 348188.2500 410270.5938 362212.2500 440120.8125 290538.4688 312959.4688 319415.6563 349143.0313 419238.7500 355724.5313 456836.5000 410338.0938 439610.1250 388508.7500 536439.1875 478918.8125 324838.2188 363992.9375 360562.1563 350930.9375 Glycylproline Gly-Pro 21508 20568 23298 297777 421047 382711.6563 343368.7500 19211.8262 20788.1152 25193.0879 16232 Guanidinoacetate Guanidoacetic acid 130200.4141 150732.9063 168834.2969 157470.0625 150935.8594 148042.3906 138148.1250 128262.6875 188566.3750 176010.9375 121927.8984 138086.4531 140711.2188 155910.8438 153491.5938 147410.8281 148054.5625 163520.0469 192932.1719 150900.0313 150981.1563 196103.0938 174818.4219 148925.3750 161533.9531 98499.8359 184339.2188 162938.8594 115030.3359 154186.4531 157293.1563 212975.2344 173212.6406 184234.1563 152855.8438 176630.2031 Gyromitrin Gyromitrin 1125108 1417229 1816831 2244494 1406345 1342011 1250361.7500 1446454 1540793.7500 1273394.7500 1741228.2500 1730190.6250 1612039.6250 2289632.2500 2093880 2273431.5000 1608424 2042781 1647843 1943959 1190343 1274205 1257952 1373412 1583457 1661555 1332495 1814373 1718053.1250 1463739.3750 1509812.1250 1676287.5000 1384930.2500 2028575.8750 1532943.8750 1601340.1250 Heptadecanoylcarnitine CAR 17:0 598123.0625 851195.6875 789773.0625 800541.5625 740264.3125 735163.5000 819839.5625 663341.3750 844891.7500 1084815.5000 832447.3750 727153.7500 625734.0625 754282 563630.5000 600557.3750 737421.1250 706293.1250 647123 667436 819767.3125 830075.9375 909134.8750 810270.4375 809436.6875 636729.3125 807465.6250 714469.8125 522495.7500 656354.5000 686142.5625 759654.7500 810718.5000 676537.8125 816961.9375 528961.8750 Hercynine Hercynine 12705864 15440512 10733621 13483216 13595807 14836521 13948139 12514707 10829145 13586833 13351235 16679534 7382138.5000 6411735 7754488 8646674 8859457 10174829 10736033 13573259 11000977 9764962 10993747 13921940 7610829 6370428 11423167 10713717 1906394.3750 9997590 9458525 11003970 11008415 7396088 15158185 9474806 Hippurate Hippuric acid 339479.5938 455624.1250 376734.4688 376681.2500 312780.3125 317799.2188 328469.6563 418310.4063 416106.8438 358374.6563 275407.3750 423234.2813 371998.1875 398519.1563 409474.0313 491989.9063 456226.1875 369687.4375 306920.9063 357641.1563 251890.3125 356593.8750 234407.4063 325721.3750 336243.0938 441463.8750 331692.2188 420436.6250 453449.3125 370876 384622.5938 328349.4063 340481.2188 450741.8438 330178.0938 314761.3750 Hydantoin-5-propionate Hydantoin-5-propionic acid 152256.7031 165569.7344 177148.9688 195646.2813 120325.3750 122216.7188 114817.8281 141551.5156 138384.7969 125307.9063 119237.3281 130111.9453 176489.8906 193933.2188 177854.7500 189222.4531 132647.7031 137513.5000 139029.3125 139491.2344 124719.7656 117503.0781 152690.2656 123168.1016 133155.4844 109887.9531 143840.1563 148830.3750 162866.6875 162687.5156 177503.4531 181273.3750 119171.3516 138979.4375 136763.6406 118276.1406 Hydroxybutyrylcarnitine CAR 4:0;OH 316717 358312 436682 424229 379794 354694 416790 471309.2188 468227.4375 397960.6250 340601.8750 365640.6875 489812.5000 380556.0938 372840.3125 365554.5000 383443 357552 368207 361503 396476 359885 339406 438198 437049 326033 405675 379086 318565.1875 349694.2500 415903.3438 345305.2188 461670.5313 401917.4375 429768.6875 341049.5938 Hypaphorine Lenticin 11647316 13427540 14658358 14386298 13116743 15465729 12431561 12609141 13279914 13662166 11792194 14929875 15338702 15783162 18534600 12960970 12887628 14197208 12125699 14709322 12441158 13401488 13712097 13461877 13829976 11728394 14105085 18973714 12427288 12979919 13427497 14145643 14171603 14748223 14667734 11706977 Hypoxanthine Hypoxanthine 47254792 81965224 97007056 91088480 81308120 92557792 66781980 73702480 86536048 69746936 81389392 80566016 97294560 102742008 103075064 91762560 86031048 105435272 92193888 96990776 98920624 93832720 97137048 93774144 94349648 89716248 93263560 116566200 115323816 73559600 115080456 98769120 85139424 112926000 107918656 89911608 Ile-Ala Ile-Ala 1525877.8750 1766037.3750 1825331.6250 1760683.2500 1766275.5000 2111117 1669760.6250 1562855.7500 1762434.3750 1920099.1250 1506223.7500 1757871.8750 1553970.7500 1539193.7500 1639450.1250 1641760.6250 1471449.7500 1890971.8750 1625490.3750 1569093.8750 1767803.7500 1657097.7500 1750060.3750 1926035.8750 1809833.2500 1436220.3750 1653211.5000 1669249.3750 1095660.1250 1458205.5000 1749189.3750 1581571.8750 1626931.8750 1642809.2500 1837739.1250 1291654.5000 Ile-Cys-Phe Ile-Cys-Phe 76838.1641 108282.3516 160016.6563 142824.8281 109553.8828 113171.8281 112057.3672 122795.1641 74518.3672 75090.5234 111826.9766 120835.1875 133285.2969 161499.8750 149850.6250 122842.9688 121381.8047 105143.2031 119625.7344 149852.7344 78036.1641 85916.3047 90769.2266 98224.4219 108235.6797 114425.8672 131438.2500 162800.1719 99704.2812 136487.2344 113255.4922 122906.6797 90372.9375 139968.7813 103131.0938 111052.0625 Ile-Lys-Pro Ile-Lys-Pro 1769345 2269499 2794759 2818728 2281532 2615543 2485826.2500 2434617 2282192.5000 2460461.2500 2075547.8750 2554863.2500 2187222.7500 2457599.7500 2545283.2500 2710040.7500 2556747 2576995 2310912 2580145 2409813 2509502 2350983 2398645 2533723 1975962 2560773 2163392 1893153.6250 2217932.5000 2371363.2500 2726859.2500 2538981.7500 2386549 2664142 2088396 IMP IMP 5703215.5000 5821359 6476414.5000 6666901 5780393.5000 5972676 6264196.5000 5518067.5000 6079140 6038730 5303018.5000 5194965 6270285.5000 6264984.5000 6299066 6206020.5000 5860759.5000 5718001 5707259 5186951.5000 5446180.5000 5093876.5000 5317148 5029715 5775770 4544640.5000 5597366 5333279 5889232 5547301 6509347 5750059 5538078.5000 5001628 5226429.5000 3709315.2500 Indole-3-acetamide 1H-Indole-3-acetamide 455170.0938 640598.0625 714486.4375 798136.6875 386495.5000 339530.5625 854975.8125 844353.2500 214147.3281 204281.8438 793143.1250 1046769.6880 564686.0625 800380.7500 814447.6875 533494.0625 241812.9063 280085.3125 581595.5000 826360 528375.6875 787946.3750 619266.5625 753381.3125 489739.1250 831534.3750 699306.1875 986719.8750 209741.2188 186418.4531 208648.6719 322141.9063 508930.3125 1037548.0630 538834.1250 2191907 Indoleacrylicacid Indoleacrylic acid 1049848 1050626 1064862 1054283 1138505 1174751 1140294 1056812.3750 1118102.2500 1303760.6250 1015966.8130 1033748.4380 984862.0625 1062393.7500 1041655.1250 980804 1073698 1017096 1004072 950935 1247321 1178041 1195579 1111906 1216479 952486 1142924 908090 907906.4375 1107029.2500 1121555.3750 1151725.2500 1158451.5000 1031632.5630 1255932.1250 745557.1250 Inosine Inosine 332172.0625 515925.5313 639790.1875 708736.1250 585895.6875 581921.3750 408359.9063 484343.4688 533947.8125 426613.1875 565780.4375 598986.5000 641641.8750 664024.1875 651779.5625 650780.8125 714307.1250 838392.1875 781460.5625 892087.1250 599491.1875 598589.8125 617924.5625 652940.6250 632462.3750 760383.1250 657836.1250 815450 612674.5000 410395.9375 547445.6875 533728.6875 601601.1250 789721.3750 694098 735161.6875 Kievitone hydrate Kievitone hydrate 509501.2813 954699.6250 1041350.6250 1089055.8750 908130.1875 991669.2500 771001.3750 871109.1250 1082055.5000 807116.8125 1037953.9380 1135831.5000 1235025.3750 1247554.5000 1274668.6250 1409978.1250 1136311.1250 1291251 1109074.1250 1255718.6250 917873.6250 1092197.6250 1019192.3130 901264.3125 1059039.3750 1130682.2500 1096549.8750 1391041.6250 1579967.5000 781513.8750 1124550 1135076.5000 869859.8750 1233220.8750 1223098.3750 1140188.6250 L-Alanine Alanine 3028134 4236107 4490866 4369728 3258297 3360612 3947864.7500 3578624 3617983 3128139.2500 2991353.7500 3449230.5000 4292473 4100142.7500 4478444.5000 4570778.5000 2975743 3123208 2858643 3147539 3373210 3237190 2929737 3101083 3154385 2687736 3684529 3569344 4086086.7500 4025971.2500 4191102.2500 4216759.5000 3090906 3272359.2500 3174724.2500 3213837 L-Arginine Arginine 17512482 22360506 33446220 40873608 19493292 18811244 23624618 25235200 27784660 20699788 24431492 26920418 37068540 40732436 40516488 43371160 34907060 35401036 29441996 43161992 20128056 20204758 17979292 17165872 24995678 29928556 28980848 42096608 37696844 24213560 28975694 29882242 20969060 34830216 21883904 35190992 L-Asparagine Asparagine 12715260 15314667 19652410 20564904 16150088 17587188 16052080 15424645 20099748 13100004 14721230 16171000 18340238 21125528 18876038 20433614 19264146 19383934 17614096 19341808 15108403 14572922 15975734 15047595 18864780 18347242 18431894 20660518 18447052 15682398 17475228 17044414 16961188 18495984 16732530 17508666 L-Aspartate Aspartic acid 10979716 17374992 26048692 30616160 20699260 18943832 18163242 22593744 21605388 17166690 20059852 23664720 24356412 32021238 28306038 33627344 24870264 30947674 24020412 31095538 17124194 16811204 17229444 16619581 21733006 27615842 21777872 34576664 26259560 16953050 20880262 20446918 17628094 29254032 20192664 27131876 L-beta-aspartyl-L-alanine beta-Aspartylalanine 123915 155392 166517 160894 160460 164864 153160.0781 133907.8594 149378.4375 155561.6094 131899.1250 135472.1719 161228.7344 135235.1406 143321.7031 147621.8438 132951 157903 142131 167654 169351 160343 159639 138627 161398 107400 162980 137838 102628.0859 143377.5625 179907.5938 156008.3594 165632.5781 128926.2500 165066.7344 99899.6250 L-beta-aspartyl-L-asparticacid 146248 159467 236220 232324 182237 194606 204962.1719 202114.3125 176467.4375 163884.5625 124189.0469 131872.6563 181898.9375 188682.3281 213565.1094 214789.4219 185101 177501 146610 188521 149403 145111 160501 143541 182603 147738 161092 155520 192094.9063 158656.9063 216195.7031 193813.4531 160697.8281 142443.2813 144890.2188 119675.3281 L-beta-aspartyl-L-glutamicacid 272412 372880 479362 486642 232015 198437 219672.4375 231819.5625 151672.6250 135676.2813 109001.3750 116421.6875 453978.4375 437297.7188 412689.7500 470053.3438 161555 233132 143869 169136 166581 176000 158235 181777 162205 169548 159144 192825 325445.4688 370504.7188 377528.8438 395786.3438 180752.2813 207668.4688 166931.9688 158938.6406 L-beta-aspartyl-L-leucine 152963.6250 158050.1875 177134.6719 200606.3750 150025.2031 155994.5625 165726.1563 172078.6719 136225.1563 140075.3750 131513.2813 158882.1094 182474.4063 205201.7031 207088.9219 239579.8438 197275.3438 192316.6563 155549.0781 186054.3125 126493.6484 149912.0625 146763.7813 125901.3125 165587.8594 178059.8438 158048.2813 199738.8594 178111.6094 196827.9688 209142.4531 193502.1875 158627.6094 165667.0781 205137.6563 128809.9766 L-beta-aspartyl-L-serine 95173.9062 94497.4062 99737.2578 109240.5547 106843.3984 95742.6094 117173.7500 104447.3594 99159.2656 99177.1016 90787.7344 84867.6719 115358.6094 106282.2578 88472.1562 129436.2266 98477.0391 125054.6328 98060.6719 114833.1172 90865.3359 95847.6953 94582.3203 113022.0469 110849.7813 86089.1328 116977.2969 102154.2422 101577.1016 100378.3125 129873.1172 125707.9688 120309.5703 100404.3672 99477.7812 91671.8125 L-beta-aspartyl-L-threonine 93068 96386 97172 126424 61248 49234 53814.3906 51006.6758 51039.5820 57522.0703 33679.3828 51972.8906 106504.4219 107476.5000 90514.9375 111467.5625 74164 62645 70557 73737 57053 49748 57273 64307 71544 63509 83563 77239 108331.5000 82243.3750 110884.3594 113478.7813 68213.0625 73251.3203 77895.6641 59024.8477 L-Carnitine Carnitine 13237211 17786438 17849264 19315796 17377506 16471712 16275838 20767172 18649506 17847864 16819812 15383137 17941642 16826666 19896324 17653568 14648897 19328542 15734407 15349234 15595497 19682980 14980896 16297264 16967970 12538941 18496332 16713409 11319484 15069045 18137488 15990994 15144931 18355466 20676694 15542117 L-Citrulline Citrulline 7203900 8028756 9002124 9421802 7469108 8271026 10090055 7739348.5000 9384504 8202723.5000 8592731 8580573 7446073.5000 8756707 8518245 7024617 7972078 8510448 7785204 7880078 8710758 9204447 8393502 9785075 8656263 7102086 9635550 8119180 5016164.5000 7761908.5000 7715180.5000 8329166 8275046 7843578.5000 9263241 7385499 L-Cystine Cystine 1218568 2338075 2923827 3827555 2256081 1435600 1409107 2262167.2500 3783367.5000 1363391.5000 3485881.2500 2952168.5000 4576916.5000 4322444.5000 2952527.7500 4123203.5000 3535816 4710868 3471245 4394246 1097738 1137248 965666 878712 1921510 5283070 2371083 4573988 3154336.2500 2183749.2500 2219055.5000 1731953.1250 2008825.8750 5282626.5000 1592869.5000 6579881 L-gamma-glutamyl-L-isoleucine gamma-Glutamylisoleucine 194082.5781 235094.6406 235809.5156 278040.9375 189466.3594 207238.2344 211814.6406 222877.2500 251966.0469 203693.9375 154066.0938 146156.6406 210189.8438 204575.7500 279199.1875 216469.4375 197101.7813 246294.2500 219328.1094 189750.1094 194708.4219 182133.6406 227540.6563 195132.4219 244616.5625 180748.6563 210393.3125 181942.7813 175626.8281 289930 262603.5000 231639.9844 184257.9063 187480.5156 232786.1875 174486.2188 L-Glutamate Glutamic acid 26389122 38970448 49600156 52941000 34227708 32751860 30529902 33640688 38251544 30883216 37067748 37925508 42497576 52540820 42174960 52803304 43333388 53264888 44591528 53217624 33931176 36317424 35058612 35211376 41812496 50394416 43040228 60572040 44419132 32293986 36965292 34408228 38893032 54868468 42378948 48512900 L-Glutamate 5-semialdehyde L-Glutamic-gamma-semialdehyde 33558556 47478676 62364388 65168236 45049996 38775464 41315236 45131064 54733424 42742116 53096300 48782804 57746816 70929528 66955276 71866792 55064896 72564680 62751232 63732160 44076512 44042120 50435584 43974520 49744912 59533232 53326540 72182056 57237568 45815168 47736528 59134844 48860436 70137784 51519776 64136936 L-Glutamine Glutamine 224464336 247734144 345234816 358616320 235881664 251410528 222296736 247844448 297870368 204859152 290300288 276742560 331799936 359668192 324533184 418801792 311265408 372144960 302178432 362991648 248156560 228073440 237905696 244698656 277977504 288861504 259718384 345955616 313761120 238595984 277492544 294002688 247322944 376088256 256863424 320211744 L-Histidine Histidine 18840282 32381222 38075768 38117296 24803752 26529816 27154624 27391794 28982406 24601458 25656366 29549136 34602516 40599496 40978980 45504572 31122078 35771520 31456434 36089144 24273828 25795860 26916208 23703084 31354734 30352138 33685412 38681028 42030552 29192382 33795844 32795108 26219694 37895636 27813424 33286692 L-Homocitrulline Homocitrulline 161796.9531 213622.4063 236822.6094 204687.5938 200244 213598.3438 189125.3750 163984.0781 186861.5938 155224.0938 167923.3906 217304.1563 230375.1719 184779.7656 223611.9531 191041.9375 199643.5625 215810.0313 209404.3125 208644.7813 194284.8594 273069.0313 183971.1875 147088.2969 233940.3906 153967.4063 219572.4688 175058.3281 152901.2031 182366.2969 172385.0313 239598.3281 193365.7031 215522.3281 212198.7813 142868.6094 Linoelaidylcarnitine CAR 18:2(9E,12E) 1064582 1302792 1293733 1145784 1284053 1235083 1249316.6250 1205437.2500 1514028.1250 1567208.1250 1512571.7500 1451795.7500 1017857.0630 1182652.1250 998811.9375 1061039 1275862 1451746 1390094 1308236 1542708 1596805 1452372 1688451 1437922 1257376 1790213 1266813 932076.5625 1282705.1250 1023575.0630 1126775.1250 1303963.2500 1276384 1389388.3750 1144906.2500 L-Isoleucine Isoleucine 39607888 47811540 66301884 69926416 44079608 42960260 42396068 43940312 50321788 37783312 43414656 46289760 57679576 63085812 59384448 66303412 51155384 69747904 48201436 56847204 36893512 38956276 38946956 38210712 44736364 53349840 46280100 59250256 54914204 58485708 58437892 57277488 45953216 56915308 46004572 62128468 L-isoleucyl-L-proline Ile-Pro 892528 1039171 1273438 1108167 1020251 1071392 1058101.3750 1047088.6880 1153845.2500 1105906.7500 1022504.6250 1127104.2500 1077147.8750 1301585.2500 1139832.5000 1024461 1186304 1151023 1000027 1067088 1066692 1145174 1183993 1190856 1182335 1091180 1108693 1066382 818854.6250 1142102.8750 1095998.8750 1124297.8750 1131997.5000 1067807.6250 1138661.2500 870290.2500 L-Leucine Leucine 38428572 46182244 60188620 53935504 48861072 43932064 46615780 44526740 60955688 44411640 51463464 46510184 60403036 70837088 64755660 68523592 55613888 69747904 51580844 67320224 42346248 43255928 38946956 48661244 49200476 63895608 50434116 67124688 59622276 43938576 47655860 45847144 38925552 56915308 43915028 62128468 L-Lysine Lysine 3277965.7500 4292380 6566584.5000 7265494 4210748.5000 4311054.5000 4342651 4623174.5000 3635072 2973938.7500 3416930 3550345 5783519 6088452.5000 6136897 7249796.5000 4491829.5000 5492119 4304874.5000 5580690.5000 2666667.7500 2777446.5000 2760501 2903112.5000 3544448.2500 5076238 4277974.5000 6770935 5690572 3987774.7500 4928841 5102604.5000 3198018.5000 5013446.5000 3220433.2500 5108375.5000 L-Methionine Methionine 15925081 20924562 31461998 35042416 24427210 24280962 27262432 24380904 25414740 21888790 27938880 26756596 29181224 30701828 32767588 37901220 26696450 31854202 27536590 29708402 20855184 23136468 19504532 20964510 23481730 28966668 23283670 32742208 28924426 19768566 25029906 25673994 22751534 34171576 23265474 25122844 L-Methionine S-oxide Methionine sulfoxide 172803.5625 135741.3594 179594.8906 210635.9063 133968.8125 113376.0859 114173.1641 133432.0469 165612.8281 107566.5625 166749.3750 149902.3906 140450.1406 165456.5469 152993.4844 180986.3438 148871.7031 247568.4219 156396.5156 185697 94490.3672 118875.1328 118860.8672 120381.7266 104908.4063 185414.6406 266655.4375 252191.1250 125624.9688 153925.8750 139860.1406 112188.6172 94212.7109 197276.1563 109626 210984.2188 L-Ornithine Ornithine 6885519 7997673 9043918 11170525 7375332 8433050 9126988 9293193 8791374 8672096 7586747 7729947 10181909 10913544 10773474 10898427 9660686 9480969 8695998 9906217 8766692 9091807 7614992.5000 7798637.5000 9352063 8076119.5000 10208574 11060733 8184826.5000 9008115 9540909 10146200 8879984 9340271 8920150 7994231 L-Phenylalanine Phenylalanine 9466417 12100943 13022069 12676589 10107346 10863690 10344890 9066164 9187399 8378874 8530209 8094772 13196184 13974538 13017400 11989303 8483959 8430360 8746449 10062670 9237518 9122141 9457018 9006503 9399547 8956821 9275893 9471732 14778695 11011017 12848369 14235163 8247553 8509894 9562588 8927246 L-Pipecolate Pipecolic acid 14390175 19184740 21693002 21932230 6015344 6853473 7922564.5000 7364318.5000 1857547.8750 1557819.6250 1715502.2500 1738651.7500 14963239 18087852 16930552 17159402 2840245 3455768 3572819 3392957 2878599 3582904 3417847 3084044 3567799 3473130 3105574 3775205 13483483 14175053 14747081 15464353 3413201.5000 4448959.5000 3779427.5000 3589421.7500 L-Proline Proline 53106396 98716864 97839848 112380592 75232472 88693648 70601112 71650040 80124880 65655400 74980816 80602128 82726000 89110328 95392024 99148648 70318168 85193640 74521456 89222936 66270396 66644888 67041804 73847344 63023040 75815648 66953344 85916960 75034976 67892984 74331224 75767232 63607844 85061336 68460240 72308376 L-Serine Serine 8478094 9129117 10848052 11862779 9179333 9567319 9091395 9282987 10645022 9179804 10080148 9635089 11086725 12338376 11042618 11415936 10925716 11381297 9580220 11574999 9648325 9144346 8799222 8932372 10241988 9696694 10534854 12084198 10234111 9296905 9701746 10405502 10419524 12237479 9683881 11001546 L-Threonine Threonine 8522152 11745332 14417214 16016117 10334996 9029938 9528809 10678055 10870875 8500952 10701149 10108031 13709434 17151380 16999196 17238804 11492994 15412708 13383531 13579411 9300476 8996326 9968821 9542161 10289542 12281243 10761175 15854302 16332005 9327505 12841289 14226648 10039559 15299416 10658188 14227510 L-Tryptophan Tryptophan 6111388 8403552 10849574 10338600 6983809 6323239 6347904.5000 6467436.5000 7507288.5000 6028412.5000 6331730.5000 6271227.5000 9090836 10435836 9567183 10774988 7286780.5000 7794019.5000 6558724 7354001 6412969 5062550.5000 5912453 5378540.5000 6699127.5000 6842770 6591553.5000 7860655.5000 9712001 7836310 9055318 9178996 5884869.5000 8050983.5000 6800975 5563347.5000 L-Tyrosine Tyrosine 16019380 21035284 33461644 32069618 20080566 21379136 22794360 28378150 23598262 20543754 21203614 20566716 35634452 39850172 42534928 44616732 34291520 34334128 31162054 38153652 19467148 19002366 20318214 20395628 32646298 36028956 36582788 40259804 27377658 29475942 37800452 35541948 24431016 37925288 23867388 32529614 L-Valine Valine 20971370 26997114 32546726 33537578 22087812 22046012 20280808 22779670 22023890 19141616 22460838 22556236 31059816 33861228 32230704 35078336 23769876 26030960 24408220 25320004 17134496 21057072 18241348 18207242 19549898 22935384 21485156 28727014 28756674 24722116 27555780 27192900 18853168 25247380 19443920 25194528 Lys-Met-Phe Lys-Met-Phe 85379 92639 95262 109968 80128 100203 105821.2188 120277.9922 110581.8984 96209.5391 91532.6953 101419.4844 101767.7891 104078.2578 106044.9063 99414.9453 89364 109931 104045 113204 81291 96992 93631 77297 96692 97463 105887 88960 63977.7188 95068.9609 104196.0781 97273.6406 94874.4453 113732.5156 80753.1875 89472.8594 LysoPC(16:0) LPC 16:0 5765393 9077225 12329930 12502069 5641352.5000 5535498 6674502 6784440 8292042 5181258 8954539 10434407 7791378 10829654 9367946 11447967 9139191 10015142 8476702 10117903 5137191.5000 4938357 4916155.5000 4537182.5000 5599231 7399619.5000 6114421.5000 9602758 5504621.5000 5762149 6078969.5000 5983873 5592932.5000 9430062 5239465.5000 7619994 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine LPC O-16:0 671699.6250 820256.7500 872479.4375 842516.0625 821114 906944.1875 929992.0625 828842.1250 839274.5000 873941.2500 736888.5000 770780.6250 1002278.8750 1062474.8750 771631.1250 801556.0625 664781 926514.8750 861144.5625 762252.6875 886086.9375 721504.8125 723559.7500 890354.8125 836541.5000 663534.4375 789751.9375 759578 703625.5000 756861.4375 763617.8750 1004518.7500 967626.8125 830645.1250 1013140.6880 610703.7500 LysoPC(18:0) LPC 18:0 5982824.5000 10295728 13270250 13030676 7189495 6056519 7518974.5000 6883670.5000 11098977 8380932.5000 12724174 11692702 8164801 11785142 8838113 11704949 9299855 11047970 9493559 10451196 5869378 5652604.5000 6085474.5000 5846957 6682094.5000 8448783 6805010 9400948 4813840.5000 7227530 6513581 5999274.5000 5718602.5000 10473367 5746422.5000 8054842.5000 LysoPC(18:1) LPC 18:1 1415681.2500 2059595.8750 3650701 2901342.5000 1570823.5000 1628868.1250 1590963.1250 1626731.7500 2250836 1349607.7500 2412993.7500 2266548.2500 1845023.2500 2697596 2670740 3201107.5000 2166974.5000 2520831.7500 2454446 2959973.2500 1506611 2019964.1250 1582633.2500 1437043.3750 1638630.8750 2202557.5000 1899117.5000 2890558.7500 1289071.7500 1364505.5000 2015566.3750 1683769.1250 1337167.5000 2528540.2500 1499351.5000 2053243.1250 LysoPC(20:4) LPC 20:4 91329.5234 208010.3125 382523.5938 358299.8750 248552.6094 178127.9531 236174.9531 286146.6250 247396.3750 208734.6719 293322.9375 336802.6875 268810 398549.1875 396529.4063 341679.4063 237601.7500 294298.0625 280325.0625 336002.8750 289730.8750 375606.3438 234337.9531 399729.3125 230289.5938 321138.8750 318369.7500 408428.7813 200311.3906 218338.4375 248026.7344 268722.2500 109106.8984 374632.5000 248191.7656 294036.0625 LysoPC(O-16:1) LPC O-16:1 652388.2500 903726.6250 926841 1077309.3750 818400 785249.3125 830776.8125 784894.1875 897153.1250 853778.3750 834372.9375 965650.2500 891432.5625 1073226.3750 865141.3125 1108969.7500 1027989 942459.8750 901743.5000 991247.5000 922449.3750 856409.6875 886658.1250 823060.0625 816831.8750 828857.3750 923278 1017557.1250 722758.5000 740729.8750 848982.5625 771245.3750 882745.5625 1080661.2500 902925 770932.1875 LysoPC(O-18:2) LPC O-18:2 337136.2188 407067.3438 361533.0625 377191.1875 368741.0313 415527.8125 413429.4063 397299.2813 355792.3125 405466.3750 447868.5000 377871.9375 362968.4063 420466.0313 316576.4688 385932.2813 391592.1563 398454.0313 394598.8438 385696.5000 414359.5313 362097.3125 396132.5625 383147.2500 372157.9063 392383.6563 419259.7500 434119.9063 311590.1563 343344.3125 340149.0313 346538.5625 418525.1563 357720.6875 404321.0938 285266.7188 LysoPE(18:0) LPE 18:0 293995.3438 489282.3125 621662.2500 732018.4375 337493.8750 370052.5625 341313.0625 291885.7500 552239.5000 345402.1563 442064.8438 603787.1875 467062.5313 751696.0625 522212.0625 766911.3125 497804.1563 531828.7500 475307.2500 591033.2500 305009.6250 323430.2813 226966.4688 292920.5938 295318.3438 418392.8125 358277.5625 570040.0625 320922.7500 363212.3750 258927.7344 279824.9063 369742 646201.1875 279555.5313 451124.6563 LysoPE(18:1) LPE 18:1 655946 893259.8750 1221615.3750 1218801.1250 794402.6250 936896.0625 882204.6875 710438.5000 937374.8750 878367 873501.8125 1152623.1250 1055624 860912.4375 1212001.3750 1191943 901475.4375 1019503.0630 1045083.6250 1000594.6250 980637.0625 1003381.9380 720651.7500 880540.3125 946661.3750 938407.2500 943938.4375 1103331.2500 742886.7500 770327.7500 922093.7500 943275.3750 918984.7500 969763.3125 872341.4375 787253.0625 LysoPE(18:2) LPE 18:2 41140.9258 53171.9688 121946 109153.3438 50217.0078 50449.1680 63172.3242 84435.4688 51210.9336 50060.3945 71770.8828 87360.9609 64589.1484 104810.8516 124231.0859 95782.9219 61053.8125 85532.7109 77848.3359 99304.3438 65022.1797 100859.5859 87648.2656 88902.7500 76212.9062 65497.8750 79691.7422 106899.3281 76805.6016 57797.8359 77473.7969 89923.2500 37962.4453 99260.1406 78009.1484 80572.8594 LysoPE(20:0) LPE 20:0 580013.4375 914578.6250 1273254.1250 1234960.7500 727205.8125 687926.8125 608499.8750 601372.1250 980322.3125 569599.7500 1150707.2500 998246.3125 913284.7500 1167799.6250 1031923.0630 1012795 841100.5625 1124252 879870.8750 1109364.6250 678978.8125 442173.0313 521178.2500 619279.2500 506773.2188 765720.6250 581478.3750 935874.9375 508222.1875 589954.9375 597766.5000 559846.8750 557501.1875 1074086.8750 564272.8750 712784.9375 LysoPE(20:4) LPE 20:4 221101 236268 434495 396485 225193 207085 391380.8438 344936.6250 331802.5000 344485.4375 386740.4375 346201.7188 257766.5156 444134.3750 394586.3438 379184.9063 332505 290127 349144 326926 343395 463472 453706 455163 385587 402898 461340 433481 312705.2188 327539.9375 331858.1250 340783.7188 333678.0625 461258.4063 341258.5000 492917.7500 Lys-Pro Lys-Pro 113740 164404 217613 212960 181214 129119 120686.0078 171859.8750 157745.2813 121808.8125 140679.0938 139839.1719 128660.0156 133526.1875 168040.8125 167542.0469 Lys-Ser Lys-Ser 39303 51527 55467 36865 182104 202996 192563.1094 186701.5625 43258.1328 35354.1797 34154.1758 41833.4844 55820.0820 47670.1367 59825.7930 50678.2695 30509 36229 39280 35750 32582 33916 37809 34032 35317 31430 36201 41684 46506.2656 47910.9805 61501.9023 40741.6016 37310.6680 25893.2734 34191.4883 19892.3438 Lys-Thr-Ser Lys-Thr-Ser 209622.8750 257564.1094 264958.2813 310511.9063 227753.8281 267854.1563 252783.2969 274291.7813 305260.3438 310015.3750 203304.1094 224084.3594 266477.0938 284727.4063 272970.5625 297678.9375 281076.5000 286342.2500 256761.9219 276389.4688 272678.8438 251623.3281 235500.9531 240771.7500 334518.1875 205168.0156 261367.1875 237809.6875 234848.7813 222608.2344 257764.1094 263461.5938 249073.9219 217928.4688 251604.1719 164536.9688 Lys-Thr-Thr Lys-Thr-Thr 179429 181472 194191 215662 208632 208808 193354.6563 194602.4375 191320.7500 235287.1563 201791.5781 196558.2031 208687.7656 228461.6719 211893.5938 219177 196834 223120 239197 208048 186357 180933 195231 200426 237709 202006 243845 197433 151786.8594 215183.2969 238105.0625 214610.3125 209301.9063 172008.0469 204746.3906 153510.9688 Lys-Val Lys-Val 315210.3750 432797.5000 561625.6875 539379.1875 434887.6563 463324.8125 558283.5000 435041.0938 489081.5938 485341.2188 394946.5625 428700.0625 483788.2813 649966.1250 537699.1875 487557.4375 474779 481308 480245.3438 551095.0625 450518.8750 482616.0938 479368.6875 473546.3750 465331.7500 483369.1250 609291.3125 545783.7500 408543.5625 505319.2188 483410.4375 523454.4063 511113.6563 516414.2500 559634.4375 419041.3438 Mannitol Mannitol 35262076 41671896 42710520 40533760 37351404 39909700 40733128 37321340 40109740 38609196 40792700 40296488 40422540 39557904 39023844 35997744 37110032 39552436 38248408 37132052 39557264 40976940 45310788 39878040 42652440 35101844 44627924 38646084 28679020 37212600 38921520 38357672 41534676 39642084 44770376 37170796 melibionate 114962.0859 135138.5469 222148.3594 179914.9688 150307.0469 138297.8438 143006.0156 160439.4531 162776 138497.6875 127624.4688 147354.0625 168368 189930.3281 190877.4063 201903.7188 194756.5156 240906.6719 194031.0625 170341.0625 178776.3594 169211.7188 133589.6563 150261 194705.2813 156066 172585.3125 159387 172379.7969 164718.2500 188416.8906 212205.6406 158367.6719 187591.1875 181553.3125 131364.1406 Met-Ala-Gly Met-Ala-Gly 1771664.3750 1906276.5000 1670025.8750 1919571 1673097 1941165.6250 1693937.7500 1373305.5000 1393098.3750 1365411.8750 1212438.2500 1766685.6250 1377754 1525397.3750 1416095.7500 1264010.1250 1489498 1544802 1433570.2500 1371787.6250 1486108.8750 1502622.1250 1361058 1631761.8750 1396160.8750 905343.9375 1177706.7500 1084254.2500 399506.1250 1496280.1250 1323899 1459958.7500 1434994.1250 1115876 1400476 704807.2500 Met-Cys-Cys Met-Cys-Cys 3526921.5000 4035719.7500 4540803.5000 4369721 3704507.7500 3891010 4402402 3759013.7500 3496196.5000 3468432 3852252.2500 4481800 3034608.7500 3381931 3327636.5000 3080930.5000 3588862 4009561.2500 3499953.5000 3665781 3771607.2500 3093553.5000 3762716 3917515.7500 4043063.2500 2853418.7500 3682790.5000 2501453.7500 806488.7500 3516624.5000 3229740.7500 3512403 3964820.5000 2764619.5000 4507521 2074152.1250 Methacholine Methacholine 5732178 6844826.5000 6573845.5000 6314270.5000 6454605 6300920 6904406.5000 6929676.5000 7070912.5000 7856261 5929130 7203186 6218590 6773545 7300548.5000 6255961.5000 7553048 6267739 6145953.5000 6264188 6803816.5000 6632676.5000 6237475 7083091 7299884 5682121 7145370.5000 6526352 5045660.5000 6594690.5000 7417389 6651301 6525538 6573373.5000 7324275 5723394 Methyl 2-diazoacetamidohexonate Methyl 2-diazoacetamidohexonate 3099005.5000 4500445 4801098 4760022.5000 3559837.2500 4412807.5000 3521716 3383260.7500 4825297.5000 5163127 2536390.2500 2963700.7500 5284352 5284704 4502992 4559509 4893812.5000 5892331.5000 4339085 4380275.5000 4379458 3601774.2500 3572095.2500 2966748.2500 4322753 2617600.5000 4304176.5000 3611493.2500 4660943.5000 4078732.7500 4989402.5000 5366096.5000 4288668 3345625.7500 5063413 1053960.2500 Met-Met-Met Met-Met-Met 373042 455923 587971 619447 421270 489287 365564.0313 478592.5000 519868.3438 569980.2500 274053.5938 376399.0938 617484.8125 511628.1875 659858.3125 586550.4375 658154 639365 538740 559736 471097 357368 392401 449295 592658 370801 483865 425539 564199.7500 529732.1250 635944.8125 669498 442262.4688 395056.7188 499308.8125 181572.8281 Monomethyl sulfate Methyl sulfate 171838.7813 196287.1719 137766.6719 165910.4375 175009.6875 174182.7969 166721.0625 184689.8750 161720.5000 150003.0938 191077.4531 176742.5938 135325.9531 133778.5000 117337.2891 102729.7578 131673.1719 138903.5156 125422.7188 142180.5000 182721.4531 149681.6875 150287.1719 141390.7813 135908.1406 148420.9688 159525.8750 164343.5000 64288.6133 143150.7344 130512.0703 124354.9297 151903.2344 140566.7969 151315.5781 172347.4375 Morphinone Morphinone 94055.5391 218542.4531 282168.4688 245862.3438 149118 124932.8125 82221.4375 174416.2813 207805.5156 157167.1250 192238.5938 276237.7500 250945.3125 270339.5000 217393.5781 255340.8906 178865.2813 205148.3594 176517.8906 170696.5781 80900.9922 81165.7734 145048.2188 77268.3125 173209.0469 128746.9297 200176.3750 139902.6250 158346.3594 154829.3281 193915.5781 177915.0156 232872.8750 85327.4219 215935.2656 Muramic acid Muramic acid 1293340.2500 1750044.5000 1876999.8750 1827854 1707847.5000 1571787.6250 1653146.1250 1618150.6250 1795458.7500 1731695.2500 1526812.1250 1639631.8750 1582638.5000 1623087.2500 1553207.7500 1614138.8750 1729899.2500 1992894.8750 1656548.3750 1668002 1720259.7500 1508841 1750906.8750 1691379.3750 1753514.5000 1316117.1250 1631138.6250 1579007.8750 1337885.5000 1529158.3750 1519447 2074281.8750 1737556.7500 1566991.3750 1820224.6250 1346506.7500 N2-Acetyl-L-aminoadipate N-Acetyl-2-aminoadipic acid 1831295 2372924 2373582 2629614 2272997 2023716 2318129.5000 2409648.7500 2416561.5000 2534026.7500 2284133.5000 2463347 2236222.5000 2304393.2500 1953741.8750 2326383.5000 2221509 2474258 2158995 2750802 2236541 2693157 2299346 2594911 2625103 2088251 2579726 2664043 1629821.2500 2147475.5000 2243428.7500 2345381.2500 2200200.2500 2317008.2500 2627854.2500 2155417 N2-(D-1-Carboxyethyl)-L-arginine D-Octopine 279770 351967 350797 311838 249571 354768 362197.9063 296544.6875 267857.9063 221363.5469 214300.0469 289220.5313 369819.2188 368045.6563 303727.5313 310221.6875 201955 199887 154434 161548 162266 224416 168303 167364 178563 145153 194230 150058 230560.5781 278860.8750 343124.3438 364102.2813 185056.3906 183271.4375 212726.2969 170541.5469 N2-(D-1-Carboxyethyl)-L-lysine D-Lysopine 91942 107939 124339 137783 106441 109039 109869.2500 121129.1641 121917.3281 106503.0938 117405.7578 126961.3438 113966.4531 119364.7734 129824.3359 143190.5156 107637 124584 126472 142742 106954 134677 127712 137021 116353 120825 141869 130894 100597.0156 108518.2031 121467.2422 126833.5625 112861.8750 121464.1719 130651.3984 142373.5000 N2-Succinyl-L-arginine N2-Succinoylarginine 108338 105441 120492.2109 102167.4922 N-(3-oxooctanoyl)-L-homoserine 235760.8281 227647.8125 215725.8906 247868.0938 220251.9688 203435.8594 212797.3906 253368.9063 222312.4063 188606.2031 230903.6875 193575.5625 280356.8438 216037.5313 242000.6250 197776.3594 214592.5625 255963.6563 187510.4844 244674.0313 233289.8750 217572.2656 233823.6094 232502.6250 252419.4531 211544 205222.1406 234130.3906 227537.8125 212557.1719 236770.2969 243888.1406 260952.6406 243930.0781 218962.5313 218197.2656 N4-(Acetyl-beta-D-glucosaminyl)asparagine Aspartylglycosamine 225828 272422 279597 253159 223021 258600 258402.7813 228868.8438 275125.3750 251811.9375 243416.9844 281244.3438 250300.2344 237636.7969 245311.5781 227871.5781 235444 292852 229286 268131 247696 249035 238792 294177 271390 202292 248733 243972 167581.2500 229700.1719 224508.7344 240155.6250 263743 236093.9375 257908.1719 182839.6250 N6-Acetyl-L-lysine N6-Acetyllysine 472782 522706 550729 540975 484850 515822 590192.8125 470973.6563 526563.8750 529636.6250 459197 493999.0625 502903.6563 588978.0625 528281.5000 447192.4375 491696 593577 456958 513771 569662 557523 513228 491725 548996 403135 606436 471722 327259.2188 470491.7500 512036.0313 495912.8125 468815.5938 476589.6250 540593 396661.5625 N6-Acetyl-N6-hydroxy-L-lysine N(6)-Acetyl-N(6)-hydroxy-lysine 218599.0313 296010.1875 298313.1563 340306.5000 253529.7656 286373.4063 344344.8438 297176.5313 322870.4375 295363.6875 257412.4688 289570.4688 242658.5000 278050.1250 288601.1875 277927.0938 260219.9219 288898.1563 283099.2500 288755.5313 284329.4375 249895.2031 271551.3125 266714.9688 303833.7500 229130.8281 320285.5313 236808.3750 218464.3125 262868.7813 266373 312953.3438 268071.9375 240951.6094 312125.5313 209942.2188 N6-Methyl-L-lysine N(6)-Methyllysine 103006.6563 141584.3438 177256.9844 204397.2344 153220.8281 152388.9375 193911.5781 157975.1719 138390.6875 172395.8594 121499.6094 145468.7500 149413.0781 185550.1094 185834.3281 181651.4531 167633.7188 159369.5469 152445.4219 161855.5781 132064.3594 127736.6563 144758.0313 166908.5156 181985.9531 126797.7031 170504.3750 177831.2344 136047 163264.0938 183260.3906 190052 142442.9375 148501.0156 160674.0469 147118.3281 N6_N6_N6-Trimethyl-L-lysine N-6-Trimethyllysine 3575271 4825782 4741973 5550657 4778061 4731122 5882699.5000 4761801 5039137 5464732.5000 4082295.5000 4960481 4400048.5000 5229229.5000 5644462.5000 5459555.5000 4526896 4846404 4632304 4371394 4678796 4563873 4898609 4698533 4451053 4426751 5172902 4591741 3871101.5000 4335797 4680590.5000 5433922 4196221.5000 5095149 4704995.5000 4101279.2500 N-Acetyl-D-glucosaminate N-acetyl-glucosaminic acid 438591.5313 571111.7500 560616.9375 555761.7500 523900.8750 515185.4063 545497.0625 508710.4688 591641 562992.1250 524933.8750 528802.8750 518441.6250 509563.3438 539435.6875 569796.3125 517036.0313 535939.6875 494587.2500 530194.6250 559926.8750 506602.5625 530385.8125 564024.2500 543471.9375 480800.6563 593434.7500 506655.1875 1012348.2500 507942.1875 517088.5938 504360.7500 551259.5625 498245.8750 580847.4375 385160.4375 N-Acetyl-D-glucosamine 1_6-bisphosphate N-Acetylglucosamine 1,6-bisphosphate 15821 14678 33236 34365 18244 15779 19945.3281 31823.4062 19668.9746 26982.3301 19694.6113 18779.1660 29281.4375 34273.6758 46923.5898 58151.7266 35170 38645 37632 50941 25241 24734 35486 27177 45338 41327 42104 56432 101764.9688 20852.0195 44913.9336 37933.0547 30753.9375 36701.0195 37385.0898 28497.2559 N-Acetyl-D-glucosamine 6-phosphate N-Acetyl-glucosamine 6-phosphate 161672.3906 206377.9688 242121.4531 246572.2969 202005.0156 215029.0469 209539.7500 197455.7188 206379.5938 184623.3125 210476.1875 223322.7031 240306.7344 253611.2031 240475.2188 270686.5938 279334.8438 262206.0938 250056.7188 256003.6875 217593.9844 173553.9219 196168.4219 190591.5156 216015.5156 197133.3125 229502.7500 213708.9219 235066.5313 208480.2656 220466.9688 208217.5156 219445.3438 220076.9531 207569.1875 181709.5313 N-acetyl -D- glucosaminitol N-Acetyl-glucosaminitol 612539 718464.5000 718145.5000 741914.8125 651948.7500 692013 646001.1250 699010.2500 827189.8750 679112.8750 650188.4375 657694.3750 673976.8750 725109.5625 644700.6250 643694.2500 684915.5625 712581.4375 692244.5000 696503.9375 767692.9375 685580.9375 656954.5625 719611.8750 821356.8750 564886 717735.1250 761941.6875 486451.2188 622947.1250 659867 652796.5625 728411.0625 648944.6875 721269.6875 679136.3125 N-Acetyl-L-aspartate N-Acetylaspartic acid 77063.1953 95566.8438 125872.5000 149481.4063 96472.4297 100486.2969 83147.1719 103816.9844 109042.3594 118156.6016 95102.8438 109928.3125 125767.2734 140195.9688 121921.3438 146381.8750 137282.8594 127663.9297 126273.0938 114224.6016 90645.6250 103520.0469 104774.6484 104413.6172 122692.6719 114261.2422 113852 121622.2891 115222.1406 104139.3047 106450.0781 115961.5469 118202.1406 109087.3828 128573.7734 82687.3906 N-Acetyl-L-citrulline N-Acetylcitrulline 176645.1406 276364.2500 261356.8281 232268.8281 230650.7188 225280.2344 355653.1875 325034.7813 156329.2344 119335.8984 309358.7500 233460.7500 245526.4844 283634.6875 316188.5313 219291.1406 243368.1875 249176.0313 310607.7188 302131.0938 260995.4844 270999.3438 277906.3438 269663.4375 295195.5625 321329.2500 308167.8438 259241.9219 125069.1719 170837.0469 208453.5000 190725.7500 248844.8594 339749.1875 207061.8125 321278.3125 N-Acetyl-L-leucine N-Acetylleucine 1299896 1801679.3750 1558781.7500 1491720.8750 1366289.3750 1385431.2500 1303712.8750 1454672.3750 1629123.2500 1666733.5000 1402257.3750 1473758.8750 1583132.3750 1498210.6250 1424339.6250 1364737.5000 1374454.7500 1423078.5000 1286659.2500 1556971.6250 1425328.1250 1678155 1461967 1454563.7500 1615304.8750 1202081.3750 1522390.7500 1534601 968898.7500 1238383.2500 1423617.8750 1370788.6250 1441130.2500 1218891.5000 1518053.3750 1337106.7500 N-Acetylmethionine N-Acetylmethionine 104561 299201 207485 343135.1563 423723.0313 60297.0977 159169.6719 128129.1563 128430.6484 152549.2656 N-Acetylornithine N-Acetylornithine 409205.2500 525871.1875 549324.5000 584979.1875 529844.4375 498378.5000 469890.5000 488726.5000 574835.2500 545121.6250 589993.0625 495950.3438 561669.6875 566488.2500 533131.4375 525899.3750 540431.7500 586880.7500 485893.0313 564512.8125 485747.4375 473530.4375 601320.6250 467102.1563 557596.6250 473396.2500 596410.1250 513424.3125 443956.8750 494047.7500 478201.3438 574517 485982.5938 500716.5000 514406.3750 439867.9375 N-Acetylputrescine N-Acetylputrescine 1118334 2095999.3750 2250671.5000 2897591.2500 1668160.2500 1457158 1456731.1250 1695845.8750 1868979.3750 1409870.3750 2097691.5000 1892730.3750 2296007.5000 2635083.5000 2349254.7500 2805314.2500 2146092.7500 2469011.7500 2021826.8750 2660483.5000 1300117.6250 1492194.7500 1449371.7500 1489451.3750 1809377.5000 2406255.5000 1951965.8750 2827509.5000 1480168.6250 1309187 1615407.7500 1738902.1250 1441080 2530642.7500 1765436.1250 2346633.5000 NAD+ NAD 11449234 11758084 13567756 14153248 12726986 12216355 12501057 12216132 12239610 12610289 11509359 13355736 12694583 13071997 13422692 14108735 12207859 12005392 11650039 12712509 11480148 11320580 11643452 11298978 12115838 10520543 12878731 12067764 10935906 11580132 12758244 13290351 12437973 11648994 12277249 10532107 NADP+ NADP 407449 463008.9375 721432.7500 646053.6875 409771.3438 417925.5313 444651.4688 540864.6875 562101.9375 545267.0625 413017.9063 460343.4688 612568.9375 723496.5625 838186.3750 985899.7500 694924.1250 675163.9375 716035.1875 844861.9375 512441.1875 578276.1875 559499.7500 625004.6875 661011.2500 714810.0625 723616.7500 997880 1622916.7500 527384.9375 763821.7500 717598.6875 633112.3125 700366 538562 511065.3438 N-Carbamoyl-L-aspartate Carbamoylaspartate 11750457 13607024 18526618 19455024 95745 90242 76313.9688 131228.0781 86993.7969 78463.4375 61653.0625 88207.9688 138895.8906 166806.2656 180643.2813 191916.3906 123095 131950 118291 128131 97677 109368 112661 97823 139479 103132 138375 139353 170663.7969 128263.3594 169710.9688 177916.9844 106706.7422 108093.9063 116032.5625 87800.0703 N-Carbamyl-L-glutamate Carglumic acid 250926.3594 265401.2188 255700 248392.6406 216542.1563 254936.4219 230340.7188 268678.5625 258939.2656 242971.9375 181365.5938 232099.5781 297807.9063 307381.7813 279120.2188 283427.2813 226852.8281 253694.3438 233356.2969 241960.1875 220635.4219 200511.2344 220403.1563 201071.9688 250436.9063 179672.7969 237677.6094 231064.4531 226079.5781 282979.3125 293261.7813 302190.9688 221643.1250 206999.7031 230206.5156 167619.5938 N-dimethylethanolamine 47141.1875 54167.1992 82243.7188 85088.6328 73897.0078 120197.3281 107252.3750 104725.5859 78189.9219 114715.6797 112829.8828 102186.5078 152938.6094 64724.0391 78126.0078 79277.3047 157035.2344 92824.1016 75434.7031 146400.1250 45396.4180 130857.9297 143240.5313 269167.1875 123640.8750 50192.0938 99513.7969 139229.4531 154225.6406 80198.3203 59534.3320 172466.3750 154375.0938 78311.6172 162626.4219 171085.4531 N-(eicosanoyl)-sphinganine-1-phospho-(1^-myo-inositol) 102701.0938 125467.3594 167420.9688 159475.4063 119009.4063 135387.1250 120196.6484 139969.2031 146745.6094 132645.2500 126538.6953 146245.8594 153259.7656 157311.5000 152780.5938 135646.6094 130858.3438 118838.8984 138580.8750 138656.5156 147097.7656 151408.9844 141072.3438 136983.5000 159250.6406 129949.6563 176050.8281 136386.5313 130887.9219 131669.0313 151998.7031 130800.8047 175016.1250 131144.1406 158665.9375 147130.2656 Ne_Ne dimethyllysine N(6),N(6)-Dimethyl-lysine 127839.1328 141910.7969 168002.1875 209933.6719 172526.2656 199386.6563 204865.8750 206113.9063 121143.3984 162988.6875 120763.3047 145071.4844 160108.6250 165618.9531 175829.3750 196935.4688 142353.8125 169549.1406 132892.8594 162569.5781 152648.8906 151548.3906 169751.7031 149003.4219 151771.1250 122572.1016 165293.1094 180641.4688 124836.0234 149260.1563 162554.9688 168621.3438 137520.3594 154809.7500 178614.5938 133911.9531 N-Ethylmaleimide N-Ethylmaleimide 134675.7344 156267.1563 169831.6719 211672.4375 161612.1094 178944.0625 177815.2656 188606.7031 164905.1563 203417.5313 154164.6563 191249.2500 135610.5313 175253.2813 171414.7969 209909.7656 125131.6875 159099.0313 147820.1719 199432.5156 156385.1250 182852.1719 171206.3594 172974.0625 176829.4219 163131.7344 209768.6094 191755.2500 112127 153449.9375 142309.0781 162537.7813 161010.1250 159957.0938 175222.3281 151731.9375 NG_NG-Dimethyl-L-arginine Dimethylarginine 78701 87560 97967 107302 648554 717554 825861.4375 725355.9375 95811.7578 72613.9609 60569.8945 76642.8750 83702.3281 75446.8516 79743.2188 74332.3125 58574 65725 52047 66751 72067 73669 65533 75989 78013 59313 75089 72707 62859.0078 67221.4922 77058.5859 76222.6250 67002.3984 82716.4531 69688.2734 91422.4062 N-Hydroxy-L-tyrosine N-Hydroxy-tyrosine 595321.8750 500671.6563 650057.2500 581399.9375 588521.0625 508897.7500 447546.4688 553273 516722.6250 505817.8125 479434.5625 584147 642217.3125 768434.1250 629904.5625 349779.6875 583763.5000 662668.3750 720326.2500 860208.7500 782294.2500 666568.0625 588639.6875 730048.1875 674976.6875 552414.7500 701270.9375 687240.6250 811169.5000 451322.3125 752878.1875 587047.5000 639730 564159.9375 476451.4688 453126.7188 Nicotinamide Niacinamide 3043590.2500 5470482 9890121 11923780 5285385.5000 4476922.5000 4497746.5000 4272645.5000 5747877.5000 3606313 7583820 8706364 7859360 12079180 12058518 10926152 7441826 10077053 7043352.5000 12346133 5905914.5000 8597356 8777504 7754354 6231747.5000 8472180 10709125 14906597 9106675 5719874.5000 7627606.5000 6902012 5027914.5000 10620573 6990975 15101370 Nicotinamide D-ribonucleotide Nicotinamide ribotide 486311.7813 523183.8750 554584.3125 569060.8125 633079 608690 590896.6875 571075.2500 588116.1250 576911.5625 414865.0938 507055.2500 571979.6875 645352.8125 555658.4375 555616.8125 614904.6250 667504.9375 614088.8750 663543.8125 606324.6250 592594.2500 637085.1875 641392.0625 681817.6250 539588.6875 641870.0625 634321.8750 550153.1875 553782.1875 547511.3125 590007.1875 630913.8750 559128.9375 638094 420850.6250 Nicotinate Nicotinic acid 121590 46965 125433 81936 65286 60029 140904.8438 116506.4297 105035.8594 65878.0938 120453.1094 169701.8906 66322.2031 61058.1953 68330.1719 47608.0977 66848 47654 103067 66180 112911 87785 123508 119650 110831 117761 129709 120160 159403.7969 48431.7695 62227.8047 70847.2422 114458.1563 77696.3750 107275.9141 104783.1797 Nicotinate D-ribonucleoside D-Ribosylnicotinate 155587.6094 225422.3750 327167.2813 245286.2188 223708.2500 211257.8750 253089.5781 226413.3594 243245.0625 245300.9844 259079.7344 283365.9375 268029.2813 298146.4688 325651.8750 328174.6250 329716.6563 361482.0938 305535.0938 368064.4063 301030.6875 282726.8125 302928.8750 290491.4688 318901.3125 282995.6250 344802.2188 348903.4688 227973.4844 251211.9375 268747.2500 241143.0469 306695.8750 327482.6250 298168.1250 258764.4688 N-(L-Arginino)succinate Argininosuccinic acid 464134 534380 636709 653200 502336 530419 503989.3438 524156.1563 474044.9688 499766.7813 426464.4063 539367.4375 474801.6563 550142.4375 531995 512608.4688 566763 585435 525633 677793 560347 518922 539954 613583 581140 512397 622893 595155 369234.6875 481516.6563 519693.4375 557982.1250 568823.8750 546326 591611.3750 436550.2500 N_N-Dihydroxy-L-tyrosine N,N-Dihydroxy-tyrosine 97794.9453 105031.3906 108921.6094 134042.1875 110103.1406 110181.5781 103297.3047 104033.9297 100096.5781 126723.0859 88692.0625 120282.1875 93792.9766 116033 98934.1641 99737.0078 107269.1328 116811.2969 140255.4375 112935.9219 115497.7109 121205.9375 107028.9375 100203.8359 119287.7266 76391.6641 87611.0078 85099.6094 72028.9375 88120.1797 101246.4141 100485.5938 113840.1797 91440.1953 117384.7656 89305.2422 nonulose 9-phosphate Nonulose 9-phosphate 65807 78376 104011 85161 81135 87723 81864.3516 78505.3125 84755.1328 82073.7812 72543.0547 63877.0859 84084.7266 99917.0859 104419.4375 113008.1875 100746 101270 87831 103017 88638 87258 88369 83891 104341 86921 94516 108742 124430.6250 85236.4453 99652.4141 101961.7656 98576.7734 98540.0703 93382.8984 57611.2344 Norlichexanthone Norlichexanthone 87686.5547 122859.6172 190255.0781 240479.9375 155850.0156 158117.3281 139332.6719 182007.3750 182966.6563 112519.5781 162021.5156 183010.7500 172515.2813 244510.6563 166296.7344 208066.4375 221490.8594 152279.7969 128844.3047 174182.3750 118424.5469 148885.8125 154816.8906 97777.5000 166250.6875 188850.6563 166679.4531 222732.5781 162317.1250 104159.5234 143960.1406 158885.5000 96169.4141 201395.5000 162873.8281 185862.6406 N(pi)-Methyl-L-histidine 3-Methylhistidine 261494.1094 344503.1250 356239.6875 432833.3438 269485 320487.4063 318407.9688 345993.4063 342507.6250 281173.0938 307026.4375 347255.8438 345992.9375 385453.8438 346102.5313 340195.0938 326530.4688 304087.9688 298842.6875 320200.5000 258943.2344 370462.4688 323769.1875 298658.3125 329589.9688 261706.5625 390544.7500 334662.5625 247553.8438 266520.4063 324212.7813 345035.4375 247061.8281 316705.2813 413869.0313 272770.7188 N-stearoyl tyrosine N-Stearoyl tyrosine 288335.3438 355111.9063 398461.1563 337612.2813 430048.4375 433986.5625 377884.8125 293803.0938 457411.5938 447704.5000 439267.6875 411813.0313 362892.2813 413456.0625 312412.0313 310835.6250 385647.2500 554798.2500 378145.2500 384144.5938 496732.0938 407495.4063 501049.7500 432904.6875 438024.5625 325450.0313 345664 306811.3125 237099.4844 363110.8750 318905.0938 294249.1563 373658.5625 383175 616110.5625 320294.6250 N-Succinyl-L-glutamate N2-Succinylglutamate 33965 50759 61353 67135 72418 82207 75166.7188 76299.7031 63108.3633 49729.2578 43527.1484 51487.4805 122594.4375 128105.8906 149452.0938 142704.3906 75135 51180 43130 56230 55308 42481 46342 48719 67493 48182 56614 54424 116357.5781 109331.1328 139053.7344 151825.8594 44624.6836 49827.4219 50183.2617 45296.2656 O-Acetylcarnitine CAR 2:0 19426706 21262166 22085230 23475550 21447042 24582554 21373004 19560208 25485426 22347950 20637338 20916482 20579362 20919874 20531616 22222824 21929158 23603012 18551830 22392844 20629250 22791360 21069040 23696084 25749126 18873630 22697220 22097868 17795900 24114376 21548958 22121920 21983454 20664328 23828852 20470748 O-Acetyl-L-homoserine O-Acetyl-homoserine 326417 448290 547980 624434 464665 405883 835105.7500 871679.4375 803172.2500 522528.3750 796288 773152.1875 947331.5625 747629.4375 1025327.6880 1075082.7500 540880 601270 570736 656467 790240 1422583 1111244 1130836 2084217 1304574 2017899 2014531 675643.7500 856802.0625 995041.2500 959540.5625 1187076.3750 1101673.1250 1322873.8750 1751331.5000 O-Acetylneuraminic acid 215892.8594 304443.5000 402548.0313 326694.7500 268083.7500 376247.3438 366730.1875 263802.5000 284196.2188 294581.4375 311839.4063 381391 354220.1875 419892.0938 349731.0938 435850 334658.4063 407832.4375 318324.7500 398047.2188 385303.1875 331635.4063 346761.4688 258228.5938 327291.6250 258712.8594 348473 421157.1563 247038.8906 286643.9063 305206.4688 295939.4688 331981.8438 368463.5625 323749.7500 282268.4063 O-Butanoylcarnitine CAR 4:0 369398.3125 361149.2500 444453.6875 358676.4375 375984.9688 390815.7188 359761.9688 451772.8438 505015.2500 414396.3750 390573.9063 396465.5000 390728.3125 404180.7188 429138.5313 410065.9063 371453.2500 516418.0938 459149.6875 382467.6563 401723.8750 382385.3438 388628.2500 405555.9375 422796.2813 376045.2188 461299.0625 381953.0625 375831.6563 399325.3125 358356.4688 384034.3438 385482.7813 409457.2500 400336.6875 363472.5625 octulose 8-phosphate Octulose 8-phosphate 128891.1875 168221.7031 189736.9219 186464.4375 156280.3438 170336.3750 164087.7813 157090.8438 150529.3750 152739.8438 122179.6797 152319.5469 182158.5781 186193.6875 178686.9219 204813.0313 174168.1719 181912.7813 168140.5156 171801.4531 147981.2813 153199.9531 167176.1875 157976.6719 185424.5469 153074.2344 188736.1406 186468.9219 169787.4375 163139.6406 170928.6250 187900.4375 180496.7969 155545.7344 176453.5469 108410.2188 Oleoylcarnitine CAR 18:1 4486683.5000 5279655 5049301 5282886.5000 5397937 6115649.5000 4874755.5000 4746844.5000 6664683 6777461 6187112 5719253 4640257.5000 5107651 4682763 4395298.5000 5387178 5814307.5000 5042543 5381120 6801294 5789781 6265524 6164185 5422360 5390161 5477996 4947906 3571829.7500 5026320 4535531.5000 4455262.5000 5308071 5388692.5000 6419793.5000 4266901.5000 O-Palmitoyl-R-carnitine CAR 16:0 2008002 2547776 2826263 3347754 3022752 2743745 2644569.7500 2469864.5000 2778690 3551794.5000 2460472.7500 2798733.7500 2975720.5000 2479275 2438393 2599754.7500 2801406 3356415 3311375 3518578 3959022 3110455 3565652 3503054 3493584 2771035 3634766 3452415 1906925.7500 2652708 3031193.5000 2858792 3389629 3183504.7500 3488740.2500 3355905.2500 O-Propanoylcarnitine CAR 3:0 2021907.3750 2322697 2731441.5000 2864088 2455561 2258271.2500 2324935.7500 2256164.2500 2713649.2500 2850202.7500 1977347.6250 2075907 2340150 2429609.2500 2301075.5000 2256874 2394617.5000 2568101.5000 2048870.6250 2397127.5000 2504308.5000 2557637.7500 2231865 2404915.2500 2513066.2500 2146598.5000 2421200.2500 2810015.5000 1918039.1250 2148009.2500 2273415.5000 2422999.7500 2389438.2500 2318316.7500 2345269 2188313.2500 Orotate Orotic acid 42880 67359 77650 89953 147405 135742 144918.1406 170355.1719 87066.3516 73220.5547 86160.2734 109872.7734 175417.4219 221419.5469 202299.5469 268909.7813 172112 214121 181724 273696 184771 146936 160193 149306 180429 227444 191178 243186 193330.5625 145660.0469 198828.1406 166951.8750 187924.7344 268008.1563 221928.9219 227691.6875 Orotidine Orotidine 620465 706740 861206 847775 811908 756422 743849.8750 757195.1250 802072.2500 811721.7500 704762.3750 746952.6250 763986.6875 856002.8750 828875 823974.3750 799732 842795 745674 885472 787838 745186 782588 792973 864440 704709 916054 814647 541660.1875 706810.8750 800651.8125 812739.7500 808959.4375 777475.7500 862610.5000 617136 Orthophosphate Phosphoric acid 11482631 12362791 15528251 15184666 11866134 11915015 13431979 15199149 13613317 12544255 11702671 12164805 17412736 17240322 17965576 17073100 16715973 15714973 15567146 16810942 13220635 12874241 13412344 12898925 16918000 16076897 16961072 17620606 22498968 15850740 17887130 16896170 14998963 16812728 14524453 15458737 Otonecine Otonecine 99740 130189 126891 129439 122270 121250 124566.1250 116870.6719 117808.0781 112398.0234 113238 126638 125748.4297 108912.2734 122042.3203 138253.3281 112204 114721 114298 132034 140469 124972 123596 116740 120379 112344 125801 118882 91557.3828 109413.0859 115498.1250 128003.6016 115638.1016 109678.7969 141587.6250 114082.2578 PA(34:1) PA 34:1 980520.6875 1095854.8750 1207923.2500 1346513.8750 921227.4375 1019158.6880 1132698.5000 1017173.7500 950870.6250 1116075.5000 1134967.6250 1019911.8750 971909.8125 1100633.3750 1055013 1005417.5630 1233916.5000 1273521.8750 1066639.5000 1211672.5000 1066642.6250 925800.6875 1163796.3750 1027624.3750 1014236.2500 873688.5000 995989.3125 1014136.2500 596852.5000 928539.5000 961464.5000 1012324.6250 1052370.7500 998252.2500 983542.5625 666039.6250 PA(34:2) PA 34:2 719352.5000 838117.8125 869695.7500 906121.4375 705779.0625 759362.8125 839993.9375 789825.0625 716589.3750 916382.0625 835691.9375 750835.8750 734739.8125 861679.5625 804741.1875 743782.6250 965721.9375 920913.8125 826479.1875 809340.5625 728432.8125 725529.1875 861082.5625 796715.2500 777037 627877.5625 736731.1875 753496.2500 540226.3750 728166.6875 790513.0625 812404.3125 825776.5000 694138.8750 837008.8750 505587.2188 PA(36:4) PA 36:4 367288.2500 477591.3125 494966.0938 515755.2188 421922.0313 430352.1875 420487.3125 506058.7813 350851.1250 398250.1250 450400.5313 421421.7813 384492.2188 399366.9063 431110.2500 399921.8750 482807.4063 476918.0313 437512.7188 491260.6875 438457.7188 430239 529008.8750 391419.9688 377448.0938 376344.9688 424725 410031.8125 308415.9688 401767.3125 406018.4063 486494.6563 430907.7500 394515.9688 419613.6875 300858.3125 PA(36:5) PA 36:5 83386.4688 116319.6328 103395.3906 110517.5078 76611.4219 95578.1406 82489.8750 87581.9531 74457.5078 92617.3203 92471.2500 113134.2734 80191.4375 95795.9141 89583.6406 96793.7734 94743.3516 108639.2734 103172.7656 92357.4922 111306.3203 87021.9922 89945.2188 94033.7031 105967.2578 76217.1641 84667.1172 107112.0938 59152.6719 96906.7812 86885.6641 89235.6172 88102.1406 86828.5078 102701.6484 60406.1836 PA(38:6) PA 38:6 167265.0938 174495.7656 197854.1719 218489.6406 179235.3125 201695.8125 200118.2656 201047.0938 161165.5781 159959.1719 175129.6563 183959.4219 173869.8438 222556.8906 193698.5625 189756.9063 198059.6719 231175.8438 210066.3906 186427.3125 164943.6094 160719.7500 227384.1094 192952.4063 181117.5938 151256.0156 195752.7500 193473.1094 139717.9844 159220.8750 176067.9375 199861 218419.3594 184774.1094 191402.6406 150642.3750 Pantothenate Pantothenic acid 309889.3125 390611.5313 538771.4375 468977.2500 368514.4063 414179 391890 391135.6563 521705.5938 381863.8125 403126.3750 404294.9688 545814.3750 563609.6250 475100.7813 527098.0625 677956.2500 542501 518059.2500 579349.8750 467239 345799.1875 340389.5313 358714.6875 471826.1250 490125.2813 507148.3438 594827.7500 604934.5000 361470.1250 385089.5625 393023.5000 462240.4688 574189.2500 419808.2188 471594.4688 PC(30:0) PC 30:0 2594114.5000 3102634.7500 2870170.2500 2715431 2415290.2500 2671125 2889891 2654078 2680203.5000 2491441 2758228.2500 2546760.5000 2631840.2500 2796975 2633430 2553190.7500 2715670 2414820.5000 2239965.5000 2442632 2804312.7500 2502120.7500 2681504 2575877 2633637 2318395 2445398 2622522 2103861 2568442.7500 2873020.7500 2950672.7500 2377863.5000 2791934.7500 2897927 2184176.7500 PC(32:0) PC 32:0 15733268 19143866 18220332 19184456 16111972 18982130 19116216 17756212 18325484 16304661 17293964 18420608 16393215 16586297 15861635 16068742 17617266 17014532 15373959 17204184 16197970 16780364 15389170 15357472 17489954 13455016 15974544 15312994 11596141 16818696 17707818 17641516 15298766 15654608 18339158 13422848 PC(32:1) PC 32:1 5410569.5000 5725894 5918267.5000 5773244.5000 5617962 5774640 5743276.5000 6087332.5000 5558846 4835713.5000 5135533.5000 5077412 5604623 5658399 5994630.5000 5777401.5000 4991646.5000 5650925 4968953 4846017 5204243.5000 4756560.5000 4786979.5000 4683907 4987022.5000 4521520.5000 5055590 4759039.5000 4742591.5000 5709218 5921324 5909291 4662891.5000 4696108.5000 5247598.5000 4452627.5000 PC(34:1) PC 34:1 77089520 91594336 60497316 88748312 78885400 83026448 85594720 84403232 91355216 79603344 82491192 89521216 79846168 83733208 82965728 88006040 83578456 86669824 77510440 84272192 84842448 79951864 84148472 76871504 80440176 68659560 79978208 79080816 65235268 89110240 84580064 85333952 78690960 82761040 88206728 72589760 PC(34:2) PC 34:2 64629712 78439760 74788224 75573064 69354528 70984912 73920688 73936304 77456288 74126360 74088096 79104288 69052032 31749452 70196920 73998552 33632908 75951136 67774048 74933216 73274256 70689504 73243608 67600416 73903192 60898644 74040568 67784248 57869144 74302288 72216560 76166272 70072168 71661648 77282376 62117652 PC(36:1) PC 36:1 18723386 21278692 22423642 21670242 19964662 19736556 20913838 20741778 21254350 20402726 19433688 20269528 21362452 21234710 21765314 22725480 20879592 21253144 20788362 20650976 21826490 20722164 22466480 19790390 21368646 17090474 19519594 19930698 15665756 23338366 18766692 21239980 20301942 18299108 20505410 17099176 PC(36:2) PC 36:2 31270338 32264342 33220436 33973120 30146460 31881660 30319336 31287894 34296944 32326234 31481346 32873668 31666682 33953896 32605818 32587554 35297600 32464608 32593780 33037238 35117160 31474698 34042664 32566916 34218844 27259784 31323452 31685346 25934296 35068644 31093228 33851332 31344850 31982682 32697362 26148060 PC(36:3) PC 36:3 5562865 4322191 4700518 2866338 8554142 7169923 5047804 7139378.5000 8092479.5000 8933710 8611464 8752200 8054150.5000 3101274.2500 3111426.5000 5113915 8124929 8564436 8277022 8615025 2458844 8375435 2991417 4006463 4414742 3434671 4249428 4055009 6629629 8662218 9114797 8761601 8208616.5000 8030768 9655553 7496666.5000 PC(36:4) PC 36:4 20769236 23309618 22796840 21946830 20998676 20918666 20403592 21895674 21947290 22107572 22216254 21798172 22354892 23441300 23633644 25523026 22634730 23211508 22180036 22261390 22388462 22157822 22989186 21958012 24393538 19160878 21758540 21813280 18361794 22749596 21222478 22652424 22586522 21757698 21660608 18775720 PC(38:4) PC 38:4 11589564 12186089 11907968 11621538 11427972 11376408 10670243 11458141 12129802 11808507 11237406 11492060 12674536 11378263 11894607 11641822 12012037 12025251 11665938 11965308 12359555 11893658 12084950 10786121 11371340 9645501 11192296 10076420 9393889 11742597 10889410 12587903 11485110 10804490 12376413 9869999 PC(38:6) PC 38:6 11089418 12258579 11843944 11688080 11293461 11772615 10994970 10657486 11798732 11099841 11685350 11644977 12658750 12467554 12796570 14287023 12966822 12287462 12630488 11876743 12871314 11359279 12488460 11966186 12094528 10166197 11525406 11397494 10332573 13240959 11416581 12426657 12318056 12219575 12359314 9953712 PC(40:5) PC 40:5 2100955 2354296 2605326 2459470 2386387 2737605 2318895.7500 2416488.2500 2324619.2500 2368535.2500 2355016 2156507 2137006.7500 2476579.2500 2695001.7500 2408675 2666847 2607323 2604677 2344758 2548420 2517034 2553973 2536443 1114712 2619328 2785324 2503078 1808555.3750 2122877.5000 2592372.2500 2886897.7500 2656216.2500 2279367.7500 2599277.2500 2136292.5000 PC(40:6) PC 40:6 3505935 3804020 4277808 4108430 3652131 4203855 3791715.2500 3787241.7500 3873149.2500 4316410.5000 3627079 4063838.7500 3946132.2500 3753672.2500 4426095 4259885.5000 3965206 4072420 4133492 4079401 4353090 3755029 4004586 3733888 4340363 3113840 3785923 3592842 3167892.5000 3816124.5000 4248156.5000 4252332.5000 4071582 3520278.5000 4228640 3088620 PC(40:7) PC 40:7 884382.3125 1003218.6880 1155149.3750 758664.0625 997789.3125 917057.0625 849203.4375 853877.1250 1085739.3750 823789.1875 994162.0625 903903.0625 965298.3125 928551.2500 1283828.7500 1008501.1250 978399.6875 974392.9375 1071955.1250 1071439.2500 890501.2500 1082135.5000 986744.2500 756839.5000 994221.3750 844781.1875 1017799.6880 954597.9375 901056.0625 965592.1875 920938.2500 1052263.7500 1134385.3750 914882.4375 1018867 912510.0625 [PE(16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine PE 16:0_18:1 290461.3438 397383.8125 522965.0313 561863.7500 299682.9375 338126.4688 514063.1250 452760.5938 315182.5938 328813.7500 420516.3438 432179.9688 372947.5625 466474.7188 516238.3125 505367.0625 381941.1250 511162.9063 443583.0938 455161.3750 343554.7188 349292.4688 493326.4063 531568.0625 384397.2813 307630.4688 452891.4375 439761.0625 455002.0938 371263.7188 552191.8125 506896.2188 331931.6563 399088.7500 431099.4063 408380.9063 PE(20:2(11Z_14Z)/P-18:1(11Z)) 282749.8438 355681 346839.7500 370160.0938 317327.6250 334343.5625 339305.2188 331142.3750 303318.4063 296894.0938 354350.1250 326273.2188 296060.5000 306204.5000 321104.4063 302882.7500 345921.1563 342964.9063 351695.1563 316762.6875 338594.9063 348722.2813 300999.0625 345245.7500 308048.8750 273133.0313 332137.6875 287219.1563 201730.8438 323958.5938 322218.7813 336134.0625 342148.9375 314832.5938 335352.1250 278829.6875 PE(30:4) PE 30:4 198847.7031 152234.8594 162738.9844 223566.0156 138580.1250 199765.5313 237612.7500 200696.8594 182155.7031 231755.3438 201432.6875 173613.6406 171257.6563 125580.6641 167859.1094 99804.2734 175280.6719 184315.1250 134921.2031 179181.4688 155571.7969 148614.2188 140830.8281 163993.7500 139960.9531 99273.1016 131130.6406 153963.4063 21523.8574 271217.0938 124178.0625 170700.6563 187164.4844 136214.6563 152426.1563 152940.6875 PE(31:4) PE 31:4 452477.7813 475868.1875 402064.5313 340959.1875 470011.5938 684951.6250 448139.0938 270763.7188 436559.6875 423152.5313 380918.3438 484289.4063 374536.0625 347772.9688 310810.9063 213796 342880.4375 341593.2813 361247.7500 349570.9688 460551.5313 287823.7813 337929.8750 298914.2813 319868.9688 296501.1250 259174.3125 196192.0625 141745.6094 364275.8750 171683.5000 342947.7188 368857 225803.7188 363909.5000 191991.8438 PE(32:0) PE 32:0 1131966 1254751 1352766 1567447 1231567 1283149 1280145.2500 1157711.8750 1107247 1183803.8750 1114522.2500 1306277.8750 1164637.6250 1202055.7500 1209380.5000 1208083.1250 1590218 1462786 1286368 1384219 1234469 1208196 1289274 1228933 1247151 985071 1220956 1210487 803275.2500 1225963.2500 1284710.6250 1347913.3750 1231797.1250 1265482.5000 1306910.5000 815001.3125 PE(32:1) PE 32:1 900093 1053238 1287467 1294741 1088119 1126326 955439.1250 1010126.6250 953499.3125 1035466.1250 1034098.1880 1119445.6250 948821.5000 1102263.6250 1109364.6250 1106487.2500 1249573 1192872 1024252 1124632 1186010 1086617 1084902 991445 1089687 830155 1027101 1078253 687053.5000 1074362.5000 1090920.8750 1070873.1250 971894.5000 1119637.7500 1098832.2500 759876.3125 PE(34:3) PE 34:3 798377 779013 787218 833044 639080 735670 635584.1250 637110.8125 636952.9375 690074.5000 716179.0625 751598.7500 661245.1250 786793.6250 741866.8125 663360.8750 780266 762699 764431 733611 690638 704749 745025 636657 742354 617520 792058 681627 557827.3125 731873.8125 843472.7500 729491.1875 698320.7500 702175.2500 713285.3750 506190.5000 PE(34:4) PE 34:4 124341.2578 130990.6484 149798.3438 200165.6406 203036.2031 151135.7656 141533.6719 138487.2344 122879.3359 157453.2344 144525.5938 168591.8281 161334.8125 161270.5000 146466.1875 127695.9453 166630.7656 163819.6719 164638.1719 141790.5938 180192.6719 139606.4844 150345.4844 175437.1875 151243.3438 110522.5078 183259.7969 131108.9688 135659.6563 169122.4688 149089.0156 180578.7344 141773.0625 168956.4219 179535.0469 109706.3906 PE(36:0) PE 36:0 1329827 1855455 1656059 769828 1651168 1623840 1768267.1250 1570750 1491787.3750 1504565.2500 1415105 1677249.7500 1492336.6250 1546620 1581242.6250 1586263.5000 1900690 1698402 1368243 1404833 1657444 1697970 1505232 1591849 1596126 1350842 1504306 1511249 1325483.7500 1487142.6250 1649942.3750 1834965 1258898.5000 1372765.3750 1750438.2500 1354445.3750 PE(36:2) PE 36:2 497921.5313 523913.6250 539774.1875 532841.2500 480878.5938 535986.9375 555868 481737.1563 518961.6250 487877.5000 593107.1875 569932.8125 523734.9688 560371.3750 515792.7188 504847.5625 535483.1250 580903.5625 541563.1875 497933.8438 446998.2813 474526.8125 559671.1250 505768.0625 534674.1875 465408.1250 550982.6250 539693.3750 438188.9063 480147.4688 468141.7188 570347.8750 500917.8750 519469.8750 511219.4063 531631.9375 PE(36:4) PE 36:4 3657029 3718581.2500 3968388.5000 4406958.5000 4021816.7500 3963399.2500 3740242.7500 3767439.5000 4123055.5000 3851740.5000 4108572.7500 3622043.5000 3704994.5000 4055474.7500 4170037.7500 3708247.5000 4191260.5000 4209650 4304187.5000 3991960.7500 4165204.7500 3610442.7500 4060229 3835195.2500 3957280 3536056.7500 4403943.5000 4123501.5000 3893001.7500 3776798.7500 4047656.2500 4102278.2500 4051289.2500 3791214.2500 4078742.2500 3388705.2500 PE(38:1) PE 38:1 3302905 3361103 3760926 3717718 2637908 3128124 3229045 3221582.5000 2979328 3096013 2858583.2500 3507799.2500 3145326.5000 3282552.2500 3380388.5000 3471767 3484091 1826451 3180818 1562758 3190224 3095277 3433051 3058750 3017688 2759314 3424111 2898795 2546077.2500 3406017.2500 3127608.7500 3548420 3253358 2941316.7500 3231828.5000 2813776.5000 PE(38:6) PE 38:6 3154567 3420922 3841011 3853052 3023139 3656514 3440639.7500 3289178.2500 3347154.7500 3411536 3590018 3110391.2500 3310885.7500 3729985.7500 3658153 3641543.7500 3798850 4090563 3799518 3654312 3407579 3194485 3565977 3400113 3487117 4055929 3409125 3653392 3101565 3424272.2500 3997273 3821063.2500 3667466.7500 3383000 3568654.2500 3266261.5000 PE(O-38:5) PE O-38:5 5656067 5539762.5000 5348814.5000 6318650 4883808.5000 5806438 6133341.5000 5208719.5000 5091191.5000 5702575.5000 5282942 5288495 4958585.5000 5570033 5260474 4754950.5000 6036074 5732200.5000 5801978 5307496 5472351 5115323 5482222.5000 4740290 5219511 6252891.5000 5925180 5421397 3697785.2500 4963460 5511451 5274104 5330864.5000 5121246.5000 5453943 4372411.5000 PE(P-34:1) PE P-34:1 776591.8125 587885.4375 494516.5625 638633 532242.6250 594504.5625 690151.8750 569706.9375 561997.0625 607743.3125 586206.4375 808884.4375 587097.5625 652495.5625 486875.3750 632135.3125 607707.1250 607343.1875 527007.1875 673591.6250 597667.3125 532462.4375 726105.4375 542746.8750 551907.2500 433225.2500 550126.5625 572230.7500 531806.3750 546225.1250 488433.5313 525560.1250 669361 591197.0625 576290.1250 548194.6875 PE(P-36:4) PE P-36:4 1907516.5000 2042869.2500 2156975.7500 2551389.7500 1950471 961971.2500 1979750.8750 1948743.7500 2026763.3750 2028952.1250 2126358.7500 1940095.2500 1793182.1250 2055251.5000 2163125 2077990.6250 1979620.8750 1965401.6250 2259650 1918917 1985594.5000 1791165.3750 1908873 1765460.2500 1729043.1250 2094043 1943726 980323 1853870.3750 2071311.2500 2067798.3750 1607334.5000 2098265.5000 1926038.8750 2062483.7500 1824057.1250 PE(P-36:5) PE P-36:5 121339.2109 150024.5938 148250.2969 160833.9375 116643.8047 128272.1797 148013.2969 136393.1406 123813.8203 113718.3281 151800.4219 140968.4063 126348.8047 120366.4609 120969.4609 119086.4453 122784.5938 147643.0781 130859.9766 123189.1875 129261.7031 124770.9531 153341.6875 136647.8438 148109.1719 107604.2031 114465.1953 105636.3906 57876.4297 107695.4922 121523.0625 123478.4844 115374.8125 107136.6719 165063.5156 118117.5078 PE(P-38:5) PE P-38:5 3833759.7500 3969338.7500 4251685 4459565 3745788.7500 4360220 4427280.5000 4197658 4377391 4129624 4098725.5000 3773381.2500 3785318 4490712 4245983 3946073.2500 4182344.5000 4678711 4164783.5000 4122003.7500 3421126.7500 3772354 3766374.7500 192381.0313 3701318.2500 4588404 4289894.5000 4026038.7500 3277746.2500 3665682 4389913.5000 4610015.5000 4114115.7500 4045154 4181463.7500 3753390.7500 PE(P-38:6) PE P-38:6 1768122.7500 1669189.8750 1803203.8750 1857717.3750 1484325.2500 2013890.5000 1585531 1775173.3750 1665554.8750 1941588.8750 1743522.3750 1684549.5000 1746273.1250 1976812.7500 1680121.2500 1666025.3750 2133654.5000 2179096.7500 1741826.8750 1897097.6250 1922550.1250 1493659.7500 1744823.2500 1762341.2500 1762598.8750 1985547.5000 1702285.1250 1789371.1250 1304559.5000 1714648.8750 1808854.7500 1763472.7500 1814384.7500 1722544.3750 1885186.3750 1624483.3750 PE(P-40:4) PE P-40:4 279703 257063 278542 288250 273902 264038 305821.4688 288359.5000 304836.1875 330321.7500 284780.3125 273111.3125 264810.4688 271709.0625 300667.6563 235308.5781 281274 281089 269380 257149 286091 269941 317112 302646 266173 246370 258225 252634 190824.5313 277829.0625 260369.2031 352280.9688 298995.1875 304435.0625 284556.4688 301404.4375 PE(P-40:5) PE P-40:5 2868126.2500 2619681.5000 3131373.7500 3183615 2736532.2500 3630288 2820275.2500 3000917.5000 3044382.2500 2882660 2665769.2500 2951002 2633337 3189623 3006888 2786691.7500 3225713 3420923 3125199 2842136.5000 2800189.2500 2667372.5000 2783028.7500 2676787.2500 3073316.7500 3344753.7500 3139550.2500 2743878.7500 1870553.3750 2849805 2760170.7500 2914592.2500 3017995 2675374.5000 3047803 2541887.5000 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1^-sn-glycerol) 109598.8516 108698.6484 93127.6719 130731.8125 135763.7500 143745.2656 151291.7344 113149.3516 99781.2578 127196.3438 100376 78654.0938 108995.5469 130055.2891 128690.7188 119282.2422 92977.7109 104987.0469 80277.2891 101437.5469 126793.2031 151862.8906 147060.4531 118965.4766 124353.6016 92545.8672 128753.6328 96936.3281 169258.7813 151731.3281 165220.3125 156073.5156 126437.5547 107827.4531 128381.0938 89927.5312 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1^-sn-glycerol) 394011.1563 345940.9063 363978.9063 345628.6875 391360.6250 464083.1875 530656.6875 445024.7188 294314.6250 322896.6563 246000.5625 267360.1563 396867.6563 411462.8750 434753.3750 421910.0313 296671.4688 279476.6875 352232.5625 329621.9375 373758.3750 449263.3125 444932.7500 438597.4063 385401.7188 310233.1250 467116.0313 328685.4063 514340.4375 500091.8750 604728.5625 565101.5000 382522.3125 333614.9688 480978.6875 308665.7813 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1^-sn-glycerol) 77348.1250 71115.9844 72494.3594 95154.1172 97887.8359 96557.1953 101724.6641 87104.0938 75786.7344 104423.8047 80583.8672 66181.6406 96344.6875 99540.6641 95272.1094 120958.2578 56230.3125 66436.3594 81121.7031 72220.8672 98374.0078 82067.4219 88118.5391 96836.1094 76474.1641 64985.4648 88394.9688 83607.8828 119802.7813 91776.5859 110699.4219 114130.8828 89882.4844 73544.0703 91885.8594 88549.2656 PG(34:1) PG 34:1 523654.0313 619300.0625 674455 661620 624112.6250 731618.1250 712610 762827.6875 311970.7813 505540.0938 470300.6875 478184.9063 649264.0625 761614.4375 777076.8125 715461.3750 471446.2188 458661.2188 455072.2500 477905.9688 422384.7188 478055.7188 431090 474707.3750 448745.3750 371529.7813 531589.1875 440822.9688 597761.0625 678005.9375 798325.3125 724119.7500 415075.1875 442783.6250 484749.9688 355698.6563 PG(36:2) PG 36:2 450734 603336 562693 611194 601648 703911 651804.0625 660890.7500 460602.0313 482776.5000 493595.1875 493087.4688 577287.7500 674892.2500 693878.1250 614914.4375 470401 459440 432754 429244 389460 461268 402664 426058 455262 396275 534714 466551 555091.9375 629401.1875 738527.7500 683667.0625 433735.8750 451210.5625 442587.9063 393809.5938 Phosphocreatine Phosphocreatine 113155.1016 106961.6641 159122.4531 198883.7031 134241.0313 120086.5781 116211.0938 132492.0625 120797.8516 114047.9531 126973.2500 107692.9219 131416.2344 143953.2656 125023.2578 148312.0781 156322.8594 187661.7031 175893.8750 167605.8125 157477.7500 145518.1563 139243.1719 145924.2969 144853.7656 148938.4375 160111.2188 153437.2031 108177.6094 101072.7031 121192.1719 129748.9453 138873.5000 131562.8281 149145.1563 105534.6484 Phosphoenolpyruvate Phosphoenolpyruvic acid 151093.4688 139740.3125 258779.6875 266729.0938 157812.8594 152195.5625 178212.4375 195351.8594 239759.8594 223535.2031 195623.9688 190585.7344 212464.8125 231455.1563 256481.9375 318173.1875 341599.5000 398544.3438 348941.4688 395488.0625 307312.0313 295916.0625 305083.1250 300222.4688 395245.6875 346069.4688 393838.6875 449750.1563 357652.5938 149690.1563 228797.8594 208627.7188 317317.8750 316759.2813 327444.5625 284420.5000 Phosphophosphinate Phosphophosphinate 95089.8828 137704.7344 120152.0625 119742.3594 76660.9922 120442.1094 115339.8125 89472.3594 97933.6484 111230.4609 113294.1719 116876.3359 91324.3828 145003.8906 112414.7813 91457.4844 83525.6719 111871.6563 127819.8359 90375.8125 95912.0781 152921.7188 113119.9766 101078.6875 104535.0469 106663.0391 135019.9844 138230.6406 96147.4375 100899.9766 113347.2500 102674.0547 87673.1719 125873.9922 149728.2344 77217.4531 Phthalate Phthalic acid 901366 991241.2500 916873.1875 1053834.2500 928054.9375 972759.7500 938709.6875 941436.6250 897781.3750 882678.9375 941328.4375 983392.6875 960534.1875 1032640.5000 1034530.8130 975312.3750 987390.9375 1100675 977728.4375 1033696.6880 923957.9375 1099807.2500 988991.4375 1104261.2500 959393.9375 965234.3750 1013756.0630 1057482.1250 964938.7500 968634.8750 969355.0625 1049159.8750 957773.4375 916575.5625 902888.5625 1009162 PI(32:0) PI 32:0 113574 119722 104787 109675 102131 111587 139798.6875 105314.4063 102438.5234 103547.7109 109284.3906 118263.6250 102005.7500 103323.9531 96947.4219 70078.7656 147571 97525 111131 103109 98711 107867 89163 100259 108460 82106 96009 88158 43236.6484 119325.4844 96762.4219 78329.7891 76100.9375 118346.6250 110256.7188 67074.6328 PI(34:0) PI 34:0 250638.9063 283059.3750 243171.3281 226970.7969 247574.9375 279745.6563 257964.9063 227874.5781 218707.4844 257656.4688 209957.4844 253219.5469 227190.2031 202813.5000 194158.7344 140602.8438 268340.5313 205187.8906 234531.0469 220809.8594 185180.5781 72781.1953 137774.7656 211237.8594 207360.3125 173001.2500 168517.7188 149148.3594 103655.6406 264951.1250 207262.9688 160215.0469 206947.2969 255657.1250 241624.2813 142612.7813 PI(34:1) PI 34:1 395936.6563 411795.5000 370846.2500 334642.7500 362426.5313 438492.8750 396866.3750 339842.9375 337972.3750 395373.8125 360190.9688 403799.5938 335867.8438 343878.0313 310727.2188 256457 432986.1563 323270.7500 322739.4063 369750.5938 311195.0938 467626 300776.6875 320587.5938 300070.1875 294092.4688 337128.1563 266878.8438 156892 431994.3750 306338.3125 242802.8750 339303.2813 219654.4219 308863.1250 234939.9688 PI(36:4) PI 36:4 362966.5625 449398.6563 407900.3438 521331.0625 322483.8125 451023.4688 382520.7813 395856 351586.4688 395224.5313 368466.0625 425544.7500 392326.8750 449887.7813 404988.5625 444609.2813 404208.1563 561904.7500 433831.7500 390663.2500 383040.7813 354826.2188 394256.0313 377368.8125 387750.5313 360624.0938 404985.5625 416579.7500 391761.7500 356793.6563 399516.7188 376039.2188 409990.2188 374335.5313 403825.8750 308954.8125 PI(38:4) PI 38:4 1179148 1435228 1425993 1671518 1229987 1291111 1545754.2500 1438639.3750 1250839.5000 1442054.5000 1466871.5000 1285937.7500 1371305.5000 1544704.7500 1383918.6250 1436332.2500 1609823 1855494 1394631 1598345 1381518 1253275 1582959 1474477 1375515 1211127 1401812 1662350 1407855.5000 1468109.7500 1340330.6250 1414594 1454710.7500 1426163.3750 1559314.6250 1083022 PI(38:5) PI 38:5 192737.7188 263109.3125 260839.9688 304080.9375 211575.2813 230217.9375 297761.5313 288930.2500 238700.1875 262129.7031 254255.5781 221655.5938 272145.4688 261892.6094 288883.9063 265437.7500 357389.2500 325060.9063 254635.3125 286955.9688 212718.1875 246678.5000 316551.5000 265258.9688 246673.6875 230677.7031 241765.1875 275070.5313 232958.3594 266014.0313 274987.9688 250979.0156 260535.2031 261052.2188 312550.8125 200771.0313 PI(40:6) PI 40:6 87737 128842 146159 110610 98372 86290 99614.9609 102647.0859 87594.8359 114347.1094 106580.8047 98755.6953 90266.8750 120031.5156 118662.9844 103170.7031 128215 141632 86197 107167 87915 94943 112908 101763 93827 71160 99250 145745 73525.9688 100319.1406 86425.6094 107864.8516 118660.3984 94844.3594 98282.6406 76736.2344 Pro-Arg-His Pro-Arg-His 105933.6406 116611.1406 129784.5234 147076.4688 100491.3047 129190.8672 129948.4766 151703.1406 111733.4766 120367.5469 146704.4688 132776.4531 128950.1641 145851.7813 155637.7969 153915.9844 126606.6250 122348.2969 142675.7656 143557.4531 116023.3594 160556.3125 137567.5000 137661.0781 138399.4531 124695.6328 129689.0547 188955.9844 146103.9844 127896.3438 145345.7813 170061.5781 141994.5156 140231.5000 140476.6094 126944.4531 Procollagen 5-(D-galactosyloxy)-L-lysine Galactosylhydroxylysine 139355.7031 139581.5469 132414.8125 139232.7188 133122.1406 109556.5625 128160.5234 138717.3281 161935.9844 101067.7031 120756.2813 110590.6406 129650.6094 119194.0703 114683.6016 108820.5391 122222.1563 152017.8906 124828.0078 132473.0469 150546.5156 117536.3906 120437.7578 126785.2578 141334.6406 108845.0859 129020.6563 131112.4844 92114.7969 120772.6328 111602.1250 129190.5156 115171.0469 128246.2969 133167.6094 91780.4766 Pro-Ser Pro-Ser 209191 255857 242004.3281 198961.1406 20924 25637 26575 18099 20299.3184 24205.9082 29438.0020 PS(15:0) PS 15:0 412761.5938 313030.3438 396618.0625 508996.5313 288494.8438 286213.8438 270051.3750 355025.2813 350811.2813 338536.3125 199620.2813 243590.3594 464610.2188 404017.5625 455025.5000 401332.4688 594287.6250 430724.2188 419179.5313 427784.6875 236237.9375 352588.2813 324613.9375 328414.9375 354887.3125 246215.2188 338266.9063 537840.8125 303399.2813 408887.8438 339540.5938 366760.4375 466159.8438 418279.2813 254943.6094 320182.3125 PS(18:0) PS 18:0 108422 139548 211705 194776 117972 134999 162744.2500 137142.2813 110985.3828 96524.8516 129058.2813 155011 124023.7266 179635.9219 193703.7656 175682.5938 138798 144161 149142 152840 141801 203992 188174 183995 151410 142977 151023 187651 147097.6406 133066.2188 166483.0313 179765.1094 137915.6563 187038.9219 154345.2031 153965.0781 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 158444 180170 183084 170789.3281 163000.3750 179008.2188 191209.3281 199341.8281 311926.8438 320881 341711 336273 352571 585503 570209 447242 514398 491660 234255 409471 357936 408316.0938 195877 285530.4063 240118.8125 461812.4063 393245.7188 594831.6250 410684.3125 PS(18:2(9Z_12Z)/0:0) PS 18:2(9Z,12Z)/0:0* 65190 62911 91993 69392 89950 87609 87806.0859 68257.8672 21720.5312 30209.6777 22302.5508 29977.0254 105938.8281 121774.8203 102487.2813 112088.8281 145628 134312 171265 151541 189642 193596 202075 176338 185591 149525 160154 156027 125831.3203 94823.7031 98937.9688 112722.4766 193185.3281 178433.0469 204829.4844 153498.9531 [PS(20:4)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine LPS 20:4 56259 57903 113648 98123 59689 80511 67149.3516 80872.2344 37023.4375 40582.9648 54784.7305 53534.2422 79332.8438 120189.0938 143281.3906 132230.2188 109948 125212 134524 128248 136983 163683 162035 159500 128136 125459 147824 141827 111135.0078 90373.3906 102451.1953 126618.0938 128116.3438 177919.3438 170091.9219 131679.6406 PS(34:0) PS 34:0 955116 1288264 1287444 1429261 1235250 1310564 1338673.3750 1151029.1250 1091384.2500 1247481.6250 1163177.6250 1155944.1250 1297323.1250 1226656.5000 1239235.3750 1112529.6250 1557184 1151624 1010267 1037050 1063529 1159971 1117371 1173437 1041281 961319 1144801 1184644 799009.9375 1204358.6250 1477108.1250 1337870.1250 985088.8750 1078496.5000 1100778 810293.4375 PS(34:1) PS 34:1 853473.3750 1061318.3750 1101511.3750 1202382.1250 1122560.3750 1122272.8750 1094635.2500 1039882.6880 874147.1875 910756.5000 861121.1875 992548.3125 931602.2500 983003.4375 1043629.2500 1045700.3130 1066287.2500 1084797.7500 926572 907008.3125 1024531.6880 981634.4375 960710.3125 971547.5000 919923.3125 816734.2500 1036523.2500 1071775.7500 894073.1875 1219610.6250 1051663.5000 1087959.7500 931555.8750 1125296.7500 911264.0625 885210.8750 PS(34:2) PS 34:2 111531.9922 136206.7188 164443.9063 202798 127392.0625 131884.6719 175432.5625 170835.0313 131841.9688 147692.1875 140486.6719 158631.3750 120994.3828 173804.8750 169019.5938 162528.5156 144835.1250 149324.8281 150594.7031 127823.6172 129397.9766 145322.2344 161671.1875 130316.5703 175580.8750 144953.5938 186528.7969 162118.6250 120592.7031 137705.7188 144193.1094 154468 175914.5938 161041.0469 183898.2344 124651.7188 PS(36:0) PS 36:0 1600982.5000 1888078.5000 2072591.6250 2193273.5000 2283237.7500 2171533 2378630.7500 1966694.2500 1652466.1250 1832943.7500 1681074.7500 1743441.6250 2236567.2500 2199217.7500 2169541 1947725.5000 1842643.1250 1585752.5000 1539380.6250 1619658.6250 1559134 1541824.8750 1621946.6250 1604082.3750 1604191.6250 1198835.1250 1785647.3750 1645948.3750 1570640.1250 1973770.2500 2223214.2500 2395019 1419734.2500 1658028.1250 1539920.8750 1375568.5000 PS(36:1) PS 36:1 3895386.7500 4740172.5000 5661698.5000 5873218.5000 4906536.5000 5138632 5043437 4655331.5000 4223479 4718583 4182123.2500 4847581 4694153 5085424 5047801.5000 4868529 5606667 4982932 4347271 4797692 4536569.5000 4541708.5000 4485636.5000 4403423.5000 4441294 3691117 4771756.5000 5049315.5000 4085523 5171373.5000 5303946.5000 5398197 4256067 4857440.5000 4460014.5000 4119346.7500 PS(36:2) PS 36:2 2287726 2601195.7500 3289704.7500 3212541.2500 2854023.5000 2911474.5000 2921611.5000 2730844.7500 2376253.2500 2678969 2348957 2671958.7500 2688565.2500 2712129 2880371.7500 2933475.2500 3127778.5000 3035983 2609113.7500 2628984.7500 2526169.7500 2450462.2500 2744462.7500 2488329 2629314.2500 2158399.7500 2768236.2500 2945687.5000 2485773.5000 2909951.2500 2877106 2872657.7500 2525721.2500 3023710 2684976 2547789.7500 PS(36:3) PS 36:3 663943.8125 820827.1250 907233.4375 1009103.8750 845773.5625 855413.8125 876154.6250 854108.8125 692436.9375 737942.7500 653137.8750 692272.2500 768117.1250 869114.5625 1003966.7500 878235.6250 906231.0625 872486.8750 699869.0625 740175.8125 772237.1250 771919.5000 844539.5625 756320.3125 889977.5625 633014.5000 833154.1875 873741.9375 706766.9375 894939.3125 865656.3125 910962.2500 699038.5625 849584.0625 749840.9375 651331.6250 PS(36:4) PS 36:4 350778.7813 415809.5625 450112.7500 432578.6875 435344.9063 390601.4063 436709.7813 374633.2813 379082.0625 390074.9375 357551.2813 349002.6875 405750.4063 418783.8750 415097.6563 385193.5938 473738.6875 497322.4063 410476.0938 416804.6875 381942.5000 385203.7500 426170.6563 384255.8750 392772.1250 335878.5313 450658.5938 424387.6563 402517.5625 352438.9688 443952.0313 490215.1875 444555.7813 376257.1250 427791.7500 323602.3125 PS(38:4) PS 38:4 17488898 20694106 23074128 24605196 20518970 21090912 21423902 19491024 19322214 21745710 19601412 21357246 20192792 21333902 22467172 20744686 25827218 23370726 21965692 21181572 21469822 20331922 22006492 20771690 20734316 18077082 21068450 21735252 18727852 22411796 23052204 22463208 19939108 22452632 20852634 17347150 PS(38:5) PS 38:5 2803279 3620380 3932225 4298579 3551189 3448665 3516014.7500 3422966 3347521.7500 3586611.2500 3275299 3595143.7500 3389462.5000 3588271.2500 3653759 3572540 4110663 3827046 3647385 3676255 3716834 3543532 3754804 3640631 3955389 3002579 3656435 3825930 3266252 3612332.7500 3835374.7500 4164397.7500 3316259.5000 3848429.5000 3639809.2500 3001467.2500 PS(38:6) PS 38:6 561585.6250 792697.8750 698342.3125 752257.1875 719776.5625 718247.6875 710486.8125 664484.3750 596976.8125 703010.5000 573781.7500 588322.0625 630925.0625 721985.8125 620475.1250 674388.8750 824793.1875 769077.7500 677494.5000 680050.6250 676386.1250 654096.5625 685719.8125 709295.5000 701832 573122.0625 690571.7500 702428.8750 603720.8750 725272.1250 656309.8750 672882.1875 678084.0625 722136.6250 699988 528821.0625 PS(40:4) PS 40:4 2553360 3014092.2500 3238299.7500 3600684.2500 2879172.7500 3113519.5000 3009977.7500 2691273.5000 2862471.7500 2827425.2500 2842835.7500 2845151.5000 3144812 3222571.5000 3226588.2500 2864216.5000 3572791.5000 3320267.2500 3216291.5000 2998925.7500 3012521 2910273 2899648.7500 3031485 2856022.2500 2418095.2500 2803007.7500 3027467.7500 2420131 3298706.2500 2828264.2500 3063053.5000 2884059.2500 3365929.7500 2989650.5000 2182624.7500 PS(40:5) PS 40:5 7001805.5000 8153341.5000 9213725 9840827 8221534.5000 8509698 8795500 7613395.5000 7634257.5000 8587305 7709452.5000 7727188 8233692.5000 9069675 8691563 8160358 10427668 9213391 8564298 8634882 8303945.5000 8039453.5000 8562047 8201867.5000 8244190 7069105.5000 8535938 8562814 6968735.5000 9130005 8762011 8682163 7836102 8865128 8293574.5000 6275224.5000 PS(40:8) PS 40:8 142715.2969 164237.6719 147672.2969 182736.3281 143168.8750 148689.1250 157935.1250 175329.3438 169920.4375 165135.3750 149688.5781 138889.6406 150136.6094 160432.9531 160483.1875 157453.9844 120729.7031 173807.5938 135547.6250 195004.5625 126515.0625 127816.1406 171954.1406 138738.1094 168706.0625 140291.7188 153396.6875 162776.0938 121131.2734 172329.4688 149728.2031 162909.6406 151173.2500 139149.5625 145562.8281 104689.9922 PS(42:10) PS 42:10 353583 408013 508600 485972 373134 425935 422469.9375 393672.6875 392375.2813 424287.4063 376373.3750 391134.6875 382800.9063 415214.5000 436204.4375 437117.8438 517709 432922 497963 435555 399142 363619 404885 476215 398879 337286 415893 434577 335336.4063 411671.8125 413532.7813 475148.8125 419107.3125 398032.6875 466275.1563 406976.4063 PS(42:7) PS 42:7 146630.3906 140925.3438 139995.5000 163033.7500 184991.6406 168209.4844 154769.7500 156666.7031 140160.2969 130407.4297 143417.9688 139703.7500 142709.0469 146070.8281 152459.5938 166348.5000 146179.4219 214958.7188 134685.4844 151086.9844 173520.4531 142951.7344 158858.7031 146161.2969 131844.9688 155526.1563 155592.6875 166762.6875 106993.2500 125278.1016 147655.5469 132503.9531 131713.8438 177653.6250 139986.6875 116798.3281 PS(42:9) PS 42:9 97458.3828 97120.6797 95049.3828 84424.7188 75088.3750 99091.2891 97042.7266 89711.2188 84279.1250 94160.5391 94201.7500 88923.4062 60467.0742 95926.6562 74982.1797 70304.3750 81689.4141 66315.2578 99026.8438 94963.6094 75355.3281 96096.4062 74650.7422 95402.0469 54251.1406 84060.2969 78310.1875 67251.4219 60609.9453 87393.9531 87544.8906 74026.2734 66901.0469 99376.7734 80243.9219 88944.6875 PS(52:0) PS 52:0 195564.3906 243292.3906 240538.0469 231577.9531 185232.5156 202315.1406 180015.6563 155213.6875 189018.8125 237783.4219 197016.9688 259730.7969 251309.4688 203474.2500 199818.0469 166603.5781 224197.0625 199390.0625 191539.9844 209707.0938 202641.2813 209656.2969 175946.7344 200109.0781 213159.2344 183932.6250 237450.5938 175494.7344 53201.2812 195395.7188 181673.8906 172889.2344 199587.6406 180577.8594 233100.6250 154752.4531 psicoselysine Psicosyllysine 66026.2188 74794.2500 100187.0938 137194.3594 77858.2422 70337.3047 77488.3594 87770.6250 60200.9180 65743.5312 54734.7031 69908.6250 118151.3125 97970.8828 97956.8047 122973.8828 85674.3438 66277.4844 71802.2031 80780.3516 57782.9883 59221.4609 69924.7188 77954.6875 53852.6172 70484.1875 96189.6094 98688.8203 115560.5391 97201.9922 114639.1094 112961.5859 63696.0938 60822.6719 62129.1523 71935.0469 Psychosine Psychosine 89629.2734 102068.2109 113825.2656 104360.5156 109962.1328 105209.2422 112516.4922 91584.8359 137414.5156 121123.9766 110712.6875 113539.5469 85633.6797 95577.1562 93163.7109 79785.8828 110102.1797 117516.8203 109768.2813 111598.7500 131913.1875 129824.6797 110966.2031 136505.1875 117236.9297 111608.7500 116064.7344 111807.5781 94894.3516 96173.1250 94215.4844 81509.6719 116768.4219 129722.3359 136131.5625 109162.2031 Pyridoxal Pyridoxal 237866 240651.1406 285752.3750 297034.0625 250033.9688 242170.7188 255865.6875 301319.4063 286125.2188 183174.5781 264313 237628.3125 343287.0313 355624.4688 350586.1875 470758.6563 357657.7188 387450.4688 354244.0625 407552.1563 323398.4375 320273.6250 384742.5938 311697.3125 405218.2500 361804.3750 380428 480388.4375 684496.1250 314580.4688 458369.6250 382020.9375 348197.7813 378737.1250 309393.2500 243421.4531 Pyridoxine phosphate Pyridoxine 5'-phosphate 181259.2656 205949.9375 223820.5938 230672.0625 228052.3125 218854.7031 203451.4688 198612.3750 211875.3125 218508.0938 198683.5156 219627.9844 206095.7031 216824.0625 219524.4063 204142.9531 246727.0781 225475.3750 211339.7188 245831.6094 188166.1250 172198.3750 204241.3594 191993.4688 215174.4844 194289 204710.2500 193101.6719 167945.6094 204857.4844 196912.8438 197353.5313 197996.0625 184584.5469 236427.6250 153012.3906 Quinate Quinic acid 752184.5000 979803.7500 1199442.6250 1264668.5000 925509.4375 1117958.3750 1146922 1224026.3750 1042126.2500 1188189 986252.6875 1089523 1257762 1311995.3750 1283268 1317135.5000 1179847 1441157.8750 1354782.2500 1280230.7500 1051314.1250 1007206.3130 1069659.8750 1106679 1326627.1250 1199980.8750 1570041.7500 1546748.1250 1044136.6250 1129149.2500 1441091.2500 1364053.1250 1012489.8750 1308223.5000 1255969.8750 1025477.2500 (R)-2-Hydroxyglutarate 2-Hydroxyglutaric acid 7753383 8929735 9807050 11469873 8846269 9131615 9382865 9168196 9953741 9005027 9693138 10023596 9611902 10193522 9698585 9717432 10084295 11421776 10026057 9807834 9769458 8911788 9202590 8620652 9595850 8956731 10152698 9953259 7140369.5000 9102709 9010697 9534687 9562626 10036561 9898328 8654215 Resazurin Resazurin 68343 103533 73239 64711 63964 93562 91016.2812 83664.7578 65124.3359 88617.6016 80374.2188 78633.0781 63122.4023 103260.4219 85644.4609 70734.9688 65295 92168 93762 105654 76288 113648 93492 73351 65839 65192 97490 86094 45655.4258 71511.9297 86706.4531 89669.7031 68127.8047 104394.6094 130125.3516 54101.0547 (R_R)-Tartaric acid Tartaric acid 363120.9375 365598.0625 469809.0313 411122.0625 352368.8438 373373.0313 421045.9063 392531.6563 408407.2500 360770.0938 410651.5313 413664.7500 427317.8125 451350.5313 397018.4063 434662.0938 389183.2500 412634.2500 413796.8438 357883.0313 403529.3438 385171.5000 377077.2500 367124.8125 381079.0313 393080.6563 425488.5313 428320.6875 367214.8750 333243.6250 433951.8750 407998.1250 421116.8750 417659.2188 403980.9688 437020.2500 (S)-1-Pyrroline-5-carboxylate 1-Pyrroline-5-carboxylic acid 42925.4883 47794.7109 107441.2422 129392.5703 49917.4297 54110.7109 61151.1445 62083.1562 64405.9883 69833.2578 56614.1797 62855.5273 73206.5547 115107.8125 118917.3047 159042.5781 82127.4922 105271.6875 107324.0547 115242.8984 56119.6523 64815.5273 65566.8203 57947.3867 79661.0156 106321.6250 93427.3125 126789.3828 149206.7969 79755.8672 87887.4219 105356.7891 84271.1875 107845.4766 70766.5703 74750.8203 (S)-2-Aceto-2-hydroxybutanoate Acetohydroxybutyric acid 122540.5156 140154.3281 181851.5781 187951.0156 138531 127589.0469 164481.0469 194962.2969 159701.6406 143934.0625 133833.0625 139037.1250 176767.3438 179871.5938 192393.7813 191631.5469 180702.2188 186258.4219 184939.7813 165365.6563 156529.6406 171733.7969 135868.9844 146919.1719 171819.8594 169228.3125 177964.8438 204538.1250 150164.5156 166158.5781 218727.3906 198043.9688 160487.5625 189815.5313 166938.8438 180224.3906 S-(2-Hydroxyethyl)glutathione S-(2-Hydroxyethyl)glutathione 245954 241945 306769 358839 261294 252713 210041.1094 213896.0625 289120.3125 304811.3438 164642.5625 159153.4375 288329.9688 385769.4063 309601.7500 274291.5313 352743 345913 324302 328869 247565 212489 224891 255724 283810 203037 261300 258827 175693.8281 242894.9844 305383.3750 317631.5313 261935.7031 227708.2031 271120.6875 129405.0547 S-Adenosyl-L-homocysteine S-Adenosylhomocysteine 433216.1875 572623.5625 597930.1250 631196.6250 369317.0313 420086.6563 442149.0625 433932.2813 422409.1250 423115.1875 344758.5625 394318.9688 583781.5000 610572.5625 664682.1875 645004.1250 369629.7813 403499.3750 346578.4063 392158.2813 317100.5000 363941.7188 404697.7813 405594.5938 382032.2500 333616.6563 380276.5625 382152.3750 479176.5000 539056.8125 597356.8750 668500.1250 377004.0938 414156.9063 405679.4688 339665.1250 S-Adenosyl-L-methionine S-Adenosylmethionine 749425 1003499 1106122 1116124 1158166 1197815 1147328.8750 1030884.3130 1502443 1522546.2500 1155076.7500 1263850.2500 1137441.6250 1188731.3750 1117349.7500 1290675.6250 1221928 1214623 1019612 1101765 1195621 1122797 1277517 1192110 1266456 1072939 1292401 1274507 1052734.6250 1041906.3750 1098795 1125333.3750 1218222.3750 1254138.5000 1215810.2500 938761.5000 Sanguinarine Sanguinarine 53712 70555 151473 134921 83087 62321 78401.4531 112180.5000 59525.9844 70955.4766 58526.8633 90192.0703 127114.8516 146320.8125 134111.7344 183210.7813 123176 145187 121625 150714 66346 73443 83210 92037 133378 88782 130403 121641 71442.2109 112350.6484 132953.6875 131883.9063 58003.5195 112037.0859 85492.8828 94211.4688 (S)-Dihydroorotate 4,5-Dihydroorotic acid 1732542.7500 2403039.5000 2576687 2748715.2500 24959.1211 21295.1289 32072.0020 25197.9824 13169.2295 24995.8379 17329.8672 24500.3730 31086.4570 41568.0703 28699.3496 29682.5605 22388.4219 22361.3691 16652.7383 17475.2441 23783.7578 18890.0254 24642.2598 19685.8750 23675.2168 24413.6445 24887.2656 32039.0645 19862.8555 27943.7090 27288.5527 29364.9492 21896.9219 25302.9062 24513.9824 26906.5312 Sedoheptulose Glucoheptulose 77223.7500 79782.1094 101219.4219 90342.9609 94015.7969 80091.2031 80835.4219 79692.3047 92360.8047 91852.7969 84636.9609 86919.7578 84616.8594 82219.2344 89258.5781 85886.8516 80520.8750 95397.2422 77614.5234 87452.9375 84340.5469 88252.2812 81579.3906 78650.5781 93069.8047 72014.2500 90861.3750 75100.0938 59469.9453 79858.6562 79258.5156 85463.6641 84878.7969 79679.2891 96054.5312 66454.3438 Ser-Ser Ser-Ser 81068 89901 103130.8594 111023.6641 Ser-Ser-Ser Ser-Ser-Ser 154121 181324 195490 196184 Slaframine Slaframine 3322022.5000 4004072.5000 4215834.5000 4157829 4719048.5000 4036844.2500 3914605.7500 3751647.7500 4442055 4111233 3839935.7500 3736538.7500 3958358 4271295 3748818.5000 3937690.2500 3987614 4375120.5000 3498763.7500 4339753.5000 4091515.7500 4140242.5000 4075509 4772663 4285050 3187527.5000 4558730.5000 3350856.7500 2596961.7500 3364579 3684673 4409587 4023091.2500 3789312.5000 4171684 3277933.5000 (S)-Malate Malic acid 4375725 5548765 6326564 6334984 4526404 4499927 4836935 4559396 4879529.5000 4847825 4414780 4929227.5000 4545849 5343045 5156748 4989336 6078925 6186434 5721119 5970013 6237205 5761163 6726863 5981874 5512715 4789863 6362506 5692576 3259958.5000 4781930.5000 4483829.5000 5297174 5328126 5720570.5000 5766955 4797066 SM(d16:1/22:1) SM 16:1;O2/22:1 926967.5000 956460.8750 1010082.5000 1187077.2500 887703.6250 1309083.6250 1051920.3750 1095092.5000 1050844.6250 833509.0625 1138283.8750 998362.0625 1011729.6250 1037867.2500 863678.0625 843485.1250 1129977.3750 915116.8125 890630.1875 996718.6875 942547.6875 1002638.5000 916602.1875 946251.8750 1014778.6880 822550.4375 677065.6250 843168.4375 656663.7500 867190.0625 808225.3750 927755.6875 937726.5625 949532.1250 1116423.2500 782909 SM(d18:1/14:0) SM 18:1;O2/14:0 5760135 6455262 6227603 6638737 5842840 6688943 6143984 6118130.5000 5834522 5440721 6447905.5000 6375668 5276129.5000 5892135.5000 5763555 5109746 6011745 6486999 5785835 5450450 6247111 6762596 6176458 5969247 5356836 5198950 6154606 5026979 4819568.5000 5468440 5318871.5000 5853034 5222699 5397766.5000 6096260.5000 5428292.5000 SM(d18:1/18:0) SM 18:1;O2/18:0 5104636 4989871 5870430 4960641 4794713 5258852 2753247.7500 4624769 5511852.5000 4479292 5276812.5000 5300359 5038764 4402487 4479658.5000 4268744.5000 5495724 5097983 5086588 5021525 5647720 4636390 4978049 4542625 4260910 3835022 4307018 4568496 3057613.7500 4682104 4314476 4930044.5000 5194724 4630407 4784547 4561173.5000 SM(d18:1/22:0) SM 18:1;O2/22:0 4033015.2500 3998744.7500 3787834.7500 3769523.5000 4194037.5000 3980538 4261083 3562217.7500 4036478.2500 4050375.5000 4746671.5000 3894708.7500 3440395.5000 3205485.5000 3182340 3214090.5000 3893581.7500 3738908.7500 3647437.2500 3239734 3934305.2500 3874303.7500 3634032.5000 3473198.7500 3247409.5000 3668375.7500 3077634.7500 2904334 1776120.6250 3333808.7500 2116640.7500 3502854.2500 4196235 3540197.7500 4141302.2500 3339939.5000 SM(d18:1/22:1(13Z)) SM 18:1;O2/22:1(13Z) 3488109 3298664 3678738 3678490 3241618 3439536 3514196.7500 3066436 3639264.7500 3267992.5000 3349522 3366645.2500 2884862.2500 3173166 3352259.2500 2492791.7500 3809950 3855198 3350956 3023927 3594624 3092684 3598261 3191327 3169737 2834342 3127962 2936256 2097850.7500 3154505.7500 3094046 2995283 3512722.2500 2981533.5000 3237561.5000 3043803.5000 SM(d18:2/22:1) SM 18:2;O2/22:1 504278.4375 397871.3438 449417.8438 488513.6563 355568.9688 439073.3750 494015.5313 463514 384265.6563 495749 540017.4375 548419.7500 491504.0313 516612.5313 434113.9063 365318.9063 455476.8438 442510.0313 443831.6250 430352.2813 490590.5313 438345.0938 444015.5313 476017.1250 526663.5625 475386.7813 416112.5000 374025.6875 383912.4375 486061.4063 610327.8750 516248.3438 491316.6563 430903.8125 384140.6250 540513.3125 SM(d18:2/24:0) SM 18:2;O2/24:0 13962567 14151603 14914028 15358832 14020405 14415451 14235381 13442835 15119926 13776723 15345502 14541228 12999061 13057006 12277760 11122793 16898698 13823215 14505764 13006126 14703213 14226551 13895592 13674548 12435298 11289571 11561230 12135430 8998441 14392315 12546412 14174951 14815636 13218137 14005719 12125199 SM(d18:2/24:1) SM 18:2;O2/24:1 4606550.5000 4711745.5000 5542192.5000 5113488 4738411.5000 5127777.5000 5469334.5000 5125465.5000 5047276.5000 5059927 5164413 5007786 4947475 4868371 5383780 3955987.5000 5961499 4689758.5000 4913335.5000 5298421.5000 5021528.5000 5260945 5386150 5689535 4560376.5000 4375767.5000 4372910 4775863.5000 3190201 4913042 5130289 5146059 4912996.5000 4782740.5000 5095393.5000 4206765.5000 SM(d34:2) SM 34:2;O2 5488488 5416293 5318378 5398268 5172677 6339741 5186747 4720819 5162973.5000 4977794 4953492.5000 5228041.5000 4497484.5000 4425999 4576383.5000 4226709 4658862 5762337 4498936 5318797 5196349 5286387 4790622 4931460 4321778 4440913 5012356 4199845 3165565.5000 4342579 4479353 5054771 5096657.5000 4505607.5000 5740918.5000 4547430.5000 SM(d36:2) SM 36:2;O2 2259881 2518651 2991545 3448810 2902217 2818524 2781976 2993100.7500 3065148.7500 3392646.2500 2504058.2500 3176434 3553767.7500 2977092.7500 3299508.5000 2875398.5000 2924031 3112978 3408077 3467887 3080831 2882582 3187400 2960822 3035454 2491449 2708324 2849661 2541782.5000 2952415.7500 3344931.2500 3175878 2981414.5000 2887643.7500 3687026.2500 3096395 SM(d38:1) SM 38:1;O2 3130834.5000 3331369.7500 3414531.7500 4058356.2500 3322567.7500 3371589 3389978.5000 3227173.5000 4309820.5000 3772445.5000 3314564.7500 3611813.2500 3418698.5000 3400870 4035178.5000 3581222.7500 3577793.7500 3685566.5000 4108449.7500 3642964.5000 3668985.7500 3694537.7500 3526512.2500 3467695 3274195 2935957.7500 3315618 3102644.7500 2676701.5000 3569863.2500 3796006.2500 3772328.5000 3203362 3695167.5000 3833214 2869401.2500 SM(d44:1) SM 44:1;O2 952774.3750 1067145.1250 1066384.7500 1011985.7500 955249.2500 1221684 1087659.1250 1011280.1250 1062880.7500 1040350.4380 918427.1250 1077695.1250 1033107.5630 1040544.1880 960609.4375 839421.1250 1030446.3130 886998.2500 1028732.8750 1088524.3750 966475.4375 1176043.7500 981767.6250 1064306.2500 1010749.3750 869442.9375 906623.4375 819093.8125 287033.8125 1058886.5000 1031147.6880 908036 1053862.6250 1017637.2500 1068653.5000 643480.1250 S-Methyl-5-thio-D-ribose 1-phosphate 5-Methylthioribose 1-phosphate 47634 65102 114384 117254 96650 90683 113367.8828 195785.8438 47703.5820 58297.1992 33236.6172 39874.5234 274218.9688 313517.9063 317388.3750 321100.5000 70338 63779 71691 81849 37129 38523 56155 56271 77983 93680 83252 74699 260090.6875 287018.6875 331013 355320.0625 54801.7266 62277.1289 57250.6211 54548.0039 sn-glycero-3-Phosphocholine sn-Glycero-3-phosphocholine 5634807 8222841 7458744 9309816 8438329 9116257 8291659.5000 7499657.5000 6660046 6342649.5000 7835346.5000 7402510 7220555 8611042 8240938 8014684 9596614 10525798 8245443 8699275 8472952 8183248 8895429 8596514 9543720 8364835 9205313 11447904 6147658 7053033 8317443.5000 8950165 8432479 8396111 10198924 7939434.5000 sn-glycero-3-Phosphoethanolamine sn-Glycero-3-phosphoethanolamine 222665.4375 259944.0938 327098.4063 379102 315774.5313 352115.8438 313378.7813 288734.9688 310452.7813 292983.7188 264385.0313 279200.6563 283535.1250 261540.7813 309367.7500 299758.7813 306225.1563 320286.2500 304398.6563 329735.0938 332886.0625 292882.1875 293621.2500 326280.1250 343461.7813 280993.2188 338956 309057.5625 237804.9219 276713.5938 309720.6875 334935.7813 343363.7813 327856.7188 326346.2500 274375.6875 sn-Glycerol 3-phosphate sn-Glycero-3-phosphate 2577010.5000 3157862 4031157.5000 4443140.5000 2926616.7500 2850915.2500 2935701.2500 3030684.5000 3349789.7500 3339367 3116829.2500 3572549.2500 3497648 4224995 3676536 4117547.2500 6364201.5000 7005971 6009161.5000 7664190.5000 4988905.5000 4911767 5146630 5212177 6443800.5000 5895168.5000 6014752 7549901 3192786 2864695 3473872.2500 3250283 5226975.5000 6351104.5000 5771408 4900948 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine Cer 18:1;O2/16:0 918352 887322 797786 831663 963633 934073 980264.8750 751029.5625 1040403.3750 1043334.1250 1041176.1880 786150.6250 633897.3125 711598.0625 617139.1250 617162.0625 838501 874811 904066 847838 913485 617117 776644 733142 789268 592118 885522 473201 324955.2500 725416 621349.6250 709131.5000 782849.8750 702672.8125 876520.8750 582643.8750 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine SM 18:1;O2/16:0 39534456 43053044 43915528 40864224 37527632 44945000 41885580 36913752 37332020 38097540 41537536 41174900 33264114 36919752 36129648 31288930 40065756 40268496 37723040 37253844 39280708 40204808 40825556 38346448 33810224 32032526 35780880 33441212 23866836 35872504 35088092 36458196 39632244 36303392 38883488 34098476 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine Cer 18:1;O2/24:1 3403669.2500 2933488.2500 2393116.2500 2393338.7500 2788352.5000 3428297 2801609.5000 2499932.5000 3018202 3323600.7500 3045128 2474855 2259600.5000 2276807.2500 2004696 2048860 2678027 2480574 2545152 2231876.5000 2967405.5000 2104384.7500 2401681.5000 2297008 2505348 2508194 1933727.7500 1827389.6250 558675.2500 2245777.7500 1959510.8750 1937833 2764037 2228014.5000 2792109.7500 1884385.8750 [SP (24:0)] N-(tetracosanoyl)-sphing-4-enine-1-phosphocholine SM 18:1;O2/24:0 7172906 7088077 6332677.5000 6300813 5625856.5000 6679642.5000 6504287.5000 6253922 6653199.5000 6695472.5000 7035113.5000 7423614 5650110 5379723.5000 4992817.5000 4454243.5000 6759006.5000 6237082 6173550 5484335.5000 6671689 6205611 5647718.5000 6223438 5345716.5000 4869174 5019775.5000 4776179.5000 2255287 6255457.5000 4867247 5406447 6883312.5000 5473240.5000 6464556 5902445.5000 [SP (26:0)] N-(17Z-hexacosenoyl)-sphing-4-enine-1-phosphocholine SM 18:1;O2/26:1 1475637.8750 1686726 1819642.3750 1864130.5000 1572823.6250 1703342.2500 1821691.5000 1693897.8750 1736091.5000 1621629.6250 1440855 1800560.3750 1544843.5000 1770670.3750 1605007.2500 1607102.1250 1914326.2500 1535010 1613769.1250 1743628.8750 1428581.6250 2032163.1250 1639833.5000 1728516 1656727.6250 1473456.6250 1780577.6250 1470055.8750 742707.3750 1709461.2500 1602431.5000 1611236.1250 1830464.5000 1655318.8750 1718725.5000 1248857.7500 [SP] Sphinganine-1-phosphate Sphinganine 1-phosphate 296134.8125 330578.1875 374349.0625 398394.3750 361216.9688 359625.2813 414241.6250 349936.2500 349953.7188 383319.8438 285738.0313 291685.8125 369753.2813 370850.1875 383530.7813 376683.2500 440843.5000 500142.1563 395914.5000 378900.3750 397270 386212.1250 392607.4688 371760.4375 389057.2500 349664.5625 388749.3750 400929.7188 327220.1563 384626.3125 440152.0938 360972.8438 445150.1563 365027.7813 379680 319904.1875 S-Sulfo-L-cysteine Cysteine-S-sulfate 23584 12305 38801 56479 13416 6278 12545.5967 14009.1924 18969.3848 10591.7109 26360.0645 16238.3838 34740.3906 46476.7344 40064.9453 62728.7461 30987 89534 34192 46590 16557 18232 19131 16993 15109 38951 94959 91778 48552.7500 51808.2383 41815.9883 22913.4297 13863.0732 48639.7617 13959.2070 55550.7383 [ST] (5Z_7E)-9_10-seco-5_7_10(19)-cholestatriene 3-Deoxyvitamin D3 803522 310151 252758 472463 893486 263957 257513.1875 262766.5625 353936.9063 585467.3125 280974.9375 266886.3125 572963.2500 267771.1250 358964.8438 345395.3750 325850 293312 322167 290139 1184512 299309 284500 278717 1443425 1273412 282158 316798 284288.9063 312806.0625 351795 290150.8438 1193919.2500 335794.9375 276443.7500 372218.7813 Stachydrine Stachydrine 593616.2500 628454 607889 717034.6250 535303.0625 608677.7500 619052.4375 572245.1250 653197.5000 644958.1875 551274.3750 570605.1875 569828.2500 638758.3750 617673.2500 593004 577175.3125 608417.1875 549363.5000 595296.6250 545328.5625 597737.6250 569174.4375 672783.8125 637176.3125 621287.5625 681207.0625 624538.8125 453321.5313 527407.6250 585529.8125 551367.5000 521088 549440.9375 668003.1250 565133.7500 Stearoylcarnitine CAR 18:0 4793591 5213383 4893031 4874898.5000 5475068 6292152.5000 5005960.5000 4194135.2500 5978097 6083573.5000 5609439 5361860.5000 4709382 5299310 4315396.5000 4152665.2500 5079456 5416127 5106236 4553658 5896302 4912259.5000 5211389.5000 5012302.5000 5166804 4089556.5000 4660987.5000 4263846 3502705.7500 4848170 4368309.5000 4441853.5000 4767872 4805998 5730650.5000 3943321 Succinate Succinic acid 202383.9063 250386.5156 256370.6719 286162.1563 230291.9688 232620.0313 287650.5313 254440.1406 173181.0625 143335.8438 147311.5625 165095.0938 325478.7188 338727.4063 320970.5938 325700.5313 213354.5469 221769.1563 209569.7813 200777.6875 211503.4844 213433.4063 208174.8906 182514.4063 243526.6719 196678.7188 230831.2500 248993.1094 297727.2813 312419.7500 332726.5313 354859.0625 214215.9688 215260.0781 230415.2969 203107.3906 Succinyladenosine Succinyladenosine 63466.5117 121937.6328 207740.3594 221547.3594 141418.5000 114508.8203 97623.7812 125987.3594 131354.4063 119574.8828 143265.1563 149010.8281 177027.3594 229332.2031 259221.6094 274269.3125 177373.3281 259893.9219 228985.7656 256522.2344 127438.5234 143326.6094 120575.7969 123683.3281 165543.6563 176674.2188 183458.6875 257656.0781 190422.3438 134872.3281 155579.7031 144888.9688 130675.0313 256226.3750 185157.4844 191054.5781 Sucrose Sucrose 39105.8438 42252.0273 41320.5352 38080.3555 34896.4727 46214.1719 37259.9492 40451.5000 39348.4844 36932.3828 40222.9805 34709.0117 41938.7539 39376.8594 42902.4805 40047.6836 45340.8828 40371.9141 43374.7812 42531.3398 77603.0859 86668.3516 78370.6484 72087.5156 37411.5391 41371.9688 42368.0898 61243.3672 40071.7227 56677.4141 50931.3438 57529.0898 36757.0078 42030.5859 36471.3164 44539.9727 Sulfoacetaldehyde Sulfoacetaldehyde 43274.2773 67472.9922 101662.0391 115784.2734 49150.3125 50498.8594 49524.7266 64587.5117 64133.8203 47006.1562 74668.4375 80559.1328 93156.6016 105025.6172 102903.6875 128222.0703 72182.8828 101163.6719 80482.3750 96070.6484 43734.4492 47119.3008 73704.4062 42882.0312 79320.5547 86644.9297 64527.2070 102771.6094 52010.2969 50016.6953 57672.4023 63840.0430 50803.1328 92943.1797 61694.6602 102232.5234 Taurine Taurine 1863012 2951921 3350163 3654349 2813224 2415544 2487863 2522661.7500 3656852.7500 2530145.7500 3639009.2500 3524656.2500 3352502.7500 3833831.2500 3286498.2500 3562964.2500 3301634 3900999 3429478 4026182 2698060 2954866 2772263 2542394 3079365 3699044 3446222 4037992 2610682 2470076.2500 2938061.2500 2364636.5000 3022005.7500 4241415 3244592.2500 3648333.2500 Thiamin Thiamine 466082.3438 597340.8125 863684.0625 761953.5625 524787.5625 598294.1250 492313.6563 579673.3125 625106.5000 555873.2500 609237.8125 570787.6875 811203.6875 855315.1250 754614.1250 955794.4375 636279.6250 841647.8750 621542.6875 724348.5000 405805.8125 463800.0313 443580.0313 411529.2813 509593.0313 762601.0625 601205.5625 821745.8750 767826.5625 576317.6250 582452.0625 682616.5000 545511.4375 784290.1875 568723.5625 659453.0625 thiomethyl glutamate 89605 119042 130809 132784 111728 107068 111304.8047 106900.5469 122634.6797 103528.1094 123032.8359 107845.3281 117367.1797 148382.2500 111549.6172 102791.3672 101708 120520 117906 112675 110461 110345 122582 100821 114382 119024 125594 134765 119669.4844 101512.0781 120908.6563 110494.8906 121123.1406 139502.8125 112964.4844 111726.9375 Thiourocanic acid Thiourocanic acid 21123.8203 12104.1807 33576.0352 19833.5117 31474.6621 23880.8926 50869.2422 47427.0586 46394.0820 22000.2871 33871.2031 63016.7227 35828.9258 42706.1992 17170.8926 19560.4160 26248.0293 9414.9824 18187.8516 10312.7383 38859.8008 27226.4062 112685.3438 48052.9766 50809.4180 44568.7812 42960.0586 38687.0039 Thr-Pro Thr-Pro 309975 392900 335542 432799 295003 278809 293916.5938 240493.6406 35394.0664 41157.2656 30233.7051 25718.6367 357273.3438 343274.9375 319731 279403.7813 30955 40545 44794 31030 32020 65573 29022 35321 46489 34495 40783 59620 219547.2656 277020.3125 264745.2500 289058.8438 48703.5859 68739.7266 37513.2344 57267.3789 Thr-Ser Thr-Ser 118997 122983 105229.1016 121138.7344 Thr-Thr-Ser Thr-Thr-Ser 115305 93678 99310 103470 Thr-Trp-Cys Thr-Trp-Cys 139361 151115 206886 223130 183859 197234 173189.8125 167778.2344 190141.8438 187879.7500 144379.1406 198889.4688 168770.3438 182612.6250 193861.1250 214470.5156 225535 214013 186863 203468 151656 155604 167143 169216 199211 141379 136409 164925 199424.7031 158810.5000 232164.2969 204131.1250 149999.5469 159401.2969 184632.0781 110779.6641 Thymine Thymine 31455 34584 67955 25260.5586 46408.6875 38869.1133 24194.0469 31026.2832 69890.5312 128068.8750 38957.8594 66438.4844 44862 43043 35594 51061 33479 101029 50247 66811 45878 88359 61162 67994 116768.8125 34274.8516 70671.4062 83223.9141 73921.4531 101739.1094 89292.2969 54241.9609 trans-Hexadec-2-enoylcarnitine CAR 16:1(2E) 312756.4688 477572.7188 330691.4688 314246.5000 388952.8125 505807.1875 393319.3125 299723.2500 449570.2188 362553.1875 360916.7500 458570.7813 394099.6250 281407.0938 279394.7500 343787.4375 326557 323697.1563 395719.2188 419876.5313 501371.9375 445326.6250 459439.4063 480255.9375 418202.2500 364100.1875 384040.4375 401033.4063 237098.8281 261428.1094 337708.7500 372727.7813 534634.3750 410663.2813 335009.5938 336416.5625 Trp-Ala-Cys Trp-Ala-Cys 93517 137851 188783 199489 120262 135923 150723.0938 150704.9219 167210.0625 190167.8281 128455.9688 131614.0469 209623.6406 201050.0469 230093.1406 206824.5469 212809 224727 182998 222627 168300 180376 182929 144303 222967 166237 228893 205902 173561.7813 152040.2969 197703.3750 191223.0156 211186.3438 183090.0156 213137.5781 130835.8984 Trp-Trp-Ser Trp-Trp-Ser 12803267 19009446 36597752 32955318 7830742.5000 15617134 13112593 11107427 13012697 12183151 29126476 24861916 25274122 32285560 31879018 35082792 26875600 33730292 29511210 32680152 5096996.5000 7078509 6746655 6030692 17739228 30107866 19783850 33657620 21038228 9602011 21029642 14021830 11761908 40260696 15818685 34657668 UDP UDP 267228.4063 283058.5625 389934.1250 397187.8438 319274.4063 312213.2500 313516.9375 335215.6875 341173.0313 352139.2500 279989.6563 307061.8750 375486 372048.6563 361855.1875 383421.8125 383271.0625 469966.5625 396751.1875 466625.6250 399177.8438 372545.7500 367094.7188 371590.0625 428159.2500 350526.0938 364485.9375 392800.5625 348586.2188 324494.7188 335006.8750 377575.2188 394287.8750 373098.9063 377249.3750 261452.1094 UDP-glucose UDP-glucose 1420200 1612500 2397845 2446549 1723064 1772862 1849133.6250 1918711.7500 1999082.3750 2084290.7500 1525564.1250 1737575.6250 2183231.2500 2413327 2528788 2603480.5000 2526929 2527184 2463565 2770518 2150868 2110226 2086492 2321044 2535540 2129877 2469857 2686030 2535497.2500 1892323.5000 2305254.2500 2383788.7500 2263698 2245490.5000 2226270 1588806.1250 UDP-glucuronate UDP-glucuronic acid 20245.1074 25683.6738 57819.4570 47460.3828 28021.2246 22513.1406 29006.1602 40937.4570 38846.7227 38250.3320 31830.0352 26029.9707 58814.7852 55696.8320 70306.6797 93930.7578 73645.7109 78845.6562 58761.0586 77962.9609 43177.0781 46688.7148 49187.6445 45745.8164 80215.6484 72151.7656 68556.2109 91863.1641 146045.4531 42529.0352 62519.6406 63233.7344 52755.7148 62008.8594 47380.3125 46493.6836 UDP-N-acetyl-D-galactosamine UDP-N-acetylgalactosamine 1377659 1530057 2209470 2111996 1705245 1786438 1786397.3750 1735737.1250 1623058.8750 1681139.2500 1563574.7500 1797424.3750 2250090.5000 2307707.2500 2325523 2341232 2393953 2387240 2188170 2377330 2218631 1787111 1953581 1946507 2184112 1682967 2065021 2212831 2263486.2500 1719079.2500 2242269 2247416.2500 2066037.1250 1939409.7500 1908990.3750 1311903.3750 UMP UMP 45373 50433 42741 55108 314037 330383 329285.5313 296487.0313 51219.8164 43671.9531 79534.0391 48268.7188 150657.9063 177636.2344 130304.7500 155118.2813 125065 145159 110631 99220 91498 92326 105526 87203 99564 101458 92508 126436 153791.8906 135420.5469 141556.5469 156548.9219 85609.2266 108901.0469 90720.1016 99197.8438 Urate Uric acid 38431 41022 122228 104184 51963 47466 36161.0469 46112.7617 118641.3906 122003.8594 34872.7422 23507.7969 137894.5000 153466.5156 159160.2813 301701 173689 176366 137077 158146 73243 55090 59192 56398 184460 100974 110252 126922 938084.3125 113338.3984 233512.0781 189867.2031 118469.7188 139268.2031 147155.1406 vanillylamine Vanillylamine 516086.7500 614334.8750 796743.5000 803500.6875 606698.5000 660091.4375 624358.7500 571468.8125 543454.5625 735863.5000 458093.7500 565180.6250 546236.1250 697305.9375 820210.5000 746925.6875 484642.3438 779360.6250 626741.7500 798527.8125 652670 499668.2813 557196.7500 767934.9375 670760.2500 456711.0313 647348.2500 669118.9375 924800.3750 534125.0625 728222.5625 753554.2500 595600.9375 606515.4375 605074.2500 486753.0313 Vicine Vicine 98909 91278 132639 127878 99987 117363 86728.1719 128875.9375 119852.6094 116634.8359 101217.5234 144952.8281 135181.5469 124913.6641 117959.6094 127846.8281 118738 122813 111955 130358 137448 118422 142129 132626 149620 119616 125248 116216 88014.6250 119826.5234 112655.4609 147640.7500 141200.9688 113962.7500 127422.1953 97900.1250 Vinylacetylglycine Vinylacetylglycine 55834.2344 75192.1797 111362.4141 145679.7500 98495.5156 86391.2969 88219.1484 82804.5156 125457.9688 87110.2734 83101.8438 96156.2500 122940.8672 126814.5000 110538.2656 101435.6719 116568.6875 101562.1719 48180.7344 113609.7500 109345.1719 99265.8672 90998.3047 114731.3906 110048.0781 136469.8594 104345.7188 126369.2422 133960.2813 91238.9141 64025.9844 83297.4062 76781.4844 63617.7070 118391.3672 130894.7031 (Z)-4-Hydroxyphenylacetaldehyde-oxime 83231.4141 64844.9141 78272.7266 79660.1328 52248.7031 43823.0625 116525.8281 67550.7031 64752.0938 51759.1914 71863.7344 68581.0938 73374.9688 91908.3594 82530.2500 108895.1250 78193.2578 86245.8750 84959.0156 85123.1328 110682.2578 131749.1719 40542.3516 131031.4375 115671.4844 116515.7422 85628.7656 94431.3594 121079.9063 117771.2578 61083.4766 56177.2930 57341.1328 87278.9219 94939.8047 46874.4922