Spreadsheet: 7e85070b-847d-4ea7-b3c3-f9c9534a8eb6
Sheet: OrigScale

 |  |  |  |  |  |  |  |  |  |  | SAMPLE NAME | ORUN-00001-01 | ORUN-00002-01 | ORUN-00003-01 | ORUN-00004-01 | ORUN-00005-01 | ORUN-00006-01 | ORUN-00007-01 | ORUN-00008-01 | ORUN-00009-01 | ORUN-00010-01 | ORUN-00011-01 | ORUN-00012-01 | ORUN-00013-01 | ORUN-00014-01 | ORUN-00015-01 | ORUN-00016-01 | ORUN-00017-01 | ORUN-00018-01 | ORUN-00019-01 | ORUN-00020-01 | ORUN-00021-01 | ORUN-00022-01 | ORUN-00023-01 | ORUN-00024-01 | ORUN-00025-01 | ORUN-00026-01 | ORUN-00027-01 | ORUN-00028-01 | ORUN-00029-01 | ORUN-00030-01 | ORUN-00031-01 | ORUN-00032-01 | ORUN-00033-01 | ORUN-00034-01 | ORUN-00035-01 | ORUN-00036-01 | ORUN-00037-01 | ORUN-00038-01 | ORUN-00039-01 | ORUN-00040-01
 |  |  |  |  |  |  |  |  |  |  | CLIENT IDENTIFIER | 33 509 | 34 510 | 35 511 | 36 512 | 37 513 | 38 514 | 39 515 | 40 516 | 1 517 | 2 518 | 3 519 | 4 520 | 5 521 | 6 522 | 7 523 | 8 524 | 9 525 | 10 526 | 11 527 | 12 528 | 13 529 | 14 530 | 15 531 | 16 532 | 17 533 | 18 534 | 19 535 | 20 536 | 21 537 | 22 538 | 23 539 | 24 540 | 25 541 | 26 542 | 27 543 | 28 544 | 29 545 | 30 546 | 31 547 | 32 548
 |  |  |  |  |  |  |  |  |  |  | Group | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 5 | 5 | 5 | 5 | 5 | 5 | 5 | 5
 |  |  |  |  |  |  |  |  |  |  | SAMPLE ID | 898084 | 899096 | 898086 | 899118 | 898103 | 899097 | 898101 | 899105 | 898095 | 899111 | 898094 | 899099 | 898087 | 899115 | 898093 | 899110 | 898089 | 899119 | 898085 | 899098 | 898081 | 899107 | 898097 | 899114 | 898102 | 899106 | 898080 | 899112 | 898088 | 899113 | 898079 | 899102 | 898078 | 899121 | 898092 | 899103 | 898096 | 899120 | 898100 | 899104
 |  |  |  |  |  |  |  |  |  |  | PARENT SAMPLE ID | 887988 | 887989 | 887990 | 887991 | 887992 | 887993 | 887994 | 887995 | 887996 | 887997 | 887998 | 887999 | 888000 | 888001 | 888002 | 888003 | 888004 | 888005 | 888006 | 888007 | 888008 | 888009 | 888010 | 888011 | 888012 | 888013 | 888014 | 888015 | 888016 | 888017 | 888018 | 888019 | 888020 | 888021 | 888022 | 888023 | 888024 | 888025 | 888026 | 888027
 |  |  |  |  |  |  |  |  |  |  | GROUP NUMBER | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 5 | 5 | 5 | 5 | 5 | 5 | 5 | 5
 |  |  |  |  |  |  |  |  |  |  | COLOR | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | No Dye | Yellow | Yellow | Yellow | Yellow | Yellow | Yellow | Yellow | Yellow | Red | Red | Red | Red | Red | Red | Red | Red | Blue | Blue | Blue | Blue | Blue | Blue | Blue | Blue
 |  |  |  |  |  |  |  |  |  |  | RUN DAY | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2 | 1 | 2
 |  |  |  |  |  |  |  |  |  |  | BRADFORD PROTEIN | 34.476 | 33.219 | 28.21 | 29.149 | 31.809 | 28.03 | 29.104 | 30.282 | 25.297 | 21.194 | 21.196 | 20.929 | 21.684 | 20.221 | 24.932 | 24.978 | 27.979 | 32.108 | 22.983 | 23.704 | 24.797 | 23.259 | 23.027 | 27.745 | 25.662 | 30.282 | 21.73 | 28.071 | 22.85 | 24.885 | 20.397 | 23.119 | 20.974 | 24.112 | 28.87 | 26.631 | 24.702 | 24.497 | 22.361 | 21.068
PATHWAY SORTORDER | BIOCHEMICAL NAME | SUPER PATHWAY | SUB PATHWAY | COMP ID | PLATFORM | RI | MASS | CAS | PUBCHEM | KEGG | Group HMDB | CHOW | CHOW | CHOW | CHOW | CHOW | CHOW | CHOW | CHOW | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + Olive | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + EPA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA | WD + EPA + DHA
989 | 1,2-dipalmitoylglycerol | Lipid | Diacylglycerol | 11953 | GC/MS | 2595 | 145 | 40290-32-2; | 99931 |  | HMDB07098 | 193787.9 | 214446.1 | 231995.4 | 193787.9 | 299059.4 | 224100.8 | 240673.5 | 237742.3 | 76946.5 | 76873.3 | 141339.9 | 51664.3 | 163513.1 | 175510.6 | 227654.8 | 102102.3 | 218746.3 | 245053.9 | 197388.5 | 256675.9 | 288221.6 | 159616.2 | 185847 | 105832.6 | 242008.1 | 243056.6 | 183720 | 230162.5 | 177632.7 |  |  | 161570.1 | 154899.6 |  | 91058.1 |  | 300529.1 | 204904.7 | 162714.8 | 169850.7
532 | 1,3-dihydroxyacetone | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 35963 | GC/MS | 1263 | 103 | 62147-49-3; | 670 | C00184 | HMDB01882 | 176646.3 | 343031.2 | 395497.8 | 180379.3 |  | 226933.7 | 119658 | 145465.9 | 146661.3 | 248359 | 70677.6 | 105980.8 | 162906.5 | 146426.8 | 157755.2 | 124677.5 | 117824.2 | 81981.1 | 72486.2 | 100735.7 | 74211.3 | 123557.5 | 100219.3 | 68518.5 | 109551.8 | 100569.1 | 86393.9 | 159448.7 | 132534.1 | 99866.7 | 72157 | 186811.1 | 160817 | 102782.6 | 131663.9 | 100031.9 | 127399.3 | 115758.5 | 66850.9 | 91689.2
990 | 1,3-dipalmitoylglycerol | Lipid | Diacylglycerol | 35728 | GC/MS | 2637 | 371.3 | 26657-95-4 ; | 68149 |  |  | 15547.6 | 95887.8 | 150003.2 |  | 122980.5 | 173509 | 91744.6 | 149593.5 | 111574 | 111556.9 | 84635 |  | 70817.9 | 62385.7 | 118640.1 | 41852.3 | 91205.2 | 251014.4 | 75854.5 | 104506.6 | 143341.2 | 39822.6 | 104271 | 49944.7 | 113241.3 | 176741.9 | 115802.8 | 126545.6 | 117530 | 76842.7 | 52144 | 94064.4 | 96123.4 | 146870.8 | 63507.6 | 91573.4 | 148469 | 121639.6 | 95754.5 | 34079.6
515 | 1,5-anhydroglucitol (1,5-AG) | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 20675 | GC/MS | 1788.7 | 217 | 154-58-5; |  | C07326 | HMDB02712 | 250891.6 |  | 406996 | 205325.5 | 240463.6 |  | 271041.7 | 166486.6 | 229669.9 | 223426 | 176883.3 | 240731.2 | 206607.5 | 329701.6 | 271019.2 | 229174 | 253795.8 | 223649.6 | 190360.9 | 181811 | 218332.8 | 204102.8 | 188496.9 | 199669.8 | 153546.8 | 227400.4 | 241895.1 | 287132.9 | 223205.8 | 172897.1 | 248821.3 | 273237.5 | 170878 | 218112.5 | 212496.6 | 233844.1 | 202171.3 | 184737.4 | 212839.6 | 175616.7
636 | 10-heptadecenoate (17:1n7) | Lipid | Long chain fatty acid | 33971 | LC/MS Neg | 5558 | 267.3 | 29743-97-3; | 5312435 |  |  | 756077.7 | 421924.3 | 372830.6 | 347453.1 | 556258.1 | 475290.3 | 386430 | 751146.5 | 2364644.5 | 1955195.3 | 2561736.5 | 1986720.6 | 2910250 | 3149125.5 | 2655243 | 2151991.5 | 980200.5 | 1263985 | 1537409.1 | 1316488.6 | 1250562.3 | 1095324.6 | 1101261.4 | 1201183 | 1789849.3 | 1305349.4 | 1472453.3 | 1353591.8 | 984880.4 | 1454790.4 | 1264130.8 | 1421060.6 | 1608672.8 | 1320868.5 | 1288243.1 | 1156622.6 | 1333594.8 | 1334987.8 | 1612116.1 | 1106487.8
648 | 10-nonadecenoate (19:1n9) | Lipid | Long chain fatty acid | 33972 | LC/MS Neg | 5775 | 295.4 | 73033-09-7; | 5312513 |  |  | 480492.3 | 159207.2 | 92568.1 | 122179.1 | 283362.8 | 150071.6 | 119876 | 226120.1 | 1003795.7 | 1154452.3 | 1175477.6 | 1118108.8 | 1749503.3 | 2763296.5 | 1798139.4 | 1388668.8 | 311688 | 536713.3 | 940148.4 | 586282.3 | 401918.3 | 425908.2 | 385751.3 | 549689.4 | 573817 | 394632.1 | 393482 | 466145 | 237299.2 | 456502.5 | 278872.4 | 395022.6 | 490067.1 | 404076.6 | 544329.1 | 409060.8 | 392478.5 | 520588.5 | 647690.7 | 373597.3
838 | 12-dehydrocholate | Lipid | Bile acid metabolism | 31887 | LC/MS Neg | 4866 | 405.4 | 2458-08-4;2458-08-4 ; | 94235 |  | HMDB00400 | 4917.9 | 6768.9 | 4589.6 | 7781.4 | 21897.4 | 2752.9 | 9632.4 | 19685
795 | 12-HETE | Lipid | Eicosanoid | 37536 | LC/MS Neg | 5295 | 319.3 | 73837-14-6; |  |  | HMDB06111 | 120970.8 | 169527.5 | 59500.4 | 161874.6 | 105021.3 | 224673.6 | 77407.9 | 121896.5 | 142929.8 | 273441.4 | 190044.4 | 544755.6 | 132654.9 | 84541.1 | 106711 | 621720.8 | 66940.3 | 22047.9 | 70923.8 | 52121.7 | 40165.3 | 78548.8 | 33390 | 24730 | 42277.3 | 40001.9 | 18128 | 35490 | 22398.3 | 37949.1 | 21118 | 76654 | 33435.8 | 32725.4 | 39505.5 | 51553.6 | 62471.3 | 35050.7 | 66304.3 | 32708.2
710 | 13-HODE + 9-HODE | Lipid | Fatty acid, monohydroxy | 37752 | LC/MS Neg | 5247 | 295.2 |  |  |  |  | 1663463.9 | 882816.6 | 1076414.8 | 822940.5 | 1632625.4 | 838382.7 | 1307108.8 | 1646466.9 | 246319 | 311865.5 | 326883.8 | 487907.9 | 346975.8 | 236423.3 | 406682.8 | 441875.3 | 261780.7 | 279288.5 | 398202.3 | 323793.1 | 329797 | 393516.2 | 286429.4 | 247920.6 | 295646.9 | 283857.5 | 177960.2 | 215976.4 | 362107.7 | 356844.6 | 213620.5 | 346577.3 | 236259.1 | 234077.6 | 354535.3 | 443439.4 | 578195 | 335063.8 | 334665.3 | 278814.7
643 | 13-octadecenoate (18:1n5) | Lipid | Long chain fatty acid | 17804 | GC/MS | 1993.4 | 339.3 | 13126-39-1; | 5312441 |  |  |  |  | 29549.9 |  | 67711.9 |  | 38269.6 | 55375.8 | 158503.5 | 83597.2 | 180694.9 | 175316.3 | 176864.1 | 368026.2 | 200584.2 | 138596 | 141214.2 | 121136.4 | 106327.3 |  | 176835.9 | 131789 | 148759.6 |  |  | 144670 | 128904.4 | 179438.1 | 126446.8 | 140650.2 |  | 156667 | 129170.8 | 121134 | 66841.9 | 129063.2 | 171262.7 | 98219.2
796 | 15-HETE | Lipid | Eicosanoid | 37538 | LC/MS Neg | 5271 | 319.3 | 54845-95-3; | 5280724 | C04742 | HMDB02110 | 72919.3 | 73442.9 | 80173.4 | 70374.6 | 113907.6 | 97598.7 | 113078 | 98096.9 | 53718.3 | 104883.8 | 63532.3 | 99886.8 | 75216.8 | 63955.7 | 190767.8 | 70730.7 | 33162.3 | 58021.2 | 111656.5 | 68248.4 | 61630.9 | 92836.6 | 50767.6 | 61513 | 61936.4 | 40972.3 | 20942.2 | 31940.1 | 44381.2 | 40853.4 | 29613.7 | 32050 | 42928.1 | 48664.3 | 77998.3 | 52731.1 | 53460.2 | 32475.4 | 75646.9 | 45806.3
703 | 16-hydroxypalmitate | Lipid | Fatty acid, monohydroxy | 39609 | LC/MS Neg | 5232 | 271.3 | 506-13-8; | 10466 | C18218 |  | 18607 | 21855.2 | 35445 | 25880 | 32099.4 | 23365.8 | 41570 | 34594.3 | 24762 | 16887.1 | 23625.9 | 19550.9 | 21550 | 23126.9 | 25229.2 | 21398.7 | 31616.9 | 41021.9 | 31801.1 | 26220.9 | 24671.9 | 31807.4 | 24765.2 | 26333.6 | 35399.1 | 30327.5 | 30006.9 | 28270.6 | 38062.7 | 27692.3 | 22026.9 | 39149.5 | 25283 | 20080.1 | 46132.4 | 39987.7 | 27271.5 | 26532 | 19082.1 | 24979.5
774 | 17,18-dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoate | Lipid | Eicosanoid | 39686 | LC/MS Neg | 5104.1 | 335.2 |  | 16061120 |  |  | 23074.6 | 10453.8 | 25981.2 | 14422.6 | 22708.4 | 7699.8 | 20918.7 | 18192.3 | 3750.9 |  | 6822.7 | 4526.6 |  |  | 7008.8 |  | 78504.8 | 65336.8 | 76750.5 | 45335 | 53098.8 | 47651.6 | 74572.1 | 50384.4 | 45997.3 | 44963.7 | 35626.1 | 33073.4 | 42337.3 | 29117.7 | 34846.6 | 39945.7 | 34479.2 | 26061.5 | 86042.2 | 55762.2 | 65975.1 | 35626.1 | 63698.6 | 38991.5
746 | 17-methylstearate | Lipid | Fatty acid, branched | 38296 | LC/MS Neg | 5987 | 297.4 | 2724-59-6; | 3083779 |  |  | 123246 | 33390.5 | 36344.9 | 37145.6 | 36024.8 | 52045.9 | 29204.5 | 41303.3 | 219686.1 | 209994 | 240982.6 | 222994 | 501304.3 | 492320.7 | 470073.4 | 240625.4 | 79274.6 | 136047.4 | 249960 | 170653.4 | 127031 | 142037.1 | 185736 | 157360.1 | 184348.2 | 117261.7 | 102992.9 | 160511.2 | 68099.7 | 146760.8 | 97560.4 | 118195.9 | 137526.3 | 115287.9 | 139353.8 | 102135.5 | 157796.9 | 140832.6 | 180850 | 116669.1
791 | 18-HEPE | Lipid | Eicosanoid | 37531 | LC/MS Neg | 5202 | 317.3 | 141110-17-0; | 16061132 |  | HMDB12611 | 81868.5 | 41955.6 | 72667.8 | 41644.1 | 69226.7 | 31776 | 75983.3 | 80958.9 | 3826.1 | 5946.2 | 4534.1 |  | 3607 | 4038.8 | 4019 | 7531 | 267284.6 | 244815.1 | 284501.5 | 185458.7 | 243535.3 | 258145.5 | 261776.1 | 205716.3 | 168520.8 | 162450.7 | 110949.1 | 121990.5 | 187131.5 | 146937.5 | 143348.8 | 153577.6 | 150526.2 | 132488 | 312130.2 | 242400.5 | 432493.1 | 189438.1 | 279096.8 | 176919
944 | 1-arachidonoylglycerophosphocholine* | Lipid | Lysolipid | 33228 | LC/MS Pos | 5554 | 544.3 |  |  | C05208 |  | 19406.5 | 301625.3 | 13876.3 | 214668.5 | 67587.4 | 351858.4 | 14322.2 | 91765 | 294539.5 | 350013.4 | 642957.8 | 135705.5 | 760218 | 11149.3 | 1184717.5 | 201206.8 | 152328.4 | 68187.9 | 352026.9 | 80616.6 | 43963.7 | 53420.7 | 135704.3 | 76962.1 | 28540.8 | 44104.1 | 63406.7 | 59678.3 | 124617.9 | 73350.4 | 63601.5 | 31603.4 |  | 50685.9 | 70769.1 | 35276.2 | 18925.8 | 54355.1 | 156087.8 | 28473.3
919 | 1-arachidonoylglycerophosphoethanolamine* | Lipid | Lysolipid | 35186 | LC/MS Neg | 5731 | 500.3 |  |  |  | HMDB11517 | 555119.8 | 258040.4 | 119753.1 | 193044.7 | 281733.3 | 259860.4 | 121697.2 | 288719.5 | 260370.6 | 270791.9 | 409976.8 | 290562.1 | 624989.2 | 307214.9 | 728936.2 | 325285.9 | 73780.6 | 118981.9 | 324656.8 | 125940.1 | 128750.1 | 92334.3 | 81511.6 | 158779.6 | 100373.4 | 71464 | 60314 | 111553.1 | 20753.3 | 74901.2 | 68972.2 | 61534.5 | 97847.7 | 76255.2 | 137706.6 | 94513.6 | 49130.2 | 62304.7 | 123224.9 | 58068.8
959 | 1-arachidonoylglycerophosphoinositol* | Lipid | Lysolipid | 34214 | LC/MS Neg | 5479 | 619.4 |  |  |  |  |  | 465226.7 | 250559.8 | 378323.8 | 781563.6 | 436219.8 | 324395.3 | 621307.1 | 654649.1 | 550804 | 779998.5 | 590981.2 | 2065588 | 647314.8 | 2235572.8 | 618868.9 | 355219.2 | 472398.6 | 1645757.6 | 433984.1 | 306803.9 | 326085.4 | 425747.6 | 503463.4 | 724743.6 | 417511 | 288162.2 | 399891.2 | 134227.2 | 309924.2 | 207110.6 | 309743.9 | 215912.9 | 321341.5 | 622065.8 | 392062.8 | 377860.8 | 275025.3 | 942925.3 | 248817.6
948 | 1-docosahexaenoylglycerophosphocholine* | Lipid | Lysolipid | 33822 | LC/MS Pos | 5518 | 568.4 |  |  |  |  | 11960.2 | 314945.2 | 8411.4 | 213768 | 63702.6 | 283922.7 | 11771.8 | 145568.8 | 98908 | 183220.3 | 260606.7 | 83144.1 | 329860.3 |  | 456119.2 | 116431.8 | 179123.8 | 94188.2 | 374848.1 | 149062.3 | 48935.3 | 80270 | 159772.4 | 135294.5 | 187316.8 | 359840.7 | 337058.4 | 440668.7 | 552356.4 | 512725.1 | 364065.8 | 205194.5 | 7493.6 | 231014.4 | 239139 | 171367.7 | 34531.5 | 217779.6 | 457610.2 | 121981.3
946 | 1-docosapentaenoylglycerophosphocholine* | Lipid | Lysolipid | 37231 | LC/MS Pos | 5584 | 570.4 |  |  |  |  |  | 23226.4 |  | 14142.8 |  | 25054.1 |  |  | 7459.7 | 31706.5 | 16374.9 |  | 16054.6 |  | 38098.3 | 11358.8 | 35644.4 | 26877.2 | 63152.3 | 21956.5 | 9051.2 | 13077.6 | 23297.6 | 18273.9 |  |  | 7234.7 | 12143.6 | 16318 | 16346.4 | 7274.6 |  |  |  |  | 12513.5 |  | 14128.3 | 26045
941 | 1-eicosadienoylglycerophosphocholine* | Lipid | Lysolipid | 33871 | LC/MS Pos | 5696 | 548.3 |  |  |  |  |  | 174468.4 |  | 93624.6 | 95582.8 | 140578.9 | 82738 | 133373.9 | 90687.6 | 128037.6 | 121740.8 | 48242.7 | 101761.5 | 105372.6 | 132723.8 | 69404.6 | 100041.8 | 128937.8 | 115954.1 | 67254.5 | 20726.5 | 78430.5 | 68800.6 | 99179.1 | 24298.8 | 59574.6 | 39452.8 | 111683.3 | 63154.2 | 80097.2 | 30767.4 | 58426.8 | 387283.8 | 56866.1 | 70335.3 | 81506.9 | 19011.7 | 50273.1 | 102052.4 | 91918.8
942 | 1-eicosatrienoylglycerophosphocholine* | Lipid | Lysolipid | 33821 | LC/MS Pos | 5600 | 546.4 |  |  |  |  |  | 104383.4 |  | 30152.1 | 6488.3 | 92354.2 |  | 17725.5 | 36055.5 | 97651.4 | 126530.1 | 29426.7 | 139265.1 |  | 136245 | 39291.2 | 76335.2 | 47706.3 | 198620.5 | 68572 | 21609.7 | 37617.1 | 54830.1 | 37506.1 | 9199.7 | 10688.3 | 21328.1 | 35957.2 | 39178.8 | 63599.4 | 32688.6 | 15542.7 |  | 42590.4 | 32200.5 | 27723.3 | 6665.8 | 38963.8 | 79008.7 | 19858.2
933 | 1-heptadecanoylglycerophosphocholine | Lipid | Lysolipid | 33957 | LC/MS Pos | 5750 | 510.4 | 50930-23-9; |  |  | HMDB12108 | 3475.3 | 115626.3 | 4478.6 | 66585.2 |  | 128253.6 |  | 50879.3 | 25600.3 | 63682.4 | 114745.4 | 26055.7 | 60943.9 |  | 109910.4 | 55111.9 | 82312.4 | 40873.9 | 112484 | 54941.5 | 19870.3 | 46506.3 | 28371.1 | 58595.3 | 26148.2 | 85742.6 | 85150.6 | 65378.7 | 121664 | 67401.6 | 45784.3 | 53040.7 |  | 61055.9 | 75389.6 | 65423.9 | 9280.9 | 55205.1 | 105045.1 | 60943.9
913 | 1-heptadecanoylglycerophosphoethanolamine* | Lipid | Lysolipid | 37419 | LC/MS Neg | 6029 | 466.3 |  |  |  |  | 27232.3 | 6781.8 | 3839.7 | 5993.7 | 11859.6 | 6989.9 | 5752.8 | 15827.1 | 6618.2 |  | 7053.2 | 9482.9 | 17501.5 | 9207.9 | 17095.4 | 9241.9 | 8324.8 | 16148.9 | 27431.6 | 15538.2 | 12525.2 | 13749.4 | 11166 | 19390 | 21213.5 | 19696.5 | 22827.8 | 17691.6 | 6497.6 | 19733.4 | 20899.6 | 22603.9 | 32738.3 | 9252.1 | 22119.9 | 25340.3 | 13981.1 | 11916.1 | 19626.2 | 16066.3
938 | 1-linoleoylglycerophosphocholine | Lipid | Lysolipid | 34419 | LC/MS Pos | 5574 | 520.4 |  | 11988421 | C04100 |  | 34556.4 | 969968.5 | 23668 | 653409.6 | 108937 | 1020525.9 | 26618.9 | 254922.2 | 115811 | 227488.3 | 277339.5 | 107249.7 | 225551.5 |  | 647130.9 | 127405.2 | 329958.4 | 221262.7 | 709804.9 | 226254.4 | 87717.9 | 196033.5 | 278189.8 | 183157.8 | 110283.8 | 240885.5 | 293488.2 | 331616.3 | 502449.3 | 514012.4 | 239732.9 | 170793.2 | 7736.3 | 247362.9 | 229425.2 | 167499 | 35768.5 | 260361.2 | 502434.3 | 124052.2
917 | 1-linoleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 32635 | LC/MS Neg | 5725 | 476.3 |  |  |  | HMDB11507 | 226653.2 | 89990.5 | 26173.8 | 86831.4 | 125311.6 | 75908.1 | 39437.3 | 131313.5 | 33202.5 | 27519.9 | 39626.9 | 46185.2 | 69894.1 | 40302.3 | 89472.3 | 42735.7 | 35862.7 | 66689.1 | 115769 | 62910.5 | 52904.5 | 46889.6 | 41677 | 76313.9 | 83396.4 | 70831.5 | 52752.4 | 77017.4 | 12575.8 | 65573.9 | 68909.9 | 58903.8 | 69130 | 46396.9 | 76944.1 | 52774.1 | 40211 | 51175.8 | 85052.2 | 36332.1
957 | 1-linoleoylglycerophosphoinositol* | Lipid | Lysolipid | 36594 | LC/MS Neg | 5487 | 595.3 |  |  |  |  | 109087.5 | 60881.1 | 15464.6 | 58284.3 | 79592.5 | 46488.1 | 35679.1 | 65037.8 | 10847.4 | 10595.4 | 13464.4 | 14448.9 | 54518.5 | 12957.9 | 40186.8 | 12705 | 14288.4 | 17763.2 | 21258.1 | 23182.5 | 10654 | 21167.3 | 11857.8 | 21502.9 | 22920.9 | 42284 | 27703.9 | 34159.3 | 4291.3 |  | 14239.5 | 18297.1 | 19502.7 | 22086.2 | 26525.6 | 28443.9 | 22914.2 | 19258.1 | 66267 | 32774.3
60 | 1-methylimidazoleacetate | Amino acid | Histidine metabolism | 32350 | LC/MS Pos | 845 | 141.1 | 2625-49-2 ; | 75810 | C05828 | HMDB02820 | 25840 | 11671.6 | 9931.1 | 18123.7 | 19738.2 | 6252.1 |  | 24723.3 | 19788.1 | 15925 | 31996.8 | 19736.7 | 18353.4 | 18443.5 | 31535 | 8943.9 | 20566.5 | 20609.7 | 17635.8 | 20742.7 | 13707.4 | 27161.5 | 11551.7 | 22562.3 | 33723.7 | 13439.5 | 24112 | 18984.3 | 12811.1 | 21479.2 |  | 12115.1 | 11149.7 | 10752.6 | 18095.1 | 12044.1 | 15077.7 | 18324.8 | 11846.8 | 11205.7
926 | 1-myristoylglycerophosphocholine | Lipid | Lysolipid | 35626 | LC/MS Pos | 5481 | 468.3 | 20559-16-4; | 460604 |  | HMDB10379 |  | 31729.3 |  | 31089.1 |  | 35113.3 |  | 15787.8 | 13512.5 | 25451.6 | 46421.8 | 35478 | 39044.4 |  | 43785.2 | 29102.6 | 33369.3 | 32920.6 | 31407.3 | 33049.6 | 7833.2 | 33018.9 | 17029.3 | 29946.7 | 18319 | 71058.6 | 21243.8 | 36974 | 47310.6 | 41946.7 | 38171.3 | 33848.9 |  | 34169.8 | 39768.3 | 26811.5 |  | 38268.8 | 32668.5 | 31486.3
974 | 1-oleoylglycerol (1-monoolein) | Lipid | Monoacylglycerol | 21184 | GC/MS | 2181.2 | 397.4 | 111-03-5; | 5283468 |  | HMDB11567 | 109952.7 |  | 80576.9 | 102153 | 99234.1 |  | 45859.3 | 108030.2 | 139193.2 | 163695.5 | 115983.9 | 108345 | 138941.4 | 1560934.9 | 182526 | 110692 | 136349.3 | 197166.6 | 111323.1 | 140780.6 | 110682.4 | 81773.1 | 70320.3 | 95404.5 | 97381.5 | 83020.5 | 96914.8 | 163118.1 | 109084.3 | 149009.3 | 99330.5 | 81844.8 | 64732.3 | 124596.4 | 113615.8 | 94791.3 | 106419.8 | 123138.6 | 116312.8 | 61915.5
936 | 1-oleoylglycerophosphocholine | Lipid | Lysolipid | 33960 | LC/MS Pos | 5700 | 522.4 | 19420-56-5; | 16081932 |  |  | 19560.5 | 1158777.4 | 26680.9 | 683673.4 | 67894.1 | 1359592 | 27740.1 | 348279.3 | 620825.3 | 1014684.3 | 2083711.1 | 585277.6 | 1465158.1 | 17527.5 | 2156933.3 | 757995.7 | 1880662.4 | 653638.2 | 2959355.3 | 1292989 | 383523.7 | 787412.8 | 675284.7 | 628693.6 | 471098.6 | 790254.6 | 1261565.3 | 837757 | 1832824.5 | 1163392 | 893202 | 504267.5 | 38405.3 | 783013.6 | 1346883.4 | 652582.9 | 83841.8 | 1172033.5 | 2176698.5 | 785473.1
915 | 1-oleoylglycerophosphoethanolamine | Lipid | Lysolipid | 35628 | LC/MS Neg | 5928 | 478.3 |  | 9547071 |  | HMDB11506 | 486238.1 | 200157.6 | 102756.9 | 159814.8 | 300939.7 | 179213.1 | 114574.1 | 364186.6 | 335964 | 279993.3 | 403762.2 | 416685.3 | 807135.6 | 593076.1 | 628525.6 | 410304 | 315295.7 | 583238.9 | 914796.9 | 609895.9 | 487958.7 | 416641.6 | 315429.9 | 659813.3 | 660549.7 | 487048.4 | 546786.4 | 505632.9 | 162104.5 | 487148.4 | 605191.9 | 610747.8 | 879005 | 416986.3 | 645189.4 | 519702.9 | 301373.5 | 536164.8 | 658512.8 | 563884.6
956 | 1-oleoylglycerophosphoinositol* | Lipid | Lysolipid | 36602 | LC/MS Neg | 5577 | 597.4 |  |  |  |  | 415105.8 | 84289.5 | 18911 | 51605.8 | 104218.8 | 63076.7 | 44822.6 | 115219.1 | 131905.5 | 190378.1 | 207576.5 | 235922.8 | 448836.8 | 171270.9 | 603829.8 | 203125.2 | 140981.7 | 232884.4 | 969372.7 | 290546.5 | 215130.1 | 225763.9 | 162761.3 | 148040.6 | 475847.2 | 341959.5 | 157489 | 164487.6 | 138405.8 | 197747.7 | 202733.5 | 248427 | 523051.7 | 219581.4 | 479203 | 369025.1 | 294343 | 260303.6 | 796923.6 | 239636.1
931 | 1-palmitoleoylglycerophosphocholine* | Lipid | Lysolipid | 33230 | LC/MS Pos | 5524 | 494.3 |  |  |  |  | 11304.7 | 194649.5 | 12852 | 166764.3 | 31883.2 | 274055.4 | 13030.8 | 104432.3 | 90854.9 | 149203.2 | 326294.8 | 123752.5 | 248517.5 |  | 374097.5 | 167054.1 | 320660.9 | 193260.5 | 420459.2 | 268029.1 | 74984.8 | 221423.9 | 188602.8 | 262715.3 | 153276.3 | 292385.8 | 308655.1 | 243032.6 | 454520.3 | 335524.3 | 208330 | 194626.8 | 12875.5 | 233047.8 | 283580 | 198466.4 | 25269.2 | 285171.1 | 424431.7 | 184383
911 | 1-palmitoleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34565 | LC/MS Neg | 5661 | 450.4 |  |  |  |  | 57774.7 | 19808.9 | 12452.1 | 16034.3 | 35358.8 | 22281.6 | 10398.5 | 32576.2 | 18639 | 18793.4 | 29150.5 | 31750 | 46475.4 | 41481.1 | 50993.6 | 22437.6 | 30339 | 54641 | 71093.3 | 46464.3 | 49918 | 54222.9 | 27703.2 | 67610.9 | 41658.7 | 58871.6 | 47192.2 | 50829.5 | 18439.6 | 61153.3 | 61570.6 | 52443.2 | 57028.9 | 43553.1 | 44819.7 | 56650.6 | 27822.2 | 42925.3 | 51771.9 | 39249.1
970 | 1-palmitoylglycerol (1-monopalmitin) | Lipid | Monoacylglycerol | 21127 | GC/MS | 2119.5 | 371.3 | 542-44-9; | 14900 |  |  | 423970.9 | 263190.2 | 396654.8 | 318580.9 | 479362.4 | 324724 | 301903.8 | 374525.3 | 248242.7 | 258987.6 | 238054.6 | 178396 | 265864.9 | 632897.6 | 294385.9 | 269039.1 | 432056.1 | 538511.4 | 324052.7 | 340472.5 | 412000.3 | 349346.8 | 320541.1 | 392346.8 | 366316.8 | 420084.9 | 366837.1 | 496166.9 | 359590.2 | 548678.6 | 406323.8 | 323472.8 | 334961.5 | 461917.5 | 296754.2 | 421329.9 | 382423.4 | 474432.3 | 364281.8 | 213986.9
929 | 1-palmitoylglycerophosphocholine | Lipid | Lysolipid | 33955 | LC/MS Pos | 5671 | 496.4 | 17364-16-8; | 86554 |  |  | 157917 | 4564364.5 | 219392.7 | 2975664 | 568667 | 4648653 | 276786.9 | 1964764 | 2017106.1 | 2519667.3 | 4911740 | 1679680.4 | 3663518.8 | 55609.1 | 4160061.3 | 1769495.1 | 4404302 | 2246952 | 4717438 | 3585943 | 1518206 | 2767744.5 | 2045729.9 | 2182903.3 | 2404892.8 | 3218890.5 | 4182503.5 | 2841982.5 | 4413048 | 3599088.3 | 3149682.3 | 2725995.8 | 245256 | 2786830.3 | 3951389.5 | 3206189.8 | 494464.2 | 3312743.8 | 4539363.5 | 2550291.5
909 | 1-palmitoylglycerophosphoethanolamine | Lipid | Lysolipid | 35631 | LC/MS Neg | 5940 | 452.3 |  | 9547069 |  | HMDB11503 | 891981.6 | 433034.1 | 220752.3 | 364330.6 | 557799.3 | 378970.3 | 277436.1 | 682606.6 | 377743.3 | 382194 | 379491.9 | 505573.6 | 715350 | 508329.9 | 630998.9 | 404047.1 | 385375.2 | 634324.2 | 831152.9 | 707812 | 868408.5 | 650991.5 | 438606.4 | 775406 | 1075619.8 | 923603.4 | 1050922.9 | 884710.9 | 350180.7 | 887913.4 | 948770.5 | 1025781.1 | 1520123.8 | 624694.1 | 734537.4 | 1046655.5 | 633769.1 | 728259.2 | 699829.1 | 861580.6
951 | 1-palmitoylglycerophosphoinositol* | Lipid | Lysolipid | 35305 | LC/MS Neg | 5573 | 571.3 |  |  |  |  | 385609 | 131864.6 | 39599.9 | 87671.4 | 172244.5 | 98158.8 | 66041.3 | 126834.9 | 73637.1 | 132236.4 | 121618 | 132961.4 | 263305.8 | 164003.4 | 259696.1 | 156539.5 | 80677.6 | 135489.3 | 546316.4 | 226552.8 | 130836.6 | 183539.2 | 104310.6 | 208770.8 | 331105.7 | 235311.4 | 106979.6 | 130515.2 | 76232.1 | 173418.7 | 99378.8 | 197267.3 | 177658 | 125579.9 | 229274.1 | 242658.9 | 180087.5 | 146541.7 | 308492.7 | 175436
964 | 1-palmitoylplasmenylethanolamine* | Lipid | Lysolipid | 39270 | LC/MS Neg | 6153 | 436.4 |  |  |  |  | 12431.9 | 3356.5 |  |  | 10803.9 |  |  | 4572.3 | 9456.6 | 12865.6 | 15853.2 | 14665 | 50182.7 | 35240.1 | 26199.6 | 11707 | 10986.7 | 15451.6 | 48017.9 | 15035.4 | 12423.9 | 11179.7 | 9800.7 | 17856.1 | 24350.8 | 9419.1 | 11987.9 | 13553.5 | 7357.8 | 11410.9 | 13987.3 | 15901.8 | 20718.8 | 15463.7 | 24148.3 | 9032.7 | 9455.9 | 16744.9 | 29129.7 | 12267.4
928 | 1-pentadecanoylglycerophosphocholine* | Lipid | Lysolipid | 37418 | LC/MS Pos | 5563 | 482.3 |  |  |  |  |  | 50959.8 |  | 3759.4 |  | 48586.7 |  |  | 16225.8 | 33794.3 | 38856.2 | 24291.9 | 21434.1 |  | 65064 | 31556.9 | 38080.5 | 36194.9 | 56773.8 | 40025.7 | 12191.4 |  | 27164 | 29854.5 | 18811 | 63768.8 | 50700.6 |  | 82900.6 | 65253.7 | 23592.6 | 39151.5 |  | 42390.2 | 38692.3 | 37621.2 |  | 50717.9 | 52675.3 | 31551.7
972 | 1-stearoylglycerol (1-monostearin) | Lipid | Monoacylglycerol | 21188 | GC/MS | 2186.6 | 399.4 | 123-94-4; | 24699 | D01947 |  | 284878.8 | 242455.5 | 298310.2 | 237180.7 | 279527.8 | 246770.7 | 243655.2 | 258859 | 165437.5 | 191996.7 | 173734.8 | 153318.3 | 214674.7 | 211328 | 148255.2 | 136670.9 | 330165.5 | 334723.4 | 233636.5 | 255839.7 | 307400.9 | 233200.5 | 236273.9 | 255923.1 | 282707.3 | 301809.4 | 244447.1 | 249081.9 | 254560.3 | 298597.5 | 300196.8 | 211318.6 | 250379.6 | 295125.9 | 217629.7 | 248056 | 254769.8 | 282800.5 | 206835.2 | 198572.4
934 | 1-stearoylglycerophosphocholine | Lipid | Lysolipid | 33961 | LC/MS Pos | 5844 | 524.4 | 19420-57-6; | 497299 |  |  | 83046.3 | 3561961 | 126115 | 2270500.8 | 382678.8 | 3799782.5 | 139469.4 | 1324805.9 | 1135960.8 | 2069430.6 | 4488309.5 | 1341453.5 | 3616404.5 | 49880.7 | 4023391.5 | 1631502.3 | 3958884 | 1152236.3 | 5993539 | 2265361 | 832775.5 | 1583105.6 | 1281178 | 1197947.4 | 1277299 | 2145381.8 | 3573093.3 | 1454700 | 4895079.5 | 1859461.4 | 1933429.9 | 1376416 | 102546.8 | 1838537.9 | 3359554.5 | 1356965.3 | 247795.3 | 2253447 | 3998476.8 | 1420154
914 | 1-stearoylglycerophosphoethanolamine | Lipid | Lysolipid | 34416 | LC/MS Neg | 6200 | 480.4 | 69747-55-3; | 9547068 |  | HMDB11130 | 857463.6 | 316927.6 | 196502 | 241401 | 482201.4 | 301613.2 | 266871.3 | 513761.6 | 252317.5 | 226468.4 | 278258.2 | 333368.1 | 636162.7 | 356104.5 | 465523 | 288907.2 | 369024.4 | 500084.2 | 1008647.4 | 587428.6 | 371854.8 | 429049.4 | 412432.6 | 530424.8 | 877233.7 | 576889 | 643807.4 | 470880.9 | 263425.9 | 613829.3 | 784872.8 | 729608.1 | 996280.4 | 469260 | 819357.2 | 551798.9 | 408382 | 476843.5 | 839598.2 | 506764.9
925 | 1-stearoylglycerophosphoglycerol | Lipid | Lysolipid | 34437 | LC/MS Neg | 5826 | 511.4 |  |  |  |  | 153178.7 | 25041.1 | 18722.8 | 14798.2 | 47069.6 | 18539.6 | 15513.6 | 38215.3 | 27440.3 | 66695.6 | 55522.4 | 35853.8 | 232417.1 | 80256.6 | 131652.6 | 41478.4 | 12264.7 | 75597.8 | 470165.9 | 75501.2 | 59877.7 | 52143.3 | 20715.5 | 85073.5 | 214590.8 | 50448.7 | 32065 | 83062.8 | 5981.9 | 84388.2 | 30066.8 | 52218.8 | 101591.1 | 86665.4 | 166002.7 | 50228.4 | 42564.1 | 49165.1 | 235564.1 | 32999.9
954 | 1-stearoylglycerophosphoinositol | Lipid | Lysolipid | 19324 | LC/MS Neg | 5800 | 599.4 |  |  |  |  | 2311303.8 | 934621 | 505843.1 | 692650.3 | 942728.4 | 747652.4 | 723466.6 | 1040509.9 | 457138.7 | 728152.8 | 909247.3 | 587985 | 1534585.4 | 572528.5 | 1647804.1 | 647745.3 | 524363.1 | 903304.9 | 3251081.5 | 868718.7 | 823838 | 978963.3 | 751293.7 | 861482.1 | 2803068.3 | 1334226.6 | 910365.4 | 1024991.5 | 568326.6 | 1126810.6 | 816653.4 | 1126204.3 | 2219498 | 918472.7 | 2563106.3 | 1268647.5 | 1301317.1 | 964222.2 | 2467882.8 | 1080890
71 | 2-aminoadipate | Amino acid | Lysine metabolism | 6146 | GC/MS | 1686.5 | 260.1 | 542-32-5;1118-90-7; | 469 | C00956 | HMDB00510 | 53974.5 | 88909.1 | 80281.6 | 71906.2 | 121644 | 112926.5 | 71461.7 | 39150.6 | 26433.4 | 50845.3 | 38816.1 | 53720.6 | 38482.4 | 24282.4 | 54714.7 | 68655.8 | 48324.1 | 40287 | 24424.2 | 34333.4 | 30851.4 | 44123.4 | 36129.4 | 23855.8 | 41781.3 | 119509.6 | 43666.5 | 37295.2 | 48627 |  | 28956.5 | 35583.2 | 24011.2 | 31996.8 | 41757.9 | 20631.6 | 21939.3 | 41367.2 | 29874.5 | 27805.4
263 | 2-aminobutyrate | Amino acid | Butanoate metabolism | 1577 | GC/MS | 1215.7 | 130 | 1492-24-6; | 4396916971251 | C02261 | HMDB00650 | 1623340.5 | 1137683 | 1249779.5 | 1070097 | 2091600.8 | 1367916 | 1278430.4 | 1292428.1 | 783123.2 | 893521 | 795898 | 919605.8 | 746967.6 | 879887 | 1094725.3 | 1032055.3 | 948758.4 | 794429.5 | 710639 | 570152.8 | 885914.1 | 915066.7 | 976955.8 | 832138.6 | 875106.4 | 1514341.8 | 1214666.9 | 698148 | 1239532.1 | 1109864 | 863287.9 | 1155035.4 | 629802.9 | 692618.7 | 1066459.1 | 1003345.3 | 833753.7 | 711732.8 | 768154.8 | 704638.1
945 | 2-arachidonoylglycerophosphocholine* | Lipid | Lysolipid | 35256 | LC/MS Pos | 5524 | 544.3 |  |  |  |  | 23069.8 | 624706.8 | 40883 | 577707.2 | 80044 | 855697.6 | 46099.6 | 213307.5 | 325907.2 | 617961 | 1225158.5 | 208496.4 | 967828.4 | 7203.5 | 1257588.6 | 356898.3 | 191104.3 | 109148.5 | 444838 | 119054.3 | 71036.6 | 122420.1 | 147934.8 | 137505 | 53764.7 | 74737 | 93539.6 | 89009 | 170697.5 | 110630.3 | 62342.7 | 47277.5 | 7896.7 | 136776.1 | 160678.4 | 72950.2 | 18573.2 | 93231.1 | 184085 | 56462.9
920 | 2-arachidonoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34656 | LC/MS Pos | 5525 | 502.3 |  |  |  |  | 14627.2 | 375655.5 | 33883.6 | 403342 | 62948.5 | 468326 | 48580.8 | 167366.6 | 194020.9 | 326943.2 | 790303.1 | 186361.7 | 456480.6 |  | 601828.3 | 277395 | 152476.3 | 97505.7 | 250059.3 | 109473.5 | 58236.8 | 137092.2 | 105703.4 | 118127.8 | 53740.5 | 68342.5 | 114683.8 | 75500.1 | 113243.7 | 77278.7 | 53751.6 | 56518 | 13980.1 | 101930 | 137554 | 82939.4 | 16325.7 | 92230.9 | 152475.2 | 68313.7
960 | 2-arachidonoylglycerophosphoinositol* | Lipid | Lysolipid | 38077 | LC/MS Neg | 5456 | 619.3 |  |  |  |  | 1519730.4 | 88824.3 | 58548 | 124149.9 |  | 126317.5 | 92357.7 | 276355.4 | 128721.8 | 142457.3 | 98461.4 | 145451.7 | 239324.9 | 119713.7 | 322008.4 | 186719.9 | 119686.9 | 154685 | 915191.1 | 96805 | 127676.5 | 67138.5 | 101655.6 | 134383.5 | 323264.1 | 159754 | 81486 | 155674.1 | 21215.5 | 101191.5 |  | 92550.3 | 59476.4 | 79428.2 | 332947 | 155262.7 | 122790.9 | 59902.6 | 470224.9 | 76727.2
1162 | 2'-deoxycytidine | Nucleotide | Pyrimidine metabolism, cytidine containing | 15949 | LC/MS Pos | 1256 | 228 | 951-77-9; | 13711 | C00881 | HMDB00014 | 13909.6 | 10977.8 | 10108.2 | 11196.7 | 6554.8 | 14936.9 | 8869.4 | 9216.8 | 8853.4 | 8110.2 | 13505.9 | 14905.7 | 13737.8 |  | 14101.5 | 16777.6 | 16709.8 | 9244.7 | 14530.7 | 14305.3 | 15868.9 | 13314.1 | 6519.8 |  | 5813.7 |  | 19944 | 5051.7 | 5776 | 7792 | 7551.5 | 17124.3 | 12777.1 | 4765.3 | 11847.4 | 13989.2 | 5447.5 | 9422.9 | 8742.2 | 9586.1
1163 | 2'-deoxycytidine 5'-monophosphate | Nucleotide | Pyrimidine metabolism, cytidine containing | 533 | LC/MS Pos | 1132 | 307.9 | 1032-65-1; | 7058169 | C00239 | HMDB01202 | 9149.3 | 7708.1 | 9495.9 | 7103.2 | 5693 | 11090.9 | 7437.3 | 8150.3 | 7274.6 |  | 5618.7 | 7453.4 | 8815 | 3391.6 | 8515.4 | 10139.2 | 6373.3 | 8230 | 8661.4 | 7865.5 | 8387.2 | 6715.6 | 6128.3 | 8828 | 8473.5 | 11016.7 | 7979 | 5642.8 | 6815.1 | 5349.2 | 6226.4 | 8968.2 | 8246.2 | 5786.3 | 8570.8 | 9524.4 | 4767.9 | 5469.8 | 5980.5 | 6513.4
1129 | 2'-deoxyguanosine | Nucleotide | Purine metabolism, guanine containing | 1411 | LC/MS Pos | 1728 | 268 | 961-07-9; | 187790 | C00330 | HMDB00085 |  | 5472.9 | 7675.8 | 9364.9 | 7504 | 10744.1 | 10094.7 | 7114.2 | 9669.7 | 14446.1 | 8965.8 | 17662.7 | 10158.9 | 10182.7 | 9557.5 | 11178.1 | 9751 | 4979.7 | 17065.2 | 12228.8 | 16119.6 | 8538.9 | 9805.2 | 9714.7 | 9640.6 | 9455.6 | 12058.1 | 5619.9 | 8168.2 | 14371.7 | 9586.2 | 11554.6 | 9945.3 | 9677.3 | 12208.4 | 9320.9 | 3849.9 | 7924.7 | 7971.1 | 9662.1
1100 | 2'-deoxyinosine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 15076 | LC/MS Pos | 1750 | 252.9 | 890-38-0; | 65058 | C05512 | HMDB00071 | 20950.4 | 18059 | 11128.2 | 10379.1 | 11414.9 | 17753.6 | 21332.1 | 6492.6 | 17944.7 | 17660.3 | 13741.9 | 25257.7 | 15128.3 | 17413.4 | 13875.9 | 13159.9 | 10851.6 | 13520.9 | 16153.3 | 15663.6 | 24345.3 | 15618 | 18422.5 | 8728.7 | 14343.6 | 17529.3 | 19542 | 21213.7 | 11846.6 | 23256.2 | 14272.7 | 16747.7 | 22923.5 | 10108.2 | 21825.8 | 11091.1 | 12044.3 | 13502.5 | 22328.5 | 15164.6
949 | 2-docosahexaenoylglycerophosphocholine* | Lipid | Lysolipid | 35883 | LC/MS Pos | 5507 | 568.3 |  |  |  |  | 28400.5 | 766867.1 | 50810.6 | 650665.4 | 99846.2 | 836120.9 | 51977.2 | 199226 | 157334.4 | 301504.8 | 615864.8 | 81628.6 | 557208.6 |  | 763890.6 | 135596.1 | 294330.6 | 138192.1 | 729742.8 | 176104.3 | 92907.8 | 164241.2 | 220417.3 | 159851 | 308679.1 | 533741 | 711499.6 | 628574.1 | 1064551.1 | 789521.5 | 419100.5 | 319026.2 | 21553.7 | 444253.6 | 778908.2 | 290156.3 | 79962.8 | 355910.1 | 999411.9 | 220019
923 | 2-docosahexaenoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34258 | LC/MS Pos | 5512 | 526.2 |  |  |  |  | 20265 | 469054.7 | 48163.4 | 551504.4 | 93576.5 | 498832.5 | 65230.3 | 218233.1 | 144922.1 | 264447.7 | 574365.4 | 137144.6 | 432870.3 | 8878.7 | 507237.1 | 175911.1 | 302538.8 | 144952.5 | 602948.5 | 196464.7 | 84792.3 | 202541.5 | 219636.9 | 203081.3 | 346226 | 570253.2 | 772332.2 | 468298.2 | 559697.7 | 509839 | 265452.4 | 382429.5 | 35093.9 | 415199.3 | 706626.2 | 298462.2 | 59475 | 350956.6 | 690465.3 | 269529
922 | 2-docosapentaenoylglycerophosphoethanolamine* | Lipid | Lysolipid | 34875 | LC/MS Pos | 5548 | 528.2 |  |  |  |  |  | 55230.3 | 19184.7 | 75772.6 | 19982.2 | 48481.8 |  | 23473.8 |  | 24081.4 | 82177.3 | 16989.5 | 41720.4 |  | 58299.1 | 16798.4 | 134498.9 | 90584.6 | 287167.4 | 83751.4 | 44115.7 | 113821.9 | 118053.7 | 88435.1 | 35351.9 | 28468.5 | 82319.1 | 32321.9 | 43006.2 | 40257.6 | 28200.7 | 20775 | 17087.5 | 71026.8 | 88052.4 | 36025 | 23187.9 | 75675.5 | 143989.7 | 44115.7
943 | 2-eicosatrienoylglycerophosphocholine* | Lipid | Lysolipid | 35884 | LC/MS Pos | 5565 | 546.3 |  |  |  |  |  | 287738.3 |  | 119850.7 |  | 280272.3 |  | 39984.6 | 49835.5 | 171109.7 | 113896.6 | 60492.4 | 116877.8 |  | 194777.5 | 71897.4 | 106541.7 | 100769.3 | 357827.6 | 142065.6 | 59865.8 | 115205.4 | 100769.3 | 107799.6 | 34645.4 | 58275.4 | 61905.3 | 94042.7 | 100805.8 | 143262.5 | 55801 | 55481.4 |  | 125777.4 | 80572.2 | 80222.3 | 14828.8 | 99050.8 | 176812 | 79187
229 | 2-hydroxybutyrate (AHB) | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 21044 | GC/MS | 1169.4 | 130.9 | 3347-90-8; | 440864 | C05984 | HMDB00008 | 595601.8 | 450942.4 | 390005.6 | 166004.9 | 272871.1 | 448396.8 | 398635.7 | 286330.7 | 204701.8 | 302705.5 | 292681.1 | 237319.7 | 201529.7 | 186369.2 | 186661.7 | 146611.2 | 294276.3 | 262771.3 | 207962 | 164811.4 | 262460.3 | 292769.9 | 277815.4 | 87392.5 | 240392.2 | 300311.8 | 226792.8 | 220263.5 | 259698.7 | 287647.1 | 239172.3 | 139242.8 | 228763.3 | 266187.3 | 187014.9 | 314206.3 | 296896.5 | 156095.4 | 197138.3 | 156767.4
714 | 2-hydroxyglutarate | Lipid | Fatty acid, dicarboxylate | 37253 | GC/MS | 1576 | 247 | 40951-21-1; | 43 | C02630 | HMDB00606 | 138783.1 | 146448.3 | 106151.6 | 81275.1 | 65644.4 | 95296.8 | 78673.4 | 126355.5 | 88659.1 | 84225.1 | 75359.2 | 78768.7 | 85548.5 | 75082.6 | 95533 | 56095.4 | 101721.9 | 86469.1 | 73323.3 | 87621.2 | 114734.6 | 78171.9 | 85974.8 | 102076.7 | 89989.6 | 117370.6 | 87346.4 | 101601 | 107233.1 | 86565.1 | 83669.2 | 85292.4 | 63830.7 | 71818.3 | 65740 | 92612.7 | 87059.4 | 109738.9 | 59553.1 | 77229.6
191 | 2-hydroxyisobutyrate | Amino acid | [NAME], leucine and isoleucine metabolism | 22030 | GC/MS | 1107.5 | 130.9 | 594-61-6; | 11671 |  | HMDB00729 |  |  | 103038.8 | 71785.2 |  | 105620.5 | 58629.6 |  | 88116 |  | 121068.6 | 108488.4 | 86945.9 | 76361.2 | 137332.7 |  | 121953.4 | 67763.8 | 51137.4 | 83110.7 | 71382.3 |  | 158514 | 104881 | 87934.2 |  | 107217.8 | 102768.6 | 131765.1 | 135729.2 | 106723.3 | 110879 | 62225.5 | 87646.7 | 97838.7 |  | 145250.2 | 130177.6 | 114732.1 | 104950
704 | 2-hydroxystearate | Lipid | Fatty acid, monohydroxy | 17945 | LC/MS Neg | 5705 | 299.4 | 629-22-1; | 69417 | C03045 |  | 45051.8 | 30244.7 | 27201.5 | 39738.6 | 32807.3 | 19009.1 | 42319.5 | 53662 | 12470.4 |  | 16768.9 | 21534.4 | 28348.6 | 29543.4 | 33161.2 | 17584.6 | 17998.7 | 18359.6 | 97869 | 19371.8 | 29865.1 | 44524.4 | 11027.7 | 37140.6 | 52670.7 | 39439.8 | 27483.9 | 28024.2 | 32806.7 | 30722.3 | 18065.5 | 46671.1 | 85398.3 | 23347.6 | 44179 | 72262.3 | 16680.4 | 57290.9 | 31579.5 | 52912.5
939 | 2-linoleoylglycerophosphocholine* | Lipid | Lysolipid | 35257 | LC/MS Pos | 5544 | 520.4 |  |  |  |  | 62811.3 | 1468526.3 | 85390.1 | 1384932.6 | 196695.5 | 1636282.1 | 91172.6 | 578318.6 | 156668 | 341567.9 | 604210.6 | 146466.5 | 375761.8 |  | 667408.9 | 196911.5 | 395580.8 | 273479.3 | 849434.3 | 352844.7 | 175461.2 | 327305.5 | 417984.6 | 360143.5 | 230945.7 | 357883 | 510890.2 | 513187.3 | 855804.8 | 762165.4 | 340004.2 | 263516.6 | 21020.2 | 497160.5 | 430719.9 | 320442.5 | 84884 | 441849.5 | 682112.7 | 234611.4
918 | 2-linoleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 36593 | LC/MS Neg | 5650 | 476.4 |  |  |  |  | 188300.9 | 70389.8 | 42340.9 | 63613.7 | 117310.6 | 58355.6 | 52673.1 | 97269.7 | 11094 | 14126.5 | 17475.2 | 17150.2 | 29531.7 | 11138.6 | 40357 | 21131.6 | 23244.5 | 38659.4 | 64924 | 29030.2 | 36011.2 | 28584.2 | 21726.3 | 41488.4 | 44130.8 | 46938.7 | 35323.8 | 38884.9 | 10478.8 | 39850.1 | 38199.9 | 34184.4 | 33652.4 | 20369.4 | 36832.6 | 39920.2 | 27501.9 | 22768.8 | 41564.3 | 24178.7
202 | 2-methylbutyroylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 35431 | LC/MS Pos | 2439 | 246.1 | 31023-25-3; | 6426901 |  | HMDB00378 | 31117.7 | 30675.2 | 50992.8 | 26383.7 | 17843.1 | 43223.2 | 52616.5 | 34050.8 | 35572.9 | 47801.3 | 43524.6 | 99739.8 | 56170.7 | 32259.4 | 35384 | 61644.5 | 68179.9 | 39055.9 | 57797.1 | 115292 | 73533.8 | 90503 | 32928.2 | 32546.3 | 64990.4 | 77883.3 | 121845.6 | 32776.1 | 55347.7 | 54876.1 | 54739.2 | 157525.3 | 83860.2 | 55210.8 | 120297.9 | 79900.1 | 26908.5 | 82189.5 | 63092.5 | 81419.9
937 | 2-oleoylglycerophosphocholine* | Lipid | Lysolipid | 35254 | LC/MS Pos | 5640 | 522.4 |  |  |  |  | 11076.7 | 426909.9 | 12297 | 220466.4 | 32655.5 | 394573.1 | 19655.7 | 89059.6 | 209105.6 | 514082.1 | 947489.4 | 184847.4 | 807112.3 |  | 814007.8 | 266819.5 | 478938.6 | 293210.4 | 922118.1 | 354431.3 | 148429.8 | 241352.3 | 247894.2 | 246424.6 | 217037.3 | 315815.2 | 550013.5 | 572908.8 | 623883.8 | 842926.3 | 338526.6 | 231465.7 | 18025.6 | 380176.3 | 407113.7 | 292586.4 | 54680.1 | 454611.3 | 736188.4 | 218937.7
916 | 2-oleoylglycerophosphoethanolamine* | Lipid | Lysolipid | 35687 | LC/MS Neg | 5848 | 478.3 |  |  |  |  | 36416 | 21112.3 | 5992 | 14850.2 | 26572.6 | 19186.1 | 11006.6 | 35138.7 | 29537.5 | 29209.7 | 50632.5 | 43498.4 | 75040.5 | 56913 | 51887.3 | 34692 | 24861.8 | 47869.4 | 56617.7 | 51560.9 | 40614.4 | 31303.4 | 22092.4 | 50939.8 | 46904 | 46096.7 | 41248.6 | 50437 | 13105.9 | 41212.9 | 54092.1 | 39900.7 | 59053.1 | 40173.7 | 40772.1 | 44628.6 | 19369.9 | 50029.6 | 52636.4 | 38731
932 | 2-palmitoleoylglycerophosphocholine* | Lipid | Lysolipid | 35819 | LC/MS Pos | 5482 | 494.3 |  |  |  |  |  | 35179 | 3011.8 | 38099.2 |  | 43405.2 |  | 14242.4 | 11648.4 | 39338.3 | 55833.7 | 22575.1 | 39338.3 |  | 81098.1 | 28096.5 | 36277.6 | 29721.8 | 67772.5 | 41442.5 | 11881.7 | 41956.1 | 28932.9 | 35636.7 | 19552.9 | 58243 | 41100.6 | 72434.4 | 74980.3 | 77858.3 | 21229.9 | 40093.5 |  | 58517.7 | 41199.4 | 34891.6 |  | 55691.5 | 60683.9 | 26940.3
930 | 2-palmitoylglycerophosphocholine* | Lipid | Lysolipid | 35253 | LC/MS Pos | 5604 | 496.3 |  |  |  |  |  | 257294.5 |  | 137521.4 | 16158.5 | 255287.8 |  | 52694.8 | 73593.9 | 168218.2 | 277549 | 90374.2 | 217755.8 |  | 305453.3 | 111984.5 | 206580.7 | 118781.4 | 389950.4 | 160691.2 | 43285.6 | 131685 | 95354.3 | 91416 | 56264.6 | 115043.4 | 174694.2 | 145236.8 | 325820.3 | 240999.2 | 119340.8 | 86957.9 | 6065.6 | 160280.7 | 131685 | 128645.6 | 18177.8 | 174029.3 | 303697 | 84282.5
910 | 2-palmitoylglycerophosphoethanolamine* | Lipid | Lysolipid | 35688 | LC/MS Neg | 5790 | 452.3 |  |  |  |  | 54663 | 32210.4 | 17204.8 | 29411.4 | 43673.7 | 34701.8 | 21370.6 | 53240 | 37759.2 | 25799.6 | 66340.4 | 39150.3 | 55247.9 | 39789.5 | 54278.8 | 37880.4 | 31973.2 | 54973.7 | 55650.7 | 60877.7 | 66500.8 | 54937.3 | 38374.3 | 61093.3 | 78458.4 | 81010.2 | 90109 | 65384 | 26318.9 | 64755.1 | 90830.7 | 71375.3 | 114529.9 | 51212.5 | 61486.1 | 84961.7 | 47948.7 | 62616.2 | 57315 | 60381.5
935 | 2-stearoylglycerophosphocholine* | Lipid | Lysolipid | 35255 | LC/MS Pos | 5780 | 524.4 |  | 10208382 |  |  |  | 148951.4 |  | 104959.7 | 5229 | 198591.1 |  | 41569.6 | 32122.2 | 119442.9 | 205766.1 | 38644.5 | 106690.5 |  | 171893.7 | 77247.6 | 111170.3 | 45838.3 | 169629.1 | 82652.4 | 20207.3 | 62398.8 | 25620.2 | 45736.2 | 28869.7 | 88019.7 | 76045.7 | 60283.9 | 113742.9 | 83553.5 | 42127.8 | 46796 |  | 85961.3 | 78449.6 | 46368 | 5159.6 | 99641 | 115094.8 | 58237.8
955 | 2-stearoylglycerophosphoinositol* | Lipid | Lysolipid | 39223 | LC/MS Neg | 5751.6 | 599.4 |  |  |  |  | 29819.7 | 19111.3 |  | 16187.9 | 36228.9 | 20683.8 |  | 25021.5 | 22456.5 | 32454 | 21804.8 | 23664.7 |  | 22353.3 | 29278.1 | 28721.2 | 16595.1 | 34627.8 |  | 29893.2 | 28834.7 | 36634.9 | 32863.4 | 33389.2 |  | 46413.4 | 34716.3 | 30223 | 32857.4 | 38714.8 | 34033.2 | 34372.9 | 35909 | 24513 |  | 47675.7 |  | 35694.2 |  | 34996.3
100 | 3-(4-hydroxyphenyl)lactate | Amino acid | Phenylalanine & tyrosine metabolism | 32197 | LC/MS Neg | 1395 | 181.1 | 6482-98-0; | 9378 | C03672 | HMDB00755 | 9033.8 | 8571.7 | 8084.6 | 3829.8 | 6173.8 | 7868 | 11001.5 | 6624.2 | 6257.6 | 5930.2 | 5248.5 | 5293 | 7179.6 | 5258.3 | 4516.2 | 4984.1 | 5920.2 | 4917.6 | 4887.3 | 4571.4 | 4988.8 | 3411 | 4064.5 | 1905.5 | 7663.4 | 5834.1 | 4808 | 7494.6 | 6990.6 | 5700.8 | 5293.6 | 3233 | 5237.9 | 6838.6 | 2676.6 | 5708.4 | 5257.7 | 3431.7 | 4277.8 | 3872.4
1177 | 3-aminoisobutyrate | Nucleotide | Pyrimidine metabolism, thymine containing; [NAME], leucine and isoleucine metabolism/ | 1566 | GC/MS | 1252.2 | 101.9 | 10569-72-9; | 64956 | C05145 | HMDB03911 | 157957.5 | 119691 | 124424.1 | 164664.6 | 178406 | 163662.9 | 99047.1 | 160636.5 | 65565.7 |  | 87465.2 | 83865.7 | 62221.5 | 89363.6 | 118922.9 | 141664.5 | 95405.3 | 83774.3 |  | 58772.7 | 78711.1 | 87987.2 | 95084.5 | 95084.5 | 86455.6 | 148648.9 | 103852.9 | 94766.4 | 95457.8 | 125742.1 | 125585.8 | 98146.5 | 69791.4 | 80263.4 | 72721.1 | 84622.3 | 90931.6 | 70943.8 | 70572.3 | 99046.6
821 | 3-dehydrocarnitine* | Lipid | Carnitine metabolism | 32654 | LC/MS Pos | 1020 | 160.2 | 10457-99-5; | 6991982 | C02636 | HMDB12154 | 212775.5 | 140270.1 | 169753.1 | 135322 | 207566.3 | 130488.3 | 200205.4 | 249900.5 | 86670.3 | 11689.4 | 78809.2 | 75380.5 | 153011.1 | 46116.3 | 117741.7 | 79688.2 | 35644.2 | 76500.9 | 69946.7 | 51596 | 45913.4 | 28279.7 | 62109 | 37805.9 | 37126.7 | 140459.3 | 141374.7 | 120826.2 | 61790.7 | 130362.7 | 112571.8 | 119871.5 | 33509.8 | 47067.3 | 131452.5 | 113943 | 84111.8 | 84439.1 | 64890.3 | 86343
1246 | 3'-dephosphocoenzyme A | Cofactors and vitamins | Pantothenate and CoA metabolism | 18289 | LC/MS Pos | 2211 | 688 | 3633-59-8; | 444485 | C00882 | HMDB01373 | 19254.8 | 18151.3 | 18226.8 | 18808.7 | 12282 | 13718.5 | 16025.9 | 10987.3 | 10588.4 | 14163 | 9736.6 | 9417 | 13733.7 | 14783.3 | 13362.6 | 10984.1 | 14813.5 | 18365.9 | 12881.5 | 11852.7 | 12886.3 | 14158.9 | 15703.2 | 21895.8 | 14143.7 | 15031.8 | 14935.8 | 25351.3 | 15467.9 | 12891 | 11022 | 14245.1 | 12525.8 | 8680.8 | 16336.6 | 12609.8 | 13709.4 | 9866.9 | 14976.1 | 9451.2
903 | 3-hydroxybutyrate (BHBA) | Lipid | Ketone bodies | 542 | GC/MS | 1203.5 | 116.9 | 625-72-9; | 441 | [NAME] | HMDB00357 | 3896546.8 | 1515626.1 | 1976874.5 | 2867031 | 3380957 | 1524781.6 | 2398785 | 2440726.3 | 2619097.3 | 2864096 | 2831994.8 | 2188741.5 | 2422044.8 | 2926984.8 | 3747913.5 | 3603292.3 | 3968661.3 | 3791227.5 | 2052234.1 | 2391967 | 2760266.8 | 4198103 | 4260765.5 | 4384498 | 3139022.5 | 4096510.8 | 2899132 | 2843005.8 | 3861393.8 | 3377310.3 | 2529081 | 2985683.8 | 1990599.9 | 2507754 | 3850577.8 | 3067614.8 | 3345376.8 | 2489219.8 | 2414558 | 1834645
1339 | 3-hydroxypyridine | Xenobiotics | Chemical | 21169 | GC/MS | 1187.1 | 152 | 109-00-2; | 7971 |  |  | 58502.8 |  | 48863.5 | 24327 | 33086.2 | 64918 | 41713.5 | 36904.9 | 44270 |  | 29467.9 |  | 34660.8 |  |  |  | 58292.3 | 36814.1 | 81436.8 |  | 75564.6 | 32344.5 | 33182.6 | 34762.5 | 39516.6 | 75902.6 | 31214.1 | 59212.4 | 63026.2 | 62444.1 |  | 46840 | 45215 | 60902.4 |  | 43590 | 68324.2 | 49829.9 | 57665.7 | 37833.9
529 | 3-phosphoglycerate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 1414 | GC/MS | 1756 | 299 | 80731-10-8; |  | C00597 | HMDB00807 | 274527.8 | 295672.5 | 394634.7 | 346033.6 | 202908.4 | 252740.5 | 344123.6 | 332064.5 | 274755.5 | 220951.3 | 315414.6 | 315849.7 | 313182.4 | 256255.1 | 318997.1 | 366776.2 | 510252.8 | 415321.8 | 384159.8 | 361163.9 | 492471.8 | 508179.8 | 420176.7 | 423394.1 | 403055.3 | 712425.1 | 543923.7 | 382368.2 | 462809.3 | 442272.5 | 469227 | 431791.5 | 587049.4 | 523657.4 | 644407.7 | 522911.4 | 374827.6 | 474911 | 545346.8 | 555282.4
247 | 5-aminovalerate | Amino acid | Urea cycle; arginine-, proline-, metabolism | 18319 | GC/MS | 1620.8 | 174 | 660-88-8; | 6992101138 | C00431 | HMDB03355 | 564498.3 | 357358.9 | 467558.6 | 343649.8 | 293632.7 | 395710.9 | 522948.5 | 579293.8 | 133687.4 | 229533 | 273346.3 | 262530.8 | 59078.9 | 81444.1 | 181159.7 | 210480.3 | 403890.7 | 398419.8 | 420992.9 | 450632 | 576856.5 | 645681.1 | 287822.1 | 293090.4 | 246876 | 316361 | 242194.3 | 208032 | 484778.7 | 387558.8 | 379314.7 | 372758.1 | 493670.1 | 369394 | 339781.3 | 415170.1 | 459532.7 | 513748.6 | 362837.4 | 385371.2
792 | 5-HETE | Lipid | Eicosanoid | 37372 | LC/MS Neg | 5372 | 319.2 | 73307-52-5; | 9862886 |  |  | 85934.7 | 32903.7 | 29094.7 | 37643.8 | 47837.2 | 48631 | 40985.3 | 56519.3 | 24947.7 | 34745.8 | 22004.9 | 34953.9 | 26521.5 | 27486.2 | 41511.8 | 27283.9 | 24219.7 | 14784.1 | 44024.1 | 30244.6 | 26018.5 | 26941.5 | 27703.9 | 24276.7 | 21691.5 | 14647.5 | 11985.8 | 13194.5 | 12706.4 | 27905.4 | 8131.7 | 20135.6 | 15466.9 | 8175.9 | 30824.9 | 22630.1 | 32660.8 | 9475.2 | 33907.2 | 10831.6
1206 | 5-methyltetrahydrofolate (5MeTHF) | Cofactors and vitamins | Folate metabolism | 18330 | LC/MS Neg | 1838 | 458.2 | 68703-91-3;68792-52-9; | 146 | C00440 | HMDB01396 |  | 2049.1 |  | 6115.9 | 9126.9 | 3161.9 |  | 11038.2 | 12254 | 16115.9 | 12473.5 | 10765.1 | 12513.3 | 9786.4 | 19912.3 | 12771.1 | 5743.7 | 10067.4 | 12398.1 | 9358.5 |  | 7631.4 | 3531.6 | 10043.2 | 9914.8 | 16893.6 |  | 14177 |  | 14767.7 |  | 10705.7 |  | 6300.2 | 5668 | 2862.9 |  | 7282 | 5190.7 | 5723.5
266 | 5-methylthioadenosine (MTA) | Amino acid | Polyamine metabolism | 1419 | LC/MS Pos | 2427 | 298.1 | 2457-80-9; | 439176 | [NAME] | HMDB01173 | 21063.3 | 12723.5 | 19783.8 | 12311.9 | 18271.5 | 18100.6 | 15974.3 | 14355.3 | 37500 | 41020.7 | 26266.6 | 20278.9 | 46941.1 | 42809.9 | 36736.9 | 24150.3 | 20433.3 | 26564.8 | 42572.3 | 20787.8 | 33050.7 | 16312.2 | 23173.3 | 30956.4 | 24296.3 | 21057.1 | 19585.1 | 28552.2 | 26504.5 | 35308.4 | 18629.7 | 22785.5 | 21837.9 | 23510.3 | 24491.4 | 10979.4 | 21817.4 | 33754.2 | 22960.2 | 23348
282 | 5-oxoproline | Amino acid | Glutathione metabolism | 1494 | LC/MS Neg | 744 | 128.2 | 98-79-3; | 7405 | C01879 | HMDB00267 | 31630 | 37606.4 | 39371.8 | 35673.3 | 35386.3 | 29387.1 | 45430.3 | 40486.5 | 28960.9 | 23862 | 29063.6 | 28880.6 | 29588.1 | 31667.6 | 32654.4 | 35180.5 | 48984.6 | 36622.5 | 33337.8 | 20430.7 | 28516.7 | 29582.5 | 35899.9 | 37228.6 | 39626 | 59016.6 | 46420.5 | 31649.2 | 42124.5 | 34178.4 | 36702.6 | 47035.3 | 32055.4 | 27610 | 49853.6 | 34545.7 | 29983.8 | 27468.3 | 32780.8 | 35514.1
862 | 6-beta-hydroxylithocholate | Lipid | Bile acid metabolism | 36807 | LC/MS Neg | 4826 | 391.3 |  | 5283821 | C15515 | HMDB00811 | 13990.5 | 12279.1 | 10206.1 | 12745.1 | 22433.5 | 5789.7 | 7540.3 | 12847.3 | 5866.8 | 15764.9 | 19731.5 | 37271 | 29069.4 | 24185.8 | 20103 | 11307.8 | 7114.9 | 22341.2 | 12645.9 | 10258.5 | 7430.5 | 10613.5 | 11437.7 | 35850.8 | 6844.7 | 22341.8 | 22856 | 28214.1 | 15632.1 | 23651.5 | 11327.9 | 13789.2 | 7132.8 | 11687.5 | 21064.3 | 23216.4 | 16076.6 | 8801.5 | 34320.6 | 11263.3
787 | 6-keto prostaglandin F1alpha | Lipid | Eicosanoid | 20476 | LC/MS Neg | 4180 | 369.3 | 58961-34-8;58962-34-8; | 5280888 | C05961 | HMDB02886 |  |  |  |  |  |  |  |  | 8779.2 | 6446.9 | 14741.2 | 46876 | 29167.5 | 5887.6 | 20590.2 | 28884.5
545 | 6-phosphogluconate | Carbohydrate | Nucleotide sugars, pentose metabolism | 15442 | LC/MS Neg | 588 | 275.1 | 921-62-0;53411-70-4; | 91493 | C00345 | HMDB01316 |  | 20633.9 | 22856.4 | 33101.2 | 27024.5 | 20639.2 | 36441.1 | 28581 | 21025 | 18711.1 | 26021.2 | 21173.2 | 19130.9 | 15925.5 | 27181.4 | 27623.3 | 21541.3 | 23220.4 | 19504.3 | 18855.2 | 9958.7 | 21549.4 | 20620.4 | 20011.6 | 20411.6 | 32896.3 | 21788.3 | 21560.4 | 12963.3 | 19318.5 | 8577.6 | 19257.3 | 14107.9 | 15720.7 | 24805.2 | 23363.3 |  | 21006.2 | 19038.2 | 19359.8
1023 | 7-alpha-hydroxycholesterol | Lipid | Sterol/Steroid | 35692 | GC/MS | 2300 | 456.2 | 566-27-8; | 107722 | C03594 | HMDB01496 | 47345.5 | 41051.6 | 45771.5 | 28770.8 | 29560.9 | 49018.5 | 56037.5 | 66701.2 |  |  | 18899.3 | 20748.1 | 5400.4 |  | 10461.2 | 18742.9 | 33531.8 | 41210.3 | 53256.8 | 51778.3 | 86989.4 | 115408.2 | 40581.4 | 34485 | 52573.9 | 53369.6 | 46065 | 41590.2 | 74682.8 | 56102.8 | 62399.2 | 110809 | 97975.5 | 82546.5 | 54258.1 | 116616.9 | 73875.8 | 79144.7 | 64872.3 | 75991.8
1024 | 7-beta-hydroxycholesterol | Lipid | Sterol/Steroid | 35092 | GC/MS | 2340 | 456.4 | 566-27-8; | 473141 | C03594 | HMDB06119 | 51521.1 | 50886 | 64175.6 | 26274.5 | 39191 | 55412.7 | 62302.8 | 75714.1 | 24258.6 | 33892.5 | 38128.7 | 58470.1 | 11607.6 | 15266.1 | 21194.2 | 45780.5 | 76240 | 89564 | 105436 | 119507.3 | 166771.6 | 153220.3 | 39808.2 | 71169.1 | 90378.7 | 75975.3 | 70643.2 | 62458.3 | 113511.4 | 121676.6 | 95740.6 | 59134.3 | 165531 | 108499.5 | 82897.1 | 101842.1 | 96673.3 | 114955.7 | 92961.6 | 108339.8
712 | 9,10-hydroxyoctadec-12(Z)-enoic acid | Lipid | Fatty acid, dihydroxy | 38399 | LC/MS Neg | 5177 | 313.3 | 263399-34-4; | 9966640 | C14828 | HMDB04704 | 46734.6 | 28264.3 | 37055.1 | 29026.3 | 49897.1 | 24898.4 | 40788.6 | 64732.5 | 5292.1 | 5693.3 | 9019 | 12875.7 |  |  | 8915.9 | 6422.6 | 23664.8 | 25749.7 | 25749.7 | 26535 | 26985.4 | 45712.2 | 24846.9 | 18700.1 | 20635.2 | 30727.1 | 20712.6 | 15891.5 | 34415.1 | 24229.1 | 20007 | 40713.9 | 26042.1 | 20762.8 | 40550.4 | 55724.8 | 36134.4 | 22645.1 | 23887.9 | 37700.5
822 | acetylcarnitine | Lipid | Carnitine metabolism | 32198 | LC/MS Pos | 1203 | 204.2 | 5080-50-2; | 7045767 | C02571 | HMDB00201 | 32242.2 | 28822.2 | 22786.3 | 19725.4 | 30897.2 | 36380.8 | 27169.7 | 38214.8 | 28915.2 | 23133.6 | 40400.4 | 41373.7 | 36153.3 | 23901 | 35107.2 | 34952.4 | 32933.1 | 25263 | 42853.3 | 54761.8 | 46607.3 | 38771.7 | 39857.4 | 19655.8 | 31480 | 35445 | 43374.1 | 14805.1 | 65978.6 | 27549.8 | 35672.5 | 49568.1 | 33536.4 | 38351.8 | 41656.5 | 50842 | 56532 | 37341.2 | 40803.7 | 44057.6
1105 | adenine | Nucleotide | Purine metabolism, adenine containing | 554 | GC/MS | 1804.2 | 264 | 73-24-5; | 190 | [NAME] | HMDB00034 | 77655.9 | 56620.3 | 86855.9 | 71773.9 | 90176.2 | 96002.4 | 90213.9 | 87157 | 220505.9 | 245750.5 | 163200 | 106146.1 | 221010.8 | 226038 | 185477.5 | 130748.7 | 131779.4 | 141141.2 | 189171.6 | 112675.1 | 172027.9 | 109047 | 119305.5 | 140582.2 | 111322.2 | 121897.9 | 114288.2 | 176870.4 | 187953 | 192944.5 | 96836 | 104084.4 | 132199.9 | 135327.2 | 110684 | 65536.1 | 115267.6 | 138713 | 96699.2 | 100729.5
1106 | adenosine | Nucleotide | Purine metabolism, adenine containing | 555 | LC/MS Pos | 1650 | 268.1 | 58-61-7; | 60961 | C00212 | HMDB00050 | 91961.6 | 58337.6 | 87177.4 | 104110 | 85339.8 | 53718.9 | 78539.4 | 74301.4 | 47036.6 | 33300.3 | 38648.8 | 27759.8 | 46554.6 | 36149.8 | 78776.2 | 37600.3 | 57438.1 | 75502.1 | 53697.8 | 36826.8 | 53181.1 | 40607.1 | 52668 | 69702.7 | 56841.7 | 62844.6 | 41832.9 | 73944.4 | 47713.7 | 50652.1 | 34166.3 | 44997.4 | 40868.6 | 54982.7 | 55003.8 | 55528.3 | 55793.9 | 60408.3 | 62539.5 | 39880.4
1112 | adenosine 2'-monophosphate (2'-AMP) | Nucleotide | Purine metabolism, adenine containing | 36815 | LC/MS Pos | 1625 | 348.1 | 130-49-4; |  | C00946 | [NAME] | 556994.1 | 295500 | 467015.9 | 414692.2 | 469416.1 | 267932.6 | 464585.1 | 452315.4 | 329558.3 | 500665.5 | 349188.3 | 337866.1 | 336641 | 342162.1 | 495967.2 | 461505.5 | 412263.5 | 418629.3 | 344296.2 | 346698 | 382116.5 | 342044.2 | 543481.9 | 421189.9 | 369909.5 | 554133.9 | 412710.2 | 532904.8 | 404965 | 533217.3 | 303414.4 | 401077.9 | 299352.9 | 360801.2 | 423554.5 | 402536.3 | 426587 | 438032.4 | 344171.1 | 356839.3
1118 | adenosine 3',5'-diphosphate | Nucleotide | Purine metabolism, adenine containing | 15691 | LC/MS Neg | 602 | 426 | 75431-54-8; |  | C00054 | HMDB00061 |  | 5266.6 |  | 15917.2 | 27747.3 | 9002.5 | 30304.3 | 27798 | 17217.6 | 10707.7 | 18252.3 | 7557.7 |  | 11153.5 | 19407.4 | 16550.6 | 9549.5 | 26755.9 |  | 10499.9 |  | 18797.6 | 27635.9 | 27029.1 | 16148.5 | 30980.3 |  | 27470.9 | 20606.2 | 29998.2 |  | 11924.3 |  | 23647.1 | 12838 | 18862.1 | 21760.9 | 24618.8 | 13544.3 | 19587.8
1113 | adenosine 3'-monophosphate (3'-AMP) | Nucleotide | Purine metabolism, adenine containing | 35142 | LC/MS Pos | 1451 | 348.1 | 84-21-9; | 15938966 | C01367 | [NAME] | 43353.8 | 36216.9 | 37930.5 | 45599.8 | 40011 | 36972.8 | 52498 | 45549.9 | 35612 | 40333.3 | 36849.9 | 38942.6 | 40909.5 | 25558 | 47008.1 | 34485.5 | 45407.4 | 56664.4 | 47627.4 | 39353.3 | 52761.5 | 53642.8 | 51589.4 | 57873.3 | 50385 | 64709.7 | 48250.3 | 47449.3 | 50732.3 | 49292.4 | 42079.4 | 50413.7 | 45109 | 44966.6 | 54903.2 | 48412.8 | 43138.6 | 41548.5 | 44674.3 | 43109.5
1114 | adenosine 5'-monophosphate (AMP) | Nucleotide | Purine metabolism, adenine containing | 32342 | LC/MS Pos | 1210 | 348.1 | 149022-20-8; | 15938965 | C00020 | HMDB00045 | 154998.6 | 90612 | 143103.8 | 140612.2 | 179863.2 | 84040 | 166265.7 | 147365.6 | 83398 | 87822.9 | 78846.1 | 64558.2 | 83279 | 106426.8 | 154800.7 | 88815.3 | 90172.4 | 137428.2 | 90525.2 | 71359.5 | 98683.2 | 84707 | 111822.8 | 146932.6 | 98795.7 | 122060.6 | 95841.9 | 169123.7 | 83671.7 | 95755.1 | 64435.9 | 77135.2 | 55345.1 | 139717.4 | 112119.7 | 83348.3 | 85570.8 | 116122.9 | 80391.7 | 64293.1
713 | adipate | Lipid | Fatty acid, dicarboxylate | 21134 | GC/MS | 1522.2 | 110.9 | 124-04-9; | 196 | C06104 | HMDB00448 | 78341.1 | 53193.4 | 44729.5 | 36840.9 | 103943.3 | 33318.6 | 44485.3 | 59075.1 | 36823.9 | 44422.1 | 26599.6 | 50655 | 36014 |  | 63431 | 54738.7 | 35581.6 | 64383.1 | 35966.8 | 41030 | 45188.5 | 48699.5 | 75196.6 | 43456.2 | 48699.5 | 91078.6 | 49322.7 | 35907.2 | 94013.3 | 47022.3 | 68601.7 | 50972 |  | 45318.6 | 34355.4 | 95061.7 | 68059.6 | 53824.4 | 53166.2 | 36366.4
665 | adrenate (22:4n6) | Lipid | Long chain fatty acid | 32980 | LC/MS Neg | 5684 | 331.3 | 2091-25-0; | 5282844 | C16527 | HMDB02226 | 933506.8 | 530371.8 | 370211.4 | 464302.2 | 548184.8 | 508080.6 | 382172.9 | 574161.3 | 614252 | 905457.1 | 693892.1 | 754480.2 | 832851.4 | 982064.6 | 1243209.4 | 860504.2 | 165014.8 | 257947.7 | 496666.5 | 325876.1 | 261235.7 | 295590.3 | 131229.7 | 291373.8 | 99795.9 | 139593.5 | 218826.6 | 208807.1 | 104875.9 | 162246.9 | 236442.6 | 184413.2 | 325728.4 | 200206.6 | 193908 | 215218.5 | 119927.9 | 205455.8 | 151874.5 | 244023.8
27 | alanine | Amino acid | Alanine and aspartate metabolism | 1126 | GC/MS | 1147.6 | 115.9 | 56-41-7; | 59507311724 | C00041 | HMDB00161 | 100620768 | 105319520 | 105357088 | 103301816 | 96384776 | 106019456 | 86891600 | 102832288 | 66875464 | 69579768 | 59665024 | 65700240 | 72514160 | 66107760 | 77427416 | 87082440 | 74928312 | 69646696 | 60091796 | 64351124 | 76854624 | 49795420 | 56491104 | 51275716 | 60578832 | 79634776 | 64856640 | 66740560 | 54115300 | 66337716 | 61517784 | 58048052 | 56242276 | 60627772 | 73474984 | 64238128 | 58727016 | 53883240 | 65570016 | 50706324
1150 | allantoin | Nucleotide | Purine metabolism, urate metabolism | 1107 | GC/MS | 1809.8 | 518.3 | 97-59-6; | 204 | C02350 | HMDB00462 | 1264570.1 | 785071.3 | 901951.4 | 818809.4 | 619181.2 | 597393.2 | 830438.2 | 1039540.3 | 730429.3 | 661460.4 | 710486.8 | 976732.6 | 753169.4 | 756187.7 | 837275.1 | 1218967.6 | 919005.6 | 786318.1 | 781178.3 | 961660 | 858719.5 | 796645.9 | 553288.3 | 577760.1 | 682618.3 | 1147712.6 | 761252.7 | 731566.9 | 681069.9 | 585875 | 907184.7 | 726665.9 | 850199.8 | 787312.6 | 777904.1 | 696717.1 | 723976.9 | 605780.6 | 956863.4 | 774010.9
198 | alpha-hydroxyisovalerate | Amino acid | [NAME], leucine and isoleucine metabolism | 33937 | GC/MS | 1208 | 145.1 | 600-37-3; | 99823 |  | HMDB00407 | 103146.6 |  | 57249.7 | 74959.3 | 59475.2 | 102764.3 | 77770 | 64177.2 | 80463 | 94662.2 | 72873.1 | 88867.9 | 63733.7 | 67296.1 | 111970.4 | 103614.7 | 79337.1 | 36005.1 | 89586.5 | 54513 | 54362.1 | 46939.7 | 55853.6 | 92083.1 | 70057 | 79935 | 82957.9 |  | 81042.6 | 101345.6 | 21372.6 | 69465.1 | 77891.7 | 44953.5 | 53877.1 | 75683.8 | 95046.3 | 84834.4 | 53144 | 43969.2
868 | alpha-muricholate | Lipid | Bile acid metabolism | 34092 | LC/MS Pos | 5167 | 373.3 | 2393-58-0; | 3083761 | C17647 | HMDB00506 | 164071.2 | 121622.4 | 108839.4 | 229920.6 | 168909.1 | 127056.6 | 132106.5 | 169953.5 | 59583.3 | 164670.1 | 300010.4 | 317424.3 | 208242.4 | 85490.6 | 239261.2 | 144671.5 | 82342.7 | 166146 | 111785.7 | 94502.4 | 128219.3 | 104323.3 | 112320.4 | 276657.2 | 67482.1 | 165796.8 | 203167.5 | 106713.3 | 106139.6 | 154626.4 | 89377.6 | 101252 | 63930.7 | 62742.5 | 191289.1 | 124085.6 | 152435.5 | 76867.6 | 251402.3 | 133269.3
1266 | alpha-tocopherol | Cofactors and vitamins | Tocopherol metabolism | 1561 | GC/MS | 2305.4 | 502.5 | 59-02-9;10191-41-0; | 14985 | C02477 | HMDB01893 | 34981.5 | 48722 | 57449.3 | 40344.1 | 81607.2 | 37517.5 | 55727.3 | 54809.6 | 241522.8 | 298588.3 | 244169 | 230980.3 | 315517.6 | 350543.7 | 276199.3 | 214760.3 | 83738.7 | 114342.5 | 81657.1 | 53396.4 | 76079.2 | 24093.2 | 50889.8 | 96556.7 | 119353.1 | 138772.7 | 86606.6 | 163239.8 | 9481.7 | 87753 | 92340.2 | 53964.7 | 33158.2 | 69933.4 | 66788.8 | 29362.8 | 50058.6 | 89320.1 | 61028.5 | 67135.9
650 | arachidate (20:0) | Lipid | Long chain fatty acid | 1118 | GC/MS | 2071.2 | 369.3 | 506-30-9; | 10467 | C06425 | HMDB02212 | 62566.2 | 88638.9 | 75312.4 | 64454.5 | 39002.4 | 57264.2 | 54085.8 | 33813.1 | 66433.2 | 39362 | 27266.4 | 24964.7 | 52028 | 111358.2 | 35026.2 | 54898 | 42722.6 | 42912.8 | 42092 | 50112.8 | 48663.2 | 37344.4 | 36761.2 | 39942.5 | 54244.2 | 75431.6 | 77560.3 | 47238.3 | 34838.5 | 42203.2 | 66077 | 42265.7 | 42011.1 | 37347.1 | 41373 | 48203.4 | 45509.4 | 42078.2 | 36834.6 | 45319.2
659 | arachidonate (20:4n6) | Lipid | Long chain fatty acid | 1110 | LC/MS Neg | 5525 | 303.4 | 506-32-1; | 444899 | C00219 | HMDB01043 | 5845342 | 3448136 | 2393384.5 | 3012306.5 | 5491189.5 | 3864208.5 | 3455949 | 4080509.8 | 10010664 | 6999845 | 9393548 | 7606764 | 13585896 | 9187624 | 13044343 | 8111780.5 | 4000821.8 | 4280381.5 | 6269423 | 4052008 | 3228437.8 | 3236251 | 4006208.3 | 4850365.5 | 1745679.5 | 1660217.1 | 1403879.8 | 1896403.4 | 931785.6 | 1582077 | 1337716.5 | 1805938.3 | 2088954.4 | 2104202.5 | 3179120.5 | 2281333 | 2161872.8 | 2183296 | 3157825.8 | 1727445
241 | arginine | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1638 | GC/MS | 1608.5 | 142 | 1119-34-2; | 5246487232 | C00062 | HMDB00517 | 71443.4 | 229694.1 |  | 55882.9 |  | 139120 |  | 16670.9 |  | 87833.5 | 31776.2 | 186124.7 | 68025.9 | 57091 | 23753.4 | 94141 | 45114.3 | 52899 | 68599.8 | 199987.2 | 124840.7 | 60338.8 |  | 35217.9 |  | 91269 | 89268.7 | 48131 | 30019.5 |  | 106712.8 | 144958.6 | 82378.3 | 61736 |  | 74889.7 |  | 29456.8 | 14090.8
1197 | ascorbate ([NAME]) | Cofactors and vitamins | Ascorbate and aldarate metabolism | 1640 | GC/MS | 1850.1 | 332.1 | 134-03-2; |  | C00072 | HMDB00044 | 548339.1 | 1214724.5 | 1136999.5 | 1993841.1 | 1710257.8 | 879238.5 | 531789.6 | 708529.9 | 5476983.5 | 5917823 | 3395649.8 | 4825116.5 | 6191568.5 | 8106746.5 | 4829339 | 5386127.5 | 3119421 | 4706425.5 | 3163144.5 | 2740726 | 888671.3 | 599383 | 1929604.6 | 5855581.5 | 2899037.3 | 2159058.3 | 2369626 | 4277217.5 | 2491819 | 1595669 | 809325.4 | 706419.6 | 7346246 | 3367930.8 | 2090074.6 | 305193.7 | 584804.3 | 2300642.3 | 2858343.5 | 671848.7
25 | asparagine | Amino acid | Alanine and aspartate metabolism | 512 | LC/MS Pos | 669 | 133.1 | 70-47-3; | 62676992089 | C00152 | HMDB00168 | 439263.8 | 447471.8 | 400275 | 473773.4 | 569849.1 | 403428.6 | 377928.3 | 399766.7 | 427684.4 | 439294.4 | 489616.8 | 448421.3 | 483074.7 | 384870.3 | 512484.9 | 522876.1 | 420535.8 | 351773.4 | 391339.9 | 431046.2 | 395660.9 | 315856.8 | 476385.6 | 377257 | 402920.3 | 481206.1 | 357297.7 | 366568.9 | 293286.9 | 411205.6 | 341818 | 434437.1 | 265672 | 328322.1 | 411515.9 | 335515.4 | 362601.9 | 383903.8 | 399898.1 | 364174.6
24 | aspartate | Amino acid | Alanine and aspartate metabolism | 15996 | GC/MS | 1529.7 | 232 | 56-84-8; | 5960 | C00049 | HMDB00191 | 11264566 | 11090385 | 13348638 | 16670624 | 19029026 | 11088890 | 9690083 | 10292700 | 8474606 | 9063258 | 7922581.5 | 10733042 | 8254647.5 | 6675957 | 15143353 | 12457033 | 10374918 | 8803236 | 9855941 | 8879329 | 11617591 | 7789140.5 | 8613756 | 12012709 | 8206720.5 | 13661527 | 10233934 | 8895932 | 7623670.5 | 10100618 | 9436216 | 11462945 | 7126756.5 | 6162569.5 | 11252580 | 6760388 | 7021171.5 | 7834099 | 9473793 | 6262363
360 | aspartylleucine | Peptide | Dipeptide | 40068 | LC/MS Pos | 2310 | 247.2 | 3062-14-4; | 332962 |  |  | 12910.4 |  | 6211.8 |  | 9838.4 |  | 4728.5 |  |  | 10831.6 | 3957 | 9388.2 | 8528 | 5444.8 | 11264.7 | 14107.7 |  | 4933.6 |  | 6990.6 | 9053.9 |  | 9753 | 12188.5 | 4566.9 | 4243 | 8800.7 | 8528 | 8235.6 |  |  | 6536.8 |  | 11407.4 | 9249.6 | 9742.5 | 6832.5 | 6271.5 | 5122.2
26 | beta-alanine | Amino acid | Alanine and aspartate metabolism | 55 | GC/MS | 1451.8 | 174 | 56-41-7;107-95-9; | 2394755801 | C00099 | HMDB00056 | 368738.5 | 308297.2 | 356134.2 | 558137.1 | 570273.2 | 296645.5 | 386863.3 | 352417.5 | 295303.8 | 292793.4 | 296783.8 | 247207.2 | 275711.3 | 457930.7 | 349385.9 | 352726.3 | 433935.5 | 432195.4 | 222399.4 | 193735.3 | 275106.5 | 356955.3 | 355757.8 | 362928.2 | 405714.3 | 476251.2 | 213079.7 | 514013.8 | 301156.1 | 580826.6 | 206840.8 | 274005.8 | 192167.5 | 548080.4 | 366836.3 | 319666.2 | 415112.9 | 341722.1 | 407716.4 | 237095
22 | betaine | Amino acid | Glycine, serine and threonine metabolism | 3141 | LC/MS Pos | 721 | 118.2 | 107-43-7; | 247 |  | HMDB00043 | 830507.6 | 813946.3 | 975833.1 | 1238579.4 | 987883.3 | 1082346.3 | 1210963.8 | 1088538 | 1258088 | 1499486.1 | 764525.9 | 678716.6 | 1480716.6 | 1635796.5 | 1171439.1 | 1260869.1 | 1312554.1 | 1370362.6 | 1443343.5 | 1360517.9 | 1277382 | 1096679 | 970502.7 | 1290774.3 | 1201732.6 | 1131545.5 | 1163817.4 | 1136016 | 1214789.8 | 1298561.4 | 1237304 | 1086826.4 | 1361388.8 | 1621685.8 | 1147778.9 | 1174117.3 | 765119.9 | 1324523.3 | 1285695.8 | 814396.2
23 | [NAME] | Amino acid | Glycine, serine and threonine metabolism | 15499 | LC/MS Pos | 639 | 120.2 | 7758-31-8; | 249 | C00576 | HMDB01252 | 557269.4 | 433692.4 | 645916.2 | 575594.5 | 443535.8 | 522496.8 | 699900.2 | 559433.9 | 437811.3 | 101698.2 | 352638.2 | 427811.7 | 564190.5 | 275805.5 | 431259.7 | 546995.6 | 449183.7 | 516336 | 443230.4 | 442971.8 | 323614.4 | 435378.5 | 313297.8 | 456512.5 | 382202.8 | 477521.1 | 457086.6 | 320063.5 | 232093 | 162855.3 | 311661.4 | 436561.2 | 351133.3 | 330571 | 446780.3 | 412103.1 | 107038 | 311313.2 | 349900.3 | 276179.3
864 | beta-muricholate | Lipid | Bile acid metabolism | 31885 | LC/MS Pos | 5191 | 391.2 | 2393-59-1; | 3083762 | C17726 | HMDB00415 | 162938.4 | 127752.6 | 94741.5 | 185398.5 | 125712.7 | 112254.8 | 115533.3 | 108072.4 | 50735.1 | 177365 | 337525.3 | 284726 | 340670.9 | 86539.2 | 273596 | 166129.5 | 72935.1 | 132536.4 | 111676.5 | 87993.6 | 87801.8 | 74019.4 | 105302.3 | 232214.8 | 42342.2 | 203609.6 | 162934.3 | 93339.4 | 98474.1 | 93822.8 | 68888.7 | 72466.4 | 49061.3 | 47503.3 | 154774.4 | 108906.4 | 98899.3 | 82767.6 | 223820.1 | 99616.4
1208 | biopterin | Cofactors and vitamins | Folate metabolism | 12358 | LC/MS Pos | 1555 | 238.1 | 22150-76-1; | 445040 | C06313 | HMDB00468 | 30465.9 | 23989 | 28134.3 | 34142.8 | 24084.5 | 24332.7 | 33374.3 | 26077.3 | 11638.1 | 12542.6 | 11162.1 | 10592.2 | 9432.5 | 12116.6 | 14458.4 | 15930.7 | 14313.5 | 15641.9 | 10906.9 | 15667.3 | 16233.6 | 18939 | 18007.3 | 13472.8 | 13317.7 | 19314.6 | 11899.1 | 17195.4 | 19433.2 | 15030.8 | 16232.2 | 18643.5 | 17417.4 | 16214.5 | 19101.9 | 20843.1 | 22136.1 | 16455.6 | 17633.2 | 18062.2
812 | butyrylglycine | Lipid | Fatty acid metabolism (also BCAA metabolism) | 31850 | LC/MS Pos | 2077 | 146.1 | 20208-73-5 ; | 88412 |  | HMDB00808 | 181541.2 | 64011.3 | 61799.7 | 27069.4 | 38558.9 | 48001.6 | 85908.1 | 63578.3 | 32445.2 | 27651 | 23198.7 | 27564.7 | 38396.5 | 35714 | 22670.6 | 31806.3 | 42136 | 32596.7 | 27658.1 | 31315.2 | 27400.8 | 33753.6 | 38039 | 19049.4 | 21132.2 | 36036.6 | 31557.5 | 33270.7 | 31957.7 | 36875.9 | 28295.6 | 23280.1 | 41281.6 | 29754.1 | 34222.7 | 44463.6 | 31358.2 | 21721.2 | 24113 | 29181
1059 | campesterol | Lipid | Sterol/Steroid | 33997 | GC/MS | 2353 | 129 | 474-62-4; | 173183 | C01789 | HMDB02869 | 324492.6 | 569653.6 | 668100.7 | 628275.3 | 587176 | 2846239.5 | 610752.9 | 411115.2
622 | caprate (10:0) | Lipid | Medium chain fatty acid | 1642 | LC/MS Neg | 5092 | 171.2 | 112-37-8; | 2969 | C01571 | HMDB00511 | 9641.8 | 10286.5 | 9039.5 | 8856.6 | 11208.1 | 9156.2 | 7376.3 | 8382.6 | 12071.3 | 6674 | 9118 | 12363.8 | 8893.1 | 7057.5 | 9543.5 | 14524.3 | 9718.3 | 13008 | 10983.1 | 8853.5 | 6893.8 | 10384.4 | 11043.8 | 11749.8 | 10726.7 | 9194.4 | 7381.8 | 13323.2 | 6225.3 | 17405.9 | 8135.7 | 7692.1 | 6505.4 | 9448.5 | 8134 | 6157.3 | 9234.8 | 9158.5 | 9713.6 | 8449.4
618 | caproate (6:0) | Lipid | Medium chain fatty acid | 32489 | LC/MS Neg | 2766 | 115.2 | 142-62-1; | 8892 | C01585 | HMDB00535 | 12084.3 | 4407.6 | 37810.9 | 15602.9 | 7773.3 |  | 28769.8 |  |  | 8246.4 | 6067.9 |  |  |  |  |  |  | 3761.5 | 6002.4 | 8327.9 | 4201 | 7067 | 4327.1 | 4858.3 |  |  | 5248.8 |  | 6919.7 | 6323.7 | 1812.6 | 3597.4 | 4357 | 6035.2 |  | 5661 |  | 6277.3 |  | 4468
820 | carnitine | Lipid | Carnitine metabolism | 15500 | LC/MS Pos | 702 | 162.2 | 461-05-2; | 10917 |  |  | 1028279.4 | 774499.5 | 993751.5 | 924497.5 | 1126465.6 | 925915.4 | 969832.9 | 890273.4 | 712372.7 | 737262.4 | 668715.8 | 626758.4 | 841315.5 | 740557.3 | 844288.5 | 646968.9 | 813601.3 | 990657.4 | 914147.6 | 803917.9 | 999537.7 | 802021.7 | 812235.1 | 1026587.2 | 970484.1 | 1003506.4 | 900623.3 | 1029633 | 994866.8 | 935494.9 | 894055.6 | 992634.3 | 894783.3 | 1088698.8 | 923520.9 | 1033552.4 | 744170.7 | 888590.3 | 962519.8 | 666776.5
164 | C-glycosyltryptophan* | Amino acid | Tryptophan metabolism | 32675 | LC/MS Pos | 1912 | 367.1 |  |  |  |  | 38061.6 | 28692.1 | 33979.1 | 33525.4 | 33490 | 28615.6 | 37431.4 | 35867.6 | 29739.4 | 35022.3 | 31371.7 | 35980.8 | 44626.9 | 33235.2 | 48953.7 | 40504.4 | 27598.7 | 29662.2 | 29750.5 | 28252.9 | 33018 | 28160.3 | 26835.6 | 28658.4 | 24850.1 | 33806.7 | 28451.6 | 29827.7 | 29498.1 | 25460.6 | 19529.3 | 28687.9 | 19008.6 | 29852.7 | 33066.6 | 29091.9 | 23008.8 | 33602.2 | 28164.8 | 27716.1
842 | chenodeoxycholate | Lipid | Bile acid metabolism | 37789 | LC/MS Neg | 5250 | 391.4 | 474-24-9;474-25-9; |  | [NAME] | HMDB00518 | 51512.4 | 40091.8 | 33762 | 63344.6 | 72723 | 51570.8 | 40239.6 | 65573 | 60617.7 | 105097.3 | 106325 | 173542.5 | 195824.4 | 127822.6 | 159967.2 | 89213.8 | 96056.8 | 204210.1 | 112288.3 | 114498.9 | 91755.7 | 75139.7 | 50826 | 193053.6 | 78810.4 | 51624.1 | 70285 | 88525.2 | 69727.8 | 81265.5 | 90980.4 | 81195.9 | 54225.7 | 109989.6 | 158337.5 | 120539.4 | 110258.8 | 72160.6 | 231730.4 | 79629.4
837 | cholate | Lipid | Bile acid metabolism | 22842 | LC/MS Neg | 5148 | 407.4 | 81-25-4; |  | C00695 | HMDB00619 | 193904.7 | 144855.2 | 113831.7 | 363871.6 | 355661 | 151663.2 | 140568.6 | 277340.1 | 55488.5 | 106797.4 | 112468.8 | 267573.3 | 169560.8 | 94713.1 | 162866.5 | 121074.8 | 87261.5 | 156880.5 | 114040.4 | 102203.4 | 81329.8 | 71976.5 | 55996.1 | 252229.5 | 67085 | 125102.6 | 118895.8 | 101301.8 | 73061.9 | 96453.7 | 85652.8 | 96295 | 36417.4 | 51489.3 | 140650.3 | 137928.3 | 116910.4 | 55507.9 | 223636.1 | 80286.2
1020 | cholesterol | Lipid | Sterol/Steroid | 63 | GC/MS | 2316.9 | 329.3 | 57-88-5; | 6432564 | C00187 | HMDB00067 | 11468658 | 12005153 | 12132986 | 13031454 | 11734298 | 10259069 | 11154225 | 11085137 | 13856166 | 14764812 | 13798962 | 12719239 | 16495191 | 15200654 | 16023196 | 19115398 | 16566503 | 17331650 | 14662867 | 15096513 | 16192626 | 14684134 | 12486749 | 13962738 | 14868544 | 13621048 | 14026170 | 14096003 | 14032569 | 14806276 | 14859560 | 12906129 | 13263081 | 16172280 | 13825191 | 12864182 | 14122733 | 16759627 | 15992834 | 10808508
881 | choline | Lipid | Glycerolipid metabolism | 15506 | LC/MS Pos | 674 | 104.2 | 67-48-1; | 170746 |  |  | 1541893.1 | 1008800.3 | 1156067.5 | 929047.9 | 1212708.5 | 1071894.9 | 1227778 | 1111141.3 | 1309176 | 1850823.9 | 1290163.8 | 1535429.6 | 1525232.9 | 1451945.5 | 1141253.8 | 1317417.9 | 1101389 | 1092384.8 | 1427341.1 | 1398214.8 | 1616076.9 | 1125210.8 | 1603134.4 | 1154387.6 | 1271253.1 | 1162536.8 | 1175522.1 | 1478565.4 | 1629269.6 | 1660319.5 | 1447915.4 | 1371629.4 | 1321082 | 1423985.8 | 977310.6 | 1312840.3 | 1732907 | 1337472.6 | 1387869.4 | 1311907.1
875 | choline phosphate | Lipid | Glycerolipid metabolism | 34396 | LC/MS Pos | 695 | 184.1 | 72556-74-2; | 135437 |  |  | 519804.3 | 702256 | 576659.8 | 553036.2 | 371962 | 1053987.5 | 510509.9 | 520371.7 | 885086.2 | 986255.3 | 597017.9 | 674173.9 | 1029445.9 | 808171.6 | 701003.6 | 682650.1 | 620199.2 | 600516.8 | 845766.8 | 712478.5 | 735759.7 | 582044.4 | 478990.2 | 591633.4 | 615628.9 | 432442.8 | 469820.9 | 480421 | 566320.7 | 369029.3 | 573693.4 | 513514.2 | 716232.5 | 623187.4 | 497824.4 | 577467 | 416054.5 | 507744.9 | 693358.4 | 451643.1
641 | cis-vaccenate (18:1n7) | Lipid | Long chain fatty acid | 33970 | GC/MS | 1987 | 339.3 | 693-72-1; | 5282761 | C08367 |  | 853175.9 | 459939.2 | 684981.9 | 349089.7 | 784475.6 | 448504.4 | 389542.3 | 697646.9 | 3400187.8 | 4484968 | 3228437.8 | 2976613.3 | 3926978.5 | 9154052 | 3631884 | 4170925.8 | 1904605.1 | 1799988.3 | 2358475 | 1949667.5 | 2231886 | 1431712.1 | 1328927.9 | 1691992.1 | 1210847.8 | 647058.3 | 1123468.6 | 1234145 | 975593.6 | 1402667.1 | 1505451.3 | 1138532.4 | 1696692.1 | 1437436.4 | 1119532.3 | 858134.8 | 1199757.6 | 1579884.6 | 1708850.4 | 1189234.8
579 | citrate | Energy | Krebs cycle | 1564 | GC/MS | 1763.4 | 273.1 | 77-92-9; | 311 | C00158 | HMDB00094 | 479639.8 | 493172.3 | 708170.3 | 951493.1 | 1329182.3 | 544436 | 379770.9 | 195238.8 | 866386.2 | 966484.2 | 969037.1 | 917780 | 927754.6 | 631095.7 | 1093317.5 | 749967.5 | 157955.4 | 129478.1 | 1119943.3 | 266306.4 | 851994.9 | 154669.7 | 351547.1 | 978092.7 | 183463.5 | 269732.2 | 341269.5 | 557688.9 | 551022.4 | 539392.9 | 418018.9 | 397314.1 | 346971.8 | 429603.3 | 402553.8 | 272658 | 511713.4 | 498181 | 339486.1 | 185540.7
248 | citrulline | Amino acid | Urea cycle; arginine-, proline-, metabolism | 2132 | LC/MS Pos | 715 | 176.1 | 372-75-8; | 833 | C00327 | HMDB00904 | 86226.5 | 79837.6 | 89759.6 | 119927.6 | 107141.4 | 77042.4 | 103618.4 | 87647.2 | 61393.3 | 58878.5 | 73779.6 | 86985.5 | 73457.8 | 62949.9 | 89376.1 | 91865.9 | 91209.7 | 82011.5 | 82376 | 71826 | 78213.8 | 74321.7 | 68911.9 | 86207.5 | 68906.9 | 118247 | 77096.7 | 72602.3 | 78519.6 | 68892.5 | 70192.1 | 89376.2 | 53543 | 54944.7 | 111710.2 | 78323.4 | 54018.1 | 68041.3 | 77151.9 | 68643.1
1052 | corticosterone | Lipid | Sterol/Steroid | 5983 | LC/MS Pos | 4856 | 347.2 | 50-22-6; | 5753 | C02140 | HMDB01547 | 13416.9 | 7180.7 | 12375.6 | 6491.2 | 4456.3 | 5651.8 | 8093.4 | 6603.2 | 3041.5 | 3428.6 | 3332 | 6323.8 | 4147 | 8970 | 9091.5 |  | 5149.9 | 7081 |  | 12517.6 | 9888.8 | 7368.5 |  |  | 5151.8 | 22681.3 | 13027.3 |  | 7050.2 | 7797.3 | 11526.6 | 7124.2 | 7102.6 | 5381.4 | 8179.5 | 14701.6 | 6031.1 | 7041.7
259 | creatine | Amino acid | [NAME] metabolism | 27718 | LC/MS Pos | 758 | 132.1 | 57-00-1; | 586 | C00300 | HMDB00064 | 741952.8 | 638487.9 | 833022.5 | 694927.9 | 794170.8 | 628858.6 | 830873.1 | 706385.1 | 689827.1 | 895664.9 | 774999.1 | 1024568.3 | 772572.4 | 776233.9 | 924802.1 | 836198.4 | 655954.3 | 707926.6 | 670243.4 | 643626.9 | 669467.8 | 699664 | 568303.6 | 818530.7 | 604797.3 | 681614.1 | 752398.3 | 1004099.8 | 529092.4 | 712211.4 | 445712.8 | 667174.8 | 474822.6 | 707011.9 | 730310.9 | 828773.6 | 548507.7 | 856741.7 | 751555.1 | 715038.4
1338 | cyanurate | Xenobiotics | Chemical | 20700 | GC/MS | 1599.2 | 345.1 | 108-80-5; | 7956 | C06554 |  | 28571.5 |  | 14345 | 23009.2 | 11183.9 |  | 10029.9 | 11713 | 15514.4 | 29552.4 | 18774.9 | 17478.1 | 14225.1 |  | 16334 | 20584.4 | 19106 | 5559.8 | 11279.7 | 25811.7 | 17885.4 |  |  | 10232.7 | 13274.2 | 14384.1 | 18169.9 |  | 6520.2 |  | 20799.9 |  | 14528.4 | 15367.5 | 15367.5 |  | 7605.5 |  | 23282.9 | 5915
213 | cysteine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 31453 | GC/MS | 1560.1 | 218 | 52-90-4;56-89-3; | 58626419722 | C00097 | HMDB00574 | 1321643.6 | 1125033.1 | 948224.3 | 1241670.5 | 667575.6 | 858664.8 | 1161417.6 | 1177056.1 | 820017.9 | 1184983.3 | 1239034.5 | 1732913.3 | 794607.8 | 1338806.1 | 1267939.1 | 2082553.5 | 1027764.5 | 793539.1 | 1159928.6 | 1252304.4 | 1295081.6 | 828905.2 | 743855.8 | 526921 | 1107111 | 1260997.8 | 1429977.6 | 599814.6 | 1052186.6 | 964040.7 | 1130596.1 | 1187295.5 | 1009303.4 | 996532.9 | 1007476.9 | 946023.1 | 968203.9 | 1034264.3 | 1375396.1 | 777026.4
284 | cysteine-glutathione disulfide | Amino acid | Glutathione metabolism | 35159 | LC/MS Pos | 821 | 427.1 | 13081-14-6; | 4247235 |  | HMDB00656 | 283833.8 | 84701.1 | 35031.3 | 117475.1 | 429573.4 | 71539.9 | 63592.8 | 182806.8 | 249621.3 | 270549.9 | 337635 | 673222.8 | 446714 | 428284.3 | 538500.1 | 537585.8 | 396769.4 | 287347.8 | 400468.4 | 374105.6 | 328317.5 | 349348.7 | 381576.7 | 129337.3 | 347961.5 | 595425.1 | 409538.7 | 193556 | 210227.9 | 486818.4 | 283254.7 | 475509.6 | 207223 | 437108.8 | 388646.6 | 344768.9 | 251900.7 | 340827.6 | 402873.6 | 323158.1
346 | cysteinylglycine | Peptide | Dipeptide | 35637 | GC/MS | 1763 | 257 | 19246-18-5; | 65270 | C01419 | HMDB00078 | 423510.5 | 530283.4 | 589723.4 | 520103.2 | 564209.2 | 474271.5 | 423863.9 | 599470.7 | 409691.8 | 550731.9 | 289050.3 | 293303.9 | 473471.9 | 288907.6 | 495798.9 | 598130.1 | 438918.6 | 244837 | 437332.9 | 312977 | 511672.8 | 415258.6 | 268447.8 | 361368.6 | 304806 | 551338.8 | 371765.6 | 665190.3 | 322073.8 | 392894.1 | 423432.3 | 209177.5 | 282850.1 | 335555.9 | 312892.5 | 229463.7 | 304064.5 | 518401.7 | 389323.1 | 417865.5
1153 | cytidine | Nucleotide | Pyrimidine metabolism, cytidine containing | 514 | LC/MS Pos | 1065 | 244 | 65-46-3; | 6175 | C00475 | HMDB00089 | 212406.5 | 206881.7 | 246305.3 | 253187.4 | 175465.9 | 239029.5 | 205035.3 | 192650.2 | 136276.4 | 95650.3 | 139116.9 | 125561 | 130035.2 | 120506.8 | 157632.2 | 143936.8 | 149375.6 | 161583.4 | 122053.2 | 128766 | 152495.7 | 132758.4 | 140224.9 | 155354.9 | 112715.5 | 160982.1 | 147037.5 | 121623.5 | 136021.8 | 90994.8 | 131973.3 | 145263.2 | 152235.5 | 124887.1 | 149599.4 | 153583.1 | 127511.9 | 142766.6 | 136441.6 | 143325.6
886 | cytidine 5'-diphosphocholine | Lipid | Glycerolipid metabolism | 34418 | LC/MS Pos | 777 | 489.1 | 33818-15-4; |  |  |  | 18728.1 | 9623.6 | 8552.6 | 10796 | 21726.2 | 6176.9 | 9656.4 | 11868.7 | 9673.6 | 18140.1 | 15017.9 | 13153.7 | 14950.5 | 16225.4 | 17884.5 | 12017.1 | 21885.8 | 22367.1 | 21319 | 17871.1 | 23019.2 | 13728 | 22397.8 | 19183.5 | 19232.1 | 18985.7 | 11502.1 | 25484.8 | 15693.5 | 22328.6 | 11691.7 | 15717.9 | 14833.1 | 24920.2 | 13655 | 17352.6 | 24471.6 | 21730.1 | 19211.3 | 14057
1157 | cytidine 5'-monophosphate (5'-CMP) | Nucleotide | Pyrimidine metabolism, cytidine containing | 2372 | LC/MS Pos | 887 | 324 | 63-37-6; | 7058165 | C00055 | HMDB00095 | 51617.6 | 28848.8 | 30839.4 | 28408.1 | 61291.8 |  | 34454.2 | 36097.2 | 34282.8 | 35468.1 | 39694.1 | 49562.5 | 48423.4 | 41987.3 | 58699.4 | 43128.5 | 63384.9 | 64165.7 | 50701.6 | 40167 | 54477.4 | 54342.7 | 54446.3 | 86302.4 | 54117.1 | 79823.1 | 53570.9 | 67699.1 | 36989.9 | 55853 | 35014.3 | 53590.6 | 36515.1 | 74103.9 | 70482.4 | 56745.4 | 37670.4 | 49369.4 | 46597.6 | 46250.5
819 | deoxycarnitine | Lipid | Carnitine metabolism | 36747 | LC/MS Pos | 759 | 146.1 | 6249-56-5; | 725 | C01181 | HMDB01161 | 79988.5 | 63999.1 | 71770.6 | 88265.3 | 67838.8 | 64455.5 | 65249.5 | 59613.5 | 48972.1 | 36192.8 | 38267.2 | 37552.3 | 41218.9 | 42168.2 | 55148.2 | 41488.5 | 46055.7 | 34430.7 | 41129.1 | 40896.8 | 42194.5 | 30246.4 | 33562.7 | 45332.6 | 39356.7 | 47421.9 | 35588.2 | 31234.3 | 34537.3 | 43262.9 | 34802.4 | 31311.2 | 27963.9 | 34420 | 45535.5 | 41451.2 | 37388.9 | 35386.3 | 32403.2 | 36498.9
655 | dihomo-linoleate (20:2n6) | Lipid | Long chain fatty acid | 17805 | LC/MS Neg | 5722 | 307.3 | 2091-39-6; | 6439848 | C16525 |  | 1980115.6 | 1026709.4 | 689499.9 | 593642.4 | 1135773.5 | 941615.3 | 654186.2 | 1087380 | 2512283.8 | 2626736.5 | 2794259 | 2656674.8 | 4564545.5 | 6203353.5 | 3843671.3 | 2668214.5 | 625438.3 | 874736.4 | 2283439 | 1139870.9 | 866509.4 | 826953.1 | 729725.9 | 949984.3 | 689871.7 | 370918.1 | 500607.9 | 522863.9 | 319073.3 | 510792.1 | 388189 | 449857.6 | 930644.1 | 687932.1 | 835180.2 | 599806.4 | 571185.9 | 675429.5 | 1013413.2 | 502782.9
609 | dihomo-linolenate (20:3n3 or n6) | Lipid | Essential fatty acid | 35718 | LC/MS Neg | 5600 | 305.4 |  | 5312529 | C03242 | HMDB02925 | 2086327.3 | 1602796.3 | 756140.3 | 960521.8 | 1428720.6 | 1494786.9 | 882008.9 | 1444158 | 2929437 | 1240226.5 | 3226473 | 1669138.4 | 4495880.5 | 3735188 | 4926851 | 1461364.5 | 1015293.8 | 1404835 | 2986151 | 1640228 | 1211599.1 | 1111942.3 | 1092451.5 | 1618208.6 | 1049737 | 513782.1 | 550963.6 | 597565.9 | 300929.1 | 580780.5 | 520300.4 | 565656.2 | 1140569.6 | 857462.6 | 1467355.6 | 903246.2 | 872855.1 | 880949.9 | 1558159.9 | 688551.4
1209 | dihydrobiopterin | Cofactors and vitamins | Folate metabolism | 35129 | LC/MS Pos | 1510 | 240.1 | 6779-87-9; | 1879 | C02953,C00268 | HMDB00038 | 22650.5 | 30656.5 | 15338.5 | 26521 | 26224.9 | 25975.3 |  | 23360.4 | 20122.3 | 19089.5 | 15541 | 18403.1 | 27693.3 | 16607.6 | 28403.2 | 15176 | 19441.8 | 15990.5 | 19864.9 | 14693.5 | 9237 | 7329.8 | 12679.7 | 20180.5 | 11336.6 | 12787.1 | 15625.5 | 21099.9 |  | 11938.2 |  | 8026.2 |  | 14240.8 | 9454.4 | 6178.7 | 2823.8 | 11866.5 | 8444.1 | 7576.5
1022 | dihydrocholesterol | Lipid | Sterol/Steroid | 21131 | GC/MS | 2320.8 | 215.2 | 80-97-7; | 6665 |  | HMDB00908 | 61674.8 | 45051.1 | 42616.3 | 85537.5 | 75852.1 | 90085.1 | 71828.3 | 88568.2 | 78179 | 128678 | 93509.2 | 82658.7 | 127620.3 | 116714.7 | 115518.9 | 159609 | 163468.7 | 176482 | 162162.7 | 157249.5 | 178692 | 138538.1 | 131038.1 | 164856.4 | 159069.5 | 54779 | 87988.7 | 111461.7 | 112425.4 | 140361 | 126270.7 | 133836 | 135070.6 | 132108.5 | 134346.4 | 125213 | 132166.2 | 189859.8 | 140781 | 80045.8
240 | dimethylarginine (SDMA + ADMA) | Amino acid | Urea cycle; arginine-, proline-, metabolism | 36808 | LC/MS Pos | 812 | 203.2 |  | 123831 | C03626 | HMDB01539,HMDB03334 | 115906.6 | 136068.3 | 121727.9 | 160572.3 | 146279.4 | 158560.5 | 130570.2 | 119473.9 | 127831.9 | 109115 | 92235.9 | 92416.2 | 101449.1 | 90008.7 | 146108 | 123632 | 74197.3 | 81757.3 | 95474.3 | 91712 | 91892.3 | 69966.4 | 94549.7 | 77791.7 | 71376 | 96780.4 | 83995.3 | 94767.3 | 48828.4 | 89828.5 | 68884.2 | 102488 | 35729.7 | 77625.2 | 90788.6 | 87882.8 | 65430.3 | 88938.8 | 80265.2 | 80043.3
3 | dimethylglycine | Amino acid | Glycine, serine and threonine metabolism | 5086 | GC/MS | 1030 | 57.9 | 1118-68-9; | 6971056673 | C01026 | HMDB00092 | 132882 | 132418.1 |  | 138183.5 | 173657 | 238786.9 | 134183 | 106191.5 | 324345.9 | 476456.8 | 319465 | 264062 | 358699 | 503764.2 | 312494 | 230874.3 | 262167 | 284299.3 | 444589 | 291074.4 | 321388.3 | 211428.5 | 276131 | 287431.5 | 222070.9 | 293472 | 152140 | 351370.5 | 273266.5 | 476233 | 370681 | 182465.9 | 407273 | 321100.2 | 80829 | 267962.8 | 270193 | 293308.5 | 387061.2 | 184422.6
663 | docosadienoate (22:2n6) | Lipid | Long chain fatty acid | 32415 | LC/MS Neg | 6017 | 335.4 | 7370-49-2 ; | 5282807 | C16533 |  | 93701.3 | 86160.6 | 34566.3 | 31777.5 | 28668.5 | 73758.4 | 22681.1 | 51719.7 | 95836.2 | 135297.8 | 153832.1 | 133609.9 | 341505.8 | 332704.7 | 224183.8 | 131511.5 | 16307.1 | 28560.4 | 93066 | 39095 | 26010.4 | 36706.2 | 23462.7 | 30082.1 | 26861.2 | 19988.2 | 17866.1 | 26284 | 11980.3 | 22131.8 | 15683.7 | 24996 | 35057.4 | 25419.2 | 33191.1 | 28442.4 | 15903.1 | 24430.5 | 38837.4 | 24019
613 | docosahexaenoate (DHA; 22:6n3) | Lipid | Essential fatty acid | 19323 | LC/MS Neg | 5518 | 327.3 | 6217-54-5; | 445580 | C06429 | HMDB02183 | 6137563.5 | 5740277 | 2683512 | 6220722 | 6213692 | 5595514.5 | 4109184 | 7329745 | 2305943.5 | 3432331 | 2750953 | 3728043.3 | 3268255.8 | 2934095.5 | 3981496.5 | 3248558 | 3200041.8 | 5842172 | 7366825.5 | 6105788.5 | 3396641.5 | 6130534.5 | 3971511.5 | 5924866.5 | 17151230 | 21926128 | 11269679 | 18982948 | 7902719 | 15927077 | 10104762 | 16858948 | 7431986.5 | 11518023 | 12458337 | 14557073 | 10000033 | 11957620 | 12545026 | 11413435
611 | docosapentaenoate (n3 DPA; 22:5n3) | Lipid | Essential fatty acid | 32504 | LC/MS Neg | 5574 | 329.4 | 2234-74-4 ; |  | C16513 | HMDB01976 | 4495583.5 | 2492856.3 | 1961416.9 | 2248016.5 | 3382913.8 | 2143480.5 | 2383548.5 | 4154979 | 483301.9 | 410815.6 | 560881.9 | 665689.4 | 679117.6 | 542270.1 | 1182373.3 | 475252.5 | 7232297 | 8483693 | 12366158 | 7040111.5 | 7310922.5 | 7548317 | 8828237 | 8330715.5 | 6976110.5 | 4411597 | 4990689.5 | 4999556.5 | 3432250 | 4844975.5 | 4079151.5 | 4641298.5 | 5808125 | 5594192.5 | 8375064 | 6435647.5 | 6527642 | 6283524 | 10029950 | 5619567
664 | docosatrienoate (22:3n3) | Lipid | Long chain fatty acid | 32417 | LC/MS Neg | 5825 | 333.4 | 59708-86-0 ; | 5312556 | C16534 | HMDB02823 |  |  |  |  |  |  |  |  | 209200.8 | 415036.1 | 350982.7 | 373650.1 | 490390.7 | 822837.6 | 437850.3 | 373796.8
610 | eicosapentaenoate (EPA; 20:5n3) | Lipid | Essential fatty acid | 18467 | LC/MS Neg | 5442 | 301.3 | 10-2005-9;10417-94-4; | 446284 | C06428 | HMDB01999 | 10285962 | 4228152 | 3734260.8 | 4558975 | 9680095 | 3796126.5 | 5398643.5 | 7088647 | 1472127.6 | 931307.3 | 1597167.1 | 1244611.5 | 1940300.5 | 886580.4 | 2766598.8 | 1150858.5 | 21088062 | 20810780 | 28756092 | 16631416 | 16496742 | 14957823 | 22758068 | 20802548 | 22602008 | 13952182 | 13516379 | 14056063 | 11775613 | 12955802 | 12926296 | 13224750 | 15099738 | 13217925 | 23321690 | 15195463 | 20273564 | 14406825 | 26640998 | 13568319
653 | eicosenoate (20:1n9 or 11) | Lipid | Long chain fatty acid | 33587 | LC/MS Neg | 5955 | 309.4 |  |  |  | HMDB02231 | 2692564.3 | 1474933.8 | 815470.3 | 766794.4 | 1255237.1 | 1452852.1 | 669312.8 | 1607547.1 | 4807400 | 6648300 | 5775568 | 5785628 | 9379242 | 14807231 | 8086621 | 6849929 | 1568590 | 2478715.5 | 4970969.5 | 3645915.8 | 2318984.3 | 2573722 | 2018017.6 | 2828848.3 | 3783374.8 | 1983158.3 | 2573580.5 | 2826838.3 | 1422224.6 | 2772865.5 | 1961781.8 | 2590053 | 3852892.5 | 2623963 | 2640435.5 | 2538940.3 | 2066221.8 | 3204612.3 | 3808669.3 | 2486593
1609.1 | equol sulfate | Xenobiotics | Food component/Plant | 40478 | LC/MS Neg | 3625 | 321.2 |  |  |  |  | 14543.7 | 21298.9 | 26924.6 | 11224.2 | 7301 | 15971.9 | 12652.4 | 8115.2
1565 | ergothioneine | Xenobiotics | Food component/Plant | 37459 | LC/MS Pos | 847 | 230.2 | 58511-63-0; | 3032311 | C05570 | HMDB03045 | 1870451 | 1584850.1 | 2274535.8 | 2101250 | 1884130.1 | 1978906.1 | 1963920.5 | 1734222.8 | 252948.7 | 222273 | 172537.7 | 158308.6 | 292194.3 | 214532.4 | 372681.1 | 212164.1 | 196858 | 204954.4 | 157722.6 | 126211.4 | 141706.7 | 104601.7 | 156461.1 | 222455.4 | 192184.1 | 123021.6 | 201473 | 215496 | 75107.7 | 156626.6 | 111639.8 | 139257.9 | 56171.7 | 171481.8 | 196958 | 184087.6 | 94166.1 | 174102.3 | 171538.2 | 84711.8
876 | ethanolamine | Lipid | Glycerolipid metabolism | 1497 | GC/MS | 1304 | 174.1 | 141-43-5; |  | C00189 | HMDB00149 | 1163774.4 | 790485.6 | 1226206.1 | 1868945.3 | 1156205.8 | 1050788.4 | 1509754.3 | 1290007.5 | 1395481 | 1089826.1 | 1130283.4 | 1249368.1 | 1452729.6 | 1230033.6 | 1600823.3 | 1106768 | 1451215.3 | 1757648.9 | 1253195.8 | 963210.4 | 1099342 | 1397151.3 | 1091005.3 | 1400780.3 | 1391079.9 | 2078794.1 | 1255082.1 | 1331186.8 | 1208333.6 | 1109159.1 | 1045383.2 | 1390835.5 | 819800.3 | 1207202.1 | 1366282.8 | 1024745.5 | 903871.3 | 1603342.9 | 1576298.8 | 829725.3
1259 | flavin adenine dinucleotide (FAD) | Cofactors and vitamins | [NAME] metabolism | 2134 | LC/MS Neg | 2413 | 784.1 | 146-14-5;84366-81-4; | 643975 | C00016 | HMDB01248 | 77574 | 66095.5 | 81842.2 | 82216.1 | 96992 | 69214.2 | 78895.6 | 87630.6 | 63554.4 | 53871 | 59702.3 | 50758.8 | 59289.6 | 48973.2 | 87660.6 | 66891.9 | 75894.5 | 93704.1 | 90017.8 | 64489.3 | 64471.7 | 73241.2 | 73118.3 | 94943.4 | 75690.6 | 95146.8 | 65227.4 | 89718.4 | 72158 | 84027 | 61081 | 79259 | 52705.6 | 76457.6 | 101095.5 | 85028.3 | 74008.3 | 72475.5 | 81900.7 | 72106.6
1261 | [NAME] (FMN) | Cofactors and vitamins | [NAME] metabolism | 15797 | LC/MS Neg | 2395 | 455.1 | 130-40-5; | 710 | C00061 | HMDB01520 | 2845.4 | 2556.7 | 2984.1 | 3913.4 | 3341.2 | 3019.5 | 2723.6 | 3753.2 |  | 2115.1 |  |  | 2377.4 | 2291.9 | 2938 | 2728.5 | 2507.6 | 2940.5 |  | 2147.6 |  | 2055.9 | 2384.3 | 3010.3 | 2733.5 | 4111.1 |  | 3964.3 | 2667.8 | 3099.4 | 2047.3 | 2368.8 |  | 2249.7 | 3636.2 | 2935.5 | 2574.5 | 2461.3 | 2829.4 | 2546.8
472 | fructose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 31266 | GC/MS | 1762.7 | 204 | 57-48-7; | 5984 | C00095 | HMDB00660 | 2463932 | 6078576 | 6473899.5 | 5694023 | 1955519.9 | 6284023 | 4970943.5 | 3351426 | 3480759.5 | 3344581.8 | 1977550.6 | 1869658 | 2780054.5 | 850651.2 | 2477181.5 | 2544823.3 | 1293741.6 | 2069578.4 | 2272694.3 | 2190799.8 | 2646381.5 | 1614082.9 | 730496.4 | 1568640.9 | 950467.1 | 1100038.9 | 2055035.4 | 1996771 | 1371827.9 | 1303709.1 | 1468082.1 | 1904378.5 | 1549349.1 | 1286345.9 | 1946937.9 | 2046298.9 | 1222035 | 1936299.3 | 1468752.4 | 1504497.9
594 | fumarate | Energy | Krebs cycle | 1643 | GC/MS | 1382.1 | 245 | 100-17-8; |  | C00122 | HMDB00134 | 1778805.3 | 1977204.1 | 2407448 | 2635860.5 | 1664113.6 | 2163425.8 | 1760294.3 | 1767357 | 1366817 | 1271821.5 | 1283656.6 | 1800529 | 1572903.8 | 1238731.8 | 1747848.6 | 2237138.8 | 1533067 | 1801483.3 | 1649044.3 | 1415851 | 1936949.6 | 1291179.9 | 1654236.5 | 1618361.8 | 1385668.5 | 2218358 | 1779421.9 | 1460882.8 | 1133863.5 | 1651215.1 | 1570452.5 | 1603586.4 | 1306922.3 | 1179528.4 | 1772813.9 | 1347751 | 1410728.4 | 1446669.4 | 1485697.6 | 1081522.3
46 | gamma-aminobutyrate (GABA) | Amino acid | Glutamate metabolism | 1416 | GC/MS | 1539.7 | 304.1 | 56-12-2; | 6992099119 | C00334 | HMDB00112 | 190041.9 | 129667.5 | 219726.2 | 172418.9 | 145290.2 | 144634.2 | 216680.1 | 237365.6 | 118157.5 | 113994.3 | 96330 | 99311.7 | 108659.9 | 121931.6 | 112284.9 | 105087.5 | 150693.3 | 137836.2 | 142804.4 | 133983.7 | 198422.2 | 179116.2 | 110489.8 | 122406.9 | 168734.5 | 234132.8 | 138290.6 | 183018 | 277045 | 255672.8 | 166359.7 | 189801 | 205284 | 180167.5 | 184578.7 | 211031.2 | 217836.3 | 228651.2 | 143909 | 141891.3
409 | gamma-glutamylglutamate | Peptide | gamma-glutamyl | 36738 | LC/MS Pos | 1036 | 277.1 | 1116-22-9; | 92865 |  |  | 137290.3 | 94034.7 | 147310.8 | 108413.1 | 129318.1 | 83272.6 | 151869.7 | 113972.1 | 58616.2 | 47667.6 | 63392.2 | 52028.5 | 47328.4 | 54642.8 | 96549.7 | 59569.4 | 57298.1 | 78357.2 | 50218.6 | 45819.9 | 55546.6 | 56848.8 | 95543.5 | 78926.4 | 60800.1 | 97175 | 73422 | 85283.5 | 86042.3 | 67764.9 | 51136.8 | 60606.5 | 58853.6 | 61570.4 | 87776.5 | 75848.7 | 93365.9 | 69049.2 | 58730.9 | 51909.6
405 | gamma-glutamylisoleucine* | Peptide | gamma-glutamyl | 34456 | LC/MS Pos | 2644 | 261.2 |  |  |  | HMDB11170 | 8388.8 | 7219.3 | 7928.2 | 8923 | 5655.9 |  | 10434.9 | 7128.8 | 9584.2 | 8489.3 | 12080.3 | 19137.2 | 11575.7 | 8585.4 | 17541.1 | 20482.7 | 11584.1 | 10437.9 | 12160.6 | 5713.1 | 9608.5 | 6113.2 | 15226.7 | 10756.8 | 12920 | 27979.3 | 20158.2 | 12066 | 10371.7 | 21959.7 | 6956.5 | 16565.2 | 4856.8 | 13304.6 | 27201.1 | 6415.2 | 11078.6 | 27747.2 | 7858 | 11391.3
404 | gamma-glutamylleucine | Peptide | gamma-glutamyl | 18369 | LC/MS Pos | 2744 | 261.2 | 2566-39-4; | 151023 |  | HMDB11171 | 39359 | 51974.7 | 49091.4 | 50132.5 | 40439.1 | 33133 | 55612.2 | 44750.4 | 66857.2 | 58560.1 | 88727.1 | 105879 | 92524.9 | 61565.2 | 119357.1 | 164972.8 | 82649.5 | 71823.8 | 69126.6 | 57879.7 | 56999.7 | 50208.5 | 87847.9 | 90161.9 | 77293.4 | 190320 | 128127.1 | 95197.5 | 62283.9 | 131191.1 | 38657 | 115481.2 | 39280.2 | 52526.6 | 172311.8 | 43500.7 | 55463.9 | 118378.4 | 57787.1 | 67575.9
412 | gamma-glutamylphenylalanine | Peptide | gamma-glutamyl | 33422 | LC/MS Pos | 2846 | 295.1 | 7432-24-8; | 111299 |  | HMDB00594 | 11317.3 | 17099.9 | 12663.5 | 6605.2 | 11771 | 12819.4 | 13029.5 | 5882.3 | 10716.4 | 14029 |  | 14056 | 8829.1 | 7225.5 | 13019.9 | 17708.1 | 11785.6 | 11820.4 | 11124.9 |  | 4828.2 | 10920.7 | 5983.2 | 9436.4 | 10709.4 | 10188.2 | 14431.5 | 14797.6 | 9517.5 | 13264 | 6045.3 | 9590.8 |  |  | 12373.7 | 8264 | 9900.3 | 9074.4 | 5999.3
413 | gamma-glutamyltyrosine | Peptide | gamma-glutamyl | 2734 | LC/MS Pos | 2073 | 311.2 | 7432-23-7; | 94340 |  |  |  | 27983.6 | 28783.1 | 19058.5 | 22003.9 | 24634.8 | 35365 | 33755.8 |  | 16688 |  | 14504.2 | 17057.5 | 20372.8 | 10227.4 | 17629.7 | 15581.5 | 15019.6 | 11586.3 | 10204.6 | 15083.8 | 13267.1 | 19288.1 | 12771.1 | 11388.2 | 15838.1 | 16542.3 | 20968.1 | 16822 | 19528.7 |  | 10895 | 11856.8 | 15324.9 | 13677.9 | 14768.8 |  | 12410.4 | 12240.5 | 11348.1
402 | gamma-glutamylvaline | Peptide | gamma-glutamyl | 32393 | LC/MS Pos | 2040 | 247.2 | 2746-34-1; |  |  | HMDB11172 | 12396.1 | 30672.6 | 31641.7 | 22586.2 | 24325.3 | 26908.3 | 37054.9 | 25135 | 29509.5 | 26055.6 | 44104.5 | 50021.2 | 30367.8 | 21191.7 | 46694.8 | 80301.8 | 46467.9 | 32163.6 | 25587.8 | 19506.9 | 20146.6 | 17412.4 | 46322.2 | 34200.7 | 45416.3 | 137417.1 | 69500.8 | 34321.8 | 31194.5 | 69895.6 | 10474.2 | 69819.7 | 14869 | 18974.3 | 104081.4 | 16447.5 | 39130.9 | 65852.8 | 23112.2 | 37694
552 | gluconate | Carbohydrate | Nucleotide sugars, pentose metabolism | 587 | GC/MS | 1879.4 | 333 | 527-07-1; | 10690 | C00257 | HMDB00625 | 165832.4 | 167550.6 | 207629.3 | 155613.1 | 123617.2 | 124622.6 | 149850.9 | 156168.9 | 104688.6 | 103936.7 | 128948.7 | 137730.1 | 96936.3 | 49482.5 | 144201 | 170990.6 | 162359.4 | 174263.8 | 169848.5 | 181441.4 | 214068.1 | 115361 | 92404.2 | 132582.8 | 90801.4 | 183512.2 | 157065.1 | 157704.9 | 147612.2 | 57161.9 | 161185.6 | 159742.1 | 121475.1 | 74156.6 | 185328 | 146060.8 | 130420.4 | 145752.3 | 122987.6 | 145120.8
447 | glucosamine | Carbohydrate | Aminosugars metabolism | 18534 | GC/MS | 1833 | 203 | 66-84-2; | 441477 | C00329 | HMDB01514 | 160619.6 | 278446.2 | 275947.8 | 385058.7 | 92202.2 | 276403.5 | 284160.4 | 211224.5 | 114267.4 | 42498.8 | 93871.5 | 87054.5 | 108270.8 |  | 153801.1 | 137838 | 98641.2 | 111061.7 | 130624.5 | 121342 | 103202.8 | 93460.3 | 55563 | 80766 | 65997.1 | 116235.2 | 146668 | 88219.1 | 87336.2 | 42773 | 118760.1 | 106406 | 87974.3 | 56995.7 | 147995.9 | 108089.3 | 67774.4 | 48326.6 | 104541.2 | 75239
521 | glucose | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 20488 | GC/MS | 1866.8 | 217.1 | 50-99-7; | 79025 | C00293 | HMDB00122 | 212948480 | 287442240 | 295966976 | 263900048 | 133431024 | 286982752 | 248679232 | 220841104 | 185398752 | 164849632 | 128952968 | 125109528 | 150122384 | 100187424 | 158972480 | 185337184 | 115300376 | 154319616 | 137889712 | 142048720 | 157568560 | 129271984 | 64614236 | 105076616 | 80688832 | 67638080 | 150711744 | 143040592 | 106338400 | 103990704 | 105009032 | 107129160 | 128850280 | 113140464 | 139919840 | 154360144 | 107530592 | 115607520 | 114565832 | 106176512
519 | glucose-6-phosphate (G6P) | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 31260 | GC/MS | 2042.7 | 387.2 | 103192-55-8; |  | [NAME] | HMDB01401 | 113772.5 | 171741.2 | 269000.3 | 293049.9 | 307959.7 | 175100.8 | 195026.5 | 191073.2 | 231122.4 | 181403.8 | 403786.3 | 175700.6 | 298339.6 | 298593.5 | 384114 | 380364.4 | 220690.9 | 304467.3 | 282850.8 | 244490 | 185982.5 | 231231.8 | 293380.9 | 301544.3 | 289216.7 | 293411.2 | 245006.3 | 287256.9 | 161275.8 | 187164.5 | 135293.5 | 144432.5 | 99398.5 | 220581.5 | 176667.1 | 146436.4 | 146804 | 373405 | 160877.2 | 141438
539 | glucuronate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 15443 | GC/MS | 1886.5 | 217 | 207300-70-7; | 65041 | C00191 | HMDB00127 | 421183.2 | 914377.1 | 950703.9 | 1786204 | 1491510.3 | 708010.9 | 682684.6 | 890638.5 | 697222.9 | 651601.3 | 877439.5 | 857400.3 | 977800.4 | 607318.8 | 1145876.8 | 768621.8 | 703789.3 | 1339132.1 | 1448171.1 | 1189511.1 | 1307845.4 | 1319499.9 | 660179.1 | 1662904.1 | 796060.3 | 984487.4 | 1545880.9 | 1188398.6 | 1636736.6 | 726659.5 | 1816762.1 | 1911135.8 | 1127220.5 | 883438.2 | 1249850.5 | 1329566.5 | 1045665.6 | 1411345.8 | 1629671.8 | 1388112.3
39 | glutamate | Amino acid | Glutamate metabolism | 57 | LC/MS Pos | 700 | 148.1 | 56-86-0; | 611 | C00025 | HMDB03339 | 1269279.1 | 1322453.3 | 1525282.3 | 1626182.9 | 1800264 | 1512768.9 | 1544767.8 | 1374288.5 | 1227682.8 | 1533211.4 | 1517897.3 | 1645704.8 | 1494335.1 | 1238670.1 | 1810670.1 | 1575136.6 | 1515946.1 | 1431652.5 | 1616462 | 1536838.4 | 1734894.3 | 1542695.9 | 1716623.8 | 1562118.8 | 1760302.1 | 1816065 | 1878426.6 | 1523079.5 | 1574942.6 | 1780267 | 1372937.5 | 1753411.3 | 1010206.1 | 1085310 | 1652329.4 | 1289713.9 | 1233700.6 | 1565120.5 | 1431367.9 | 1342474.4
44 | glutamine | Amino acid | Glutamate metabolism | 53 | LC/MS Pos | 684 | 147.2 | 56-85-9; | 69920865961 | C00064 | HMDB00641 | 4686985.5 | 4596920.5 | 5024377 | 4334025 | 4174777.3 | 4102820 | 5724681.5 | 5337337.5 | 4821297 | 4354280 | 3960805.8 | 4052449.3 | 4708922.5 | 4105420.3 | 4348878 | 4740802 | 5215809.5 | 5635513 | 5262315 | 4809127.5 | 4400756 | 4782831.5 | 4902516 | 4673566 | 5274241.5 | 4949157.5 | 4889745 | 6474358.5 | 5244613.5 | 5720382.5 | 4789547.5 | 4937126 | 4230589 | 5109930 | 5385331.5 | 5722392 | 4976878 | 5746741 | 4856509.5 | 5451736
63 | glutarate (pentanedioate) | Amino acid | Lysine metabolism | 396 | GC/MS | 1433.6 | 261 | 110-94-1; | 4418048 | C00489 | HMDB00661 | 39923.6 | 22467.7 | 24492.7 | 18682.6 | 11016.3 | 18726.4 | 19354.3 | 10011.2 |  | 29967.2 | 16272.9 | 20235.3 |  |  | 8742 | 25916.7 | 16637.9 | 7622.6 | 15633.7 | 12271.3 | 34277.4 | 26109.4 | 29909.6 | 22128.4 | 18134.6 | 29110.1 | 24730.6 | 27623.5 | 35579.3 | 22337.9 | 26725 | 11650.5 | 18324.3 | 20286.7 | 29180.3 | 38796.6 | 29735.8 | 21718.6 | 14915.1
80 | [NAME] | Amino acid | Lysine metabolism | 35439 | LC/MS Pos | 1565 | 276.1 | 102636-82-8; |  |  | HMDB13130 | 123403.9 | 78645.5 | 94679.8 | 120818.1 | 107456 | 87924.6 | 107380.3 | 102321.8 | 90636.9 | 107976.3 | 113706.6 | 116731.5 | 98379.5 | 99963.6 | 227339.4 | 113250.9 | 155597.1 | 190773.9 | 109001.2 | 132968.7 | 151820.7 | 158702.2 | 197799.1 | 211312.4 | 139454.9 | 236493.3 | 173369.9 | 201087.9 | 220124 | 159831.5 | 145056.6 | 199373 | 125622.8 | 132109.1 | 223983.8 | 316818.3 | 202080.4 | 147710.6 | 125378.2 | 107591.9
283 | glutathione, oxidized (GSSG) | Amino acid | Glutathione metabolism | 27727 | LC/MS Pos | 1535 | 613.1 | 103239-24-3; | 6535911215652 | C00127 | HMDB03337 | 2670901.3 | 3415893.5 | 2930089.8 | 2814671.8 | 2331689.8 | 2559064.3 | 2990580.3 | 2761163.3 | 2147759.8 | 2387011.8 | 2106785 | 2205011.5 | 2558255.5 | 1805000.9 | 2566306.8 | 2226919 | 2306403.3 | 2505062.3 | 2229447.8 | 2006876.5 | 2212058.8 | 2078714.6 | 2039412.3 | 2345101.5 | 2264108.5 | 2268702 | 2234788 | 2571076 | 1974832.8 | 2230194.8 | 1957854.9 | 2015394.6 | 1801390.4 | 2174756 | 2373198.3 | 2181794.8 | 1812262.1 | 2310638 | 2352818.5 | 1888292.6
280 | glutathione, reduced (GSH) | Amino acid | Glutathione metabolism | 2127 | LC/MS Pos | 1274 | 308.1 | 70-18-8; | 124886 | C00051 | HMDB00125 | 31437.9 | 103958.5 | 43665 | 89641.4 | 24885.2 | 18746.2 | 36656 | 18921.3 | 25676.7 | 229618.6 | 31479.9 | 21886 | 23858.8 | 171926.9 | 24659.4 | 47988 | 28623.1 | 276842.5 | 27085.8 | 20630.7 | 21687.6 | 16826.9 | 26230.3 | 550198.2 | 32019.1 | 22743.4 | 32482.4 | 501727.4 | 15749 | 28916.2 | 22369.2 | 13807.1 | 20437.3 | 30197.1 | 40887.1 | 19036.9 | 16588.1 | 24399.9 | 29191.7 | 12858.4
517 | glycerate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 1572 | GC/MS | 1360.7 | 189 | 600-19-1; | 752 | C00258 | HMDB00139 | 153147.9 | 182834.7 | 180275.2 | 129559.3 | 118025.6 | 178618.5 | 110035.1 | 125434.7 | 93294.2 | 127975.9 | 90982.7 | 126096.9 | 85788.4 | 89139 | 90210.2 | 130685.2 | 133678.6 | 136145.9 | 128626.8 | 168064.5 | 213271.5 | 127580.3 | 134010.2 | 94983.5 | 127756.5 | 160126.9 | 181016 | 133937.1 | 166293.9 | 171271.1 | 182664 | 151526.5 | 161407.1 | 189357 | 168649 | 149320.9 | 151456.7 | 157292.3 | 189898.9 | 179109.2
880 | glycerol | Lipid | Glycerolipid metabolism | 15122 | GC/MS | 1311 | 205 | 56-81-5; | 753 | C00116 | HMDB00131 | 44812124 | 21308148 | 27904056 | 18672468 | 35470540 | 20663774 | 22831030 | 36186208 | 38573008 | 43459504 | 30046070 | 36951824 | 37116284 | 91824536 | 37665264 | 41333064 | 36305508 | 34367504 | 33210416 | 34283064 | 32537004 | 25191534 | 24384398 | 28376588 | 26088770 | 28687922 | 28184764 | 29727480 | 26799762 | 30001336 | 28674516 | 29714006 | 24432510 | 27741118 | 29395414 | 28866736 | 26526172 | 30870340 | 30848322 | 25866342
882 | glycerol 3-phosphate (G3P) | Lipid | Glycerolipid metabolism | 15365 | GC/MS | 1719.7 | 357.1 | 29849-82-9; | 754 | C00093 | HMDB00126 | 4341758 | 869870.2 | 2619050.3 | 1718284 | 2051589.8 | 861250 | 3301413 | 5203244 | 1202878.3 | 1071332.5 | 1050443.4 | 663433.1 | 893418.4 | 1978276.9 | 1082272.3 | 1209823.9 | 1102024.3 | 1026440.8 | 521676.4 | 653207.7 | 579097.8 | 765736.1 | 687683 | 664841.4 | 737185.9 | 1243012.5 | 523642 | 725506.9 | 1857756.8 | 1133510 | 470982.4 | 672263.8 | 473673.5 | 787006.9 | 516233.9 | 1610896.1 | 1097132 | 1074534.1 | 562876.8 | 917421
883 | glycerophosphorylcholine (GPC) | Lipid | Glycerolipid metabolism | 15990 | LC/MS Pos | 694 | 258.1 | 28319-77-9; | 657272 | C00670 | HMDB00086 | 437009.3 | 235562.9 | 285964.1 | 207207.5 | 323322.5 | 264194 | 308429.7 | 240595.9 | 336936.4 | 1039426.6 | 443699.5 | 387354.7 | 354364 | 871843.9 | 299759.9 | 320672.3 | 282052.5 | 308314 | 281484.2 | 281544.2 | 364216.7 | 295528.1 | 418858.7 | 332222.8 | 305204.5 | 289778.6 | 209167.2 | 433845.9 | 299615.6 | 722279.1 | 278378.1 | 252928 | 279832.3 | 444643.6 | 263642.8 | 186307.2 | 431385.8 | 434627 | 299117 | 296650.4
1 | glycine | Amino acid | Glycine, serine and threonine metabolism | 11777 | GC/MS | 1166 | 101.9 | 56-40-6; | 5257127750 | C00037 | HMDB00123 | 45282068 | 34283284 | 40312128 | 39556376 | 39650260 | 34920240 | 33647724 | 37858232 | 21515968 | 18396868 | 17346120 | 23228898 | 21991982 | 20006130 | 26166482 | 25076566 | 25030442 | 21655510 | 18460148 | 20635722 | 22974326 | 17649352 | 19249740 | 21546198 | 17393592 | 30561472 | 21681372 | 22017844 | 20908974 | 19371012 | 23458850 | 23360806 | 19172652 | 16077523 | 22929214 | 23509628 | 18697956 | 17888420 | 21131614 | 15460962
1318 | glycolate (hydroxyacetate) | Xenobiotics | Chemical | 15737 | GC/MS | 1119 | 177 | 79-14-1; | 3698251757 | C00160 | [NAME] | 53041.1 | 39110.5 | 38234.8 | 38827.6 | 36732.6 | 20152.3 | 46529.3 | 24200.8 | 41645.9 | 39282 | 40197.2 | 34704.4 | 25691.4 | 23469.7 | 25306.9 | 29671.9 | 30539.9 | 32222.7 | 42054 | 20341.6 | 45363.7 | 29733.1 | 25235.7 | 53237.5 | 28407 | 42365.5 |  | 50197.2 | 51865.2 | 39118.6 | 36381.2 | 39721.7 | 36766 | 41178.1 | 35744.3 | 46275.4 | 40117.1 | 8207.7 | 35464 | 33291.2
297 | glycylglycine | Peptide | Dipeptide | 21029 | GC/MS | 1757.9 | 174 | 556-50-3; | 154889711163 | C02037 | HMDB11733 | 314067.9 | 221652 | 351839.5 | 408635.5 | 375266.9 | 243124.3 | 354959.8 | 541829.6 | 265584.1 | 258880.4 | 245984.9 | 145912.9 | 192398.1 | 222484.7 | 378110.2 | 421230.6 | 279782.4 | 192187.8 | 193329.1 | 198146.3 | 251680.6 | 268899.6 | 285797.1 | 173139.4 | 233863.2 | 491475.7 | 231644.6 | 254541.3 | 233323.4 | 255596.4 | 234747.8 | 190894.3 | 217958 | 151405.8 | 269022.3 | 158122.4 | 226886.3 | 286688.5 | 235750.3 | 284704.4
300 | glycylisoleucine | Peptide | Dipeptide | 36659 | LC/MS Pos | 2080 | 189.1 | 19461-38-2; |  |  |  | 22617.1 | 9736.1 | 14980 | 14750.2 | 34820.5 | 9908.5 | 14461.2 | 15568.1 | 18483 | 16984 | 14925.5 |  | 21282.4 | 24258.1 | 34675.9 | 11468.6 | 20462.3 | 14192.6 | 9335.2 | 9484 | 13451 |  | 23189.3 | 18973.1 | 15805.5 | 13765 | 13060 | 22806.5 | 6255.2 | 18763.6 | 12929.7 |  | 11754.6 | 17517 | 14854.1 | 4437.7 | 12011.1 | 15609.2 | 17781.8 | 14952.8
301 | glycylleucine | Peptide | Dipeptide | 34398 | LC/MS Pos | 2236 | 189.1 | 869-19-2; | 928431548899 | C02155 | HMDB00759 | 59590.5 | 34320.4 | 44786.6 | 40162.2 | 149327.5 | 28829 | 40477.8 | 49021.7 | 46456.1 | 55761 | 42430.8 | 12990.7 | 55933 | 62048 | 88961.6 | 32379.4 | 39504.7 | 42168.8 | 29175.1 | 19630.5 | 29733.7 | 15242.6 | 80043.1 | 54490.2 | 34988.4 | 39820.3 | 27400.9 | 84813.7 | 17408.1 | 100496.2 | 16616.1 | 11833.4 | 19450.2 | 65435.5 | 38901.8 | 17952.6 | 51155.4 | 65848.4 | 37463.4 | 30321.7
299 | glycylproline | Peptide | Dipeptide | 22171 | LC/MS Pos | 1115 | 173.1 | 704-15-4; | 30136256993386 |  | HMDB00721 | 77209.1 | 71026.3 | 88047.4 | 76796.3 | 66339.1 | 71797.7 | 89995.1 | 94881.4 | 48645.1 | 39158.9 | 40797.6 | 34426.2 | 42346.7 | 27835.7 | 56031.8 | 54878.4 | 37924.7 | 32492.5 | 32271.6 | 33189.8 | 42452.3 | 27192.1 | 45412.8 | 31644.8 | 29210.7 | 42861.7 | 38779.5 | 40418.2 | 22164 | 50622.2 | 27417.4 | 38649.1 | 38329.9 | 32966.8 | 35074.3 | 41955 | 32324.7 | 37640.1 | 32338 | 51279.5
305 | glycyltyrosine | Peptide | Dipeptide | 33958 | LC/MS Pos | 1728 | 239.1 | 658-79-7; | 928296994980 |  |  | 17429.5 | 16221 | 14762.3 | 19532.5 | 14006.8 | 11968.1 | 15523.8 | 19586 | 16500.2 | 12315.4 | 13389.4 | 14237.8 | 22359.2 | 6648.3 | 20236.6 | 14539.6 | 8454 | 13418 | 11585.8 | 19079.3 | 14322.9 | 8581.4 | 10256.2 | 17485.2 | 18964.7 | 24809.9 | 12281.5 | 14545.5 | 11528.6 | 36967.5 | 9394.8 | 19797.8 | 9373.6 | 20995.1 | 21548 | 10105 | 19079.1 | 13680.3 | 16101.9 | 10425.1
296 | glycylvaline | Peptide | Dipeptide | 18357 | LC/MS Pos | 1572 | 175.1 | 1963-21-9; | 27248076994979 |  |  | 27475.5 | 22112.9 | 20079.3 | 27673.6 | 64000.8 | 16299.3 | 21751 | 30919.3 | 16882.4 | 15991 | 26177.6 | 18383.5 | 19421.1 | 21524.5 | 36012.7 | 20135.1 | 16123.2 | 18514.4 | 13023.2 | 9810.1 | 20518 | 14669.9 | 29830.4 | 24726.2 | 19234.2 | 17946.1 | 10948.2 | 32757.3 | 17933.5 | 21805.2 | 11011.9 | 16579.3 | 18442.8 | 21958.4 | 15919.7 | 19365.3 | 21750 | 26630.7 | 22271 | 17795.7
1128 | guanosine | Nucleotide | Purine metabolism, guanine containing | 1573 | LC/MS Pos | 1676 | 284 | 118-00-3; | 6802 | C00387 | HMDB00133 |  | 13468.9 | 5309.7 | 14008 | 13466.9 | 10106.9 |  | 7438.6 | 23630 | 26057.4 | 10629.7 | 11355.9 | 22263.8 | 36685.8 | 13928.7 | 12904.7 |  | 25570.1 | 23309.4 | 14918.6 |  | 13521.7 | 20901.4 | 56009.8 | 20192.7 | 11795 | 17146.3 | 50117.8 | 6800.1 | 27552.7 | 10685.1 | 15167.5 | 5402.9 | 58599.6 | 23247.1 | 16802.9 | 16157.3 | 34813.2 | 13446.1 | 9986.1
1196 | gulono-1,4-lactone | Cofactors and vitamins | Ascorbate and aldarate metabolism | 33454 | GC/MS | 1862 | 333.1 | 1128-23-0; | 608 | C01040 | HMDB03466 | 1507638.4 | 2035219.4 | 1693423.6 | 1678737.5 | 1295491.8 | 1704911.3 | 1530186.5 | 1343588.9 | 1140210.8 | 756378.5 | 847018 | 775285.3 | 836329.6 | 667713.8 | 954241.1 | 1111715.9 | 1459179.1 | 1457209.4 | 1008908.9 | 1196116.5 | 1007160.9 | 897293.8 | 937003.5 | 1042668.6 | 1460152.9 | 2130322.5 | 1249700.3 | 1143177.1 | 1272454.9 | 1168251.3 | 1445267.8 | 1213119.9 | 1075546.9 | 1572304.5 | 1431732.8 | 1559798.4 | 1099420.6 | 1004161.8 | 1068202.8 | 1193794.5
725 | hexadecanedioate | Lipid | Fatty acid, dicarboxylate | 35678 | LC/MS Neg | 4650 | 285.2 | 505-54-4; | 10459 |  | HMDB00672 | 4942.8 | 6055.5 | 3794.7 | 4213.7 | 7869.4 | 3641.7 | 3991.1 | 7051.1 | 3010 | 3126.5 | 3544.3 | 4209.5 | 3549.6 | 4846.7 | 6127.4 | 4841.1 | 2991.2 | 3823.2 | 2386.4 | 3043.1 |  | 3365.4 | 3990.3 | 3580.6 | 4698 | 8740.7 | 4407.6 | 3836.6 | 4239.9 | 4195.9 | 4302.7 | 4144 | 2118.5 | 2125.3 | 4955.8 | 5137.8 | 3099.5 | 2813.4 | 3181.3 | 3078.6
816 | hexanoylglycine | Lipid | Fatty acid metabolism | 35436 | LC/MS Neg | 2918 | 172.1 | 24003-67-6; | 99463 |  | HMDB00701 | 27255.7 | 19959.8 | 14809.9 | 7236.8 | 21811.8 | 7965.5 | 34753.1 | 14289 | 11159.5 | 9226.6 | 7434.3 | 8223.5 | 6443.1 | 9496.8 | 6369.5 | 6491.1 | 9840.2 | 8338.6 | 3883.3 | 3003.1 | 3170.3 | 4927.7 | 8630.1 | 4285.3 | 8216.5 | 6910.8 | 7407.2 | 9910.1 | 7768.1 | 10248.9 | 6074.2 | 3315.5 | 3971.1 | 14534.6 | 6437.7 | 7029.1 | 15852 | 5289.8 | 5228.3 | 2324
50 | histidine | Amino acid | Histidine metabolism | 59 | LC/MS Neg | 757 | 154.1 | 5934-29-2; | 7733651426 | C00135 | HMDB00177 | 59484.7 | 65738.9 | 35123.2 | 71870.4 | 105210.1 | 64728.5 | 42972.6 | 63354.1 | 54730.8 | 65436.8 | 64160.9 | 80674.9 | 72273.3 | 74871.9 | 82770.5 | 81227.7 | 100646.1 | 84893.6 | 90827.1 | 71564.5 | 66155 | 67457.5 | 96617.5 | 82404.1 | 87583.7 | 115629 | 75405.7 | 85296 | 64907.9 | 85050.6 | 74978.6 | 95586.5 | 54862.3 | 79207.5 | 87251.8 | 65323.6 | 63893.7 | 72380 | 96086.3 | 65953.6
231 | homocysteine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 40266 | GC/MS | 1648.2 | 234 | 454-29-5; | 778 | C00155 | HMDB00742 | 45570.4 | 19773.6 | 11413.3 | 7846.8 | 20044.9 | 29288.1 | 32436.8 | 21128 |  |  | 13107.3 | 21292.6 |  |  |  | 18807.3 | 14994.1 | 10888.9 | 10725.6 | 24178.8 | 19037.3 | 25139.1 | 12473.6 | 2830.2 |  | 17168.3 | 24334.9 |  | 30580.7 | 17451 | 26483.9 | 38119.4 | 17662.3 | 13931.1 | 28797.3 | 33368.9 | 16922.4 | 17570.4 | 18577.4 | 13743.5
1585 | homostachydrine* | Xenobiotics | Food component/Plant | 33009 | LC/MS Pos | 1199 | 158.2 | 1195-94-4; | 441447 | C08283 |  | 26874.4 | 37325.1 | 57412.9 | 46644.7 | 38810.5 | 45169.3 | 43683.9 | 15116.3
206 | [NAME] | Amino acid | [NAME], leucine and isoleucine metabolism | 35433 | LC/MS Pos | 1683 | 262.1 | 99159-87-2; |  |  |  |  | 36570.6 | 35133.4 | 43058.3 | 38655.2 | 31322.9 | 32687.9 | 25802.7 |  | 31604.8 | 21917 | 30345.6 | 34574.4 | 34257.4 |  | 36719.5 | 38615.5 | 45411.1 | 40345.2 | 38126.7 | 36567.8 | 36012.7 | 29397.8 | 36564.9 | 54048.3 | 45369.5 |  | 33764.7 | 32379.1 | 35748.6 | 39233.8 | 44171.7 | 38557.7 | 36776.1 |  | 40014.3 | 24683.7 | 44880.4 | 39708.1 | 33346
221 | hypotaurine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 590 | GC/MS | 1598.5 | 188 | 300-84-5; | 107812 | C00519 | HMDB00965 | 699104.3 | 604974 | 896466.3 | 709032.9 | 861435.8 | 685254.8 | 653191.3 | 506242.8 | 311829.8 | 279545.1 | 181276.6 | 209121.8 | 393325.3 | 311899.6 | 488481.3 | 358232.3 | 425111.6 | 346029.1 | 266301.8 | 267423.6 | 260426.9 | 200058.9 | 237554.3 | 370114.2 | 308082.8 | 294839.6 | 225428.2 | 311679.1 | 131626.4 | 204122.1 | 250381.9 | 179240.7 | 168027.8 | 209635.1 | 223414.5 | 206170.7 | 199000 | 210897.3 | 354375.6 | 113069.8
1098 | hypoxanthine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 3127 | LC/MS Neg | 1313 | 135.1 | 68-94-0; | 790 | C00262 | HMDB00157 | 149893.8 | 193650.3 | 189714.7 | 215620 | 265757.7 | 204528 | 249124.8 | 159513.8 | 158336.4 | 139642.1 | 115028.8 | 124283.7 | 91413.4 | 115131.7 | 170751.3 | 152209.4 | 177661.8 | 213679 | 152909.1 | 163553 | 114236.2 | 154686.3 | 214374.2 | 202247.3 | 198378.9 | 200387.5 | 149456.4 | 194235.1 | 165454.8 | 180707 | 131566.9 | 179971.6 | 90119.8 | 151183.3 | 220309.9 | 168023.5 | 174753 | 168182.7 | 202669.1 | 127752.9
1099 | inosine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 1123 | LC/MS Neg | 1630 | 267.2 | 58-63-9; |  |  |  | 698113.6 | 411975.5 | 735872.8 | 443913.1 | 908498.2 | 365964.9 | 784757.5 | 521894.6 | 264375 | 211425.1 | 174668.4 | 83894.9 | 122254 | 284702.5 | 297170 | 202414.3 | 296049.7 | 382517.8 | 310850.6 | 197652.1 | 231804.5 | 253586.2 | 493251.3 | 361792.3 | 457227.6 | 335479.7 | 205985.6 | 457782.1 | 494862.4 | 426136.3 | 249094.2 | 230404 | 173107.7 | 379919.4 | 407794.1 | 334899.5 | 505305.9 | 365066.8 | 386421.4 | 261966.9
893 | inositol 1-phosphate (I1P) | Lipid | Inositol metabolism | 1481 | GC/MS | 2057.8 | 318.1 | 106032-59-1; |  |  | HMDB00213 | 762840.6 | 596324.2 | 632720.6 | 760045.3 | 848247.8 | 506644.8 | 576187.6 | 725517.8 | 743615.8 | 473843 | 606766.8 | 775605.4 | 670864.5 | 634647.1 | 772111.1 | 964137.3 | 1059058.4 | 770942.3 | 676391.9 | 598438.7 | 654409.2 | 676132.5 | 674802.5 | 900121.1 | 725258.3 | 1049031.4 | 728661 | 600841.6 | 775949.8 | 633521.3 | 665981.3 | 964622.9 | 647186.6 | 552769.9 | 922751.3 | 807986.1 | 644782.7 | 753355.9 | 762274.8 | 619499.6
561 | Isobar: ribulose 5-phosphate, xylulose 5-phosphate | Carbohydrate | Nucleotide sugars, pentose metabolism | 37288 | GC/MS | 1935 | 357.2 |  |  |  |  | 13324.5 | 20137.8 | 42689.8 | 16311.7 | 38026.9 | 10302.8 | 38964.5 | 17852 | 58289.5 | 46254.8 | 19722.6 | 23366 |  | 77686.9 | 48149 | 4983.8 | 24203.2 | 17893.9 | 17168.6 |  |  | 23640.4 | 35256.6 | 17718.7 | 22528.8 | 28018.2 | 18983.1 | 80714 | 32888.6 | 64101.6 |  |  | 18889.3 | 99526.6 |  | 22131.6 | 16911.1 | 50652 | 17241.2
457 | Isobar: UDP-acetylglucosamine, UDP-acetylgalactosamine | Carbohydrate | Aminosugars metabolism | 38673 | LC/MS Neg | 661 | 606.1 |  |  |  |  | 67431.5 | 23520.3 | 56666.6 | 40313.5 | 94137.6 | 17803.2 | 54421 | 44153.7 | 22132.3 | 34206.1 | 50580.5 | 21809 | 31861.2 | 35938.1 | 42419.5 | 29198.9 | 27219.5 | 33630.7 | 39368 | 23372 | 35791.3 | 24743.1 | 30968.4 | 36350.6 | 26767.9 | 22648.5 | 8548.7 | 41227.8 | 21272.1 | 39977.2 | 9038.7 | 21788.1 | 16116.5 | 36060.1 | 16066.2 | 21406.8 | 38383.6 | 36095.7 | 15374.4 | 15076.7
200 | isobutyrylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 33441 | LC/MS Pos | 1941 | 232.2 | 25518-49-4; |  |  |  | 31576.7 | 30940 | 37241.5 | 19114 | 18054 | 34317.6 | 32135 | 24977.7 | 25383.4 | 24629.9 | 28026.7 | 45934 | 26459.8 | 24835.9 | 25096.1 | 32341 | 39075.5 | 29628 | 33666 | 45769.6 | 41589.8 | 37905 | 17118.6 | 16061.7 | 33150.9 | 33249.4 | 60093.9 | 19442.4 | 23767.2 | 19362.2 | 23766.4 | 52954 | 35009.7 | 19301.4 | 50010.3 | 24719.2 | 12718.1 | 31686.7 | 28991.3 | 34891.3
180 | isoleucine | Amino acid | [NAME], leucine and isoleucine metabolism | 1125 | LC/MS Pos | 1614 | 132.1 | 73-32-5; | 791 | C00407 | HMDB00172 | 6365410 | 5410300 | 6134883.5 | 6356132.5 | 6291192.5 | 5657341.5 | 4761736.5 | 5682557 | 4518262.5 | 5547167.5 | 4537654.5 | 5231014.5 | 6237583 | 4675774 | 7905308 | 6399386 | 5643587.5 | 4778898.5 | 6109113 | 5252619.5 | 5852343.5 | 3704975 | 5400454 | 4330817.5 | 4395430.5 | 5745665.5 | 6111365 | 5556510.5 | 3799337.5 | 5984540.5 | 4577700.5 | 5177273.5 | 3838730.3 | 4145093 | 5021224 | 4501594 | 3980302 | 4621012.5 | 5083181 | 4450563.5
366 | isoleucylglycine | Peptide | Dipeptide | 40008 | LC/MS Pos | 1732 | 189.2 | 868-28-0; | 342532 |  |  | 29540.1 | 25901.9 | 22279.5 | 19078.1 | 65265.7 | 19655.7 | 25774.6 | 21377 | 34478.2 | 57016 | 41830.2 | 13369.9 | 24060 | 45457.9 | 50641.4 | 25009.1 | 29747.5 | 38320.5 | 16621.9 | 24958.7 | 20404.3 | 11701.9 | 61249 | 45608.9 | 28318 | 27890.6 | 11046.9 | 74054.4 | 26426.8 | 87500.5 | 9775.6 | 9214.1 | 19975.9 | 60047.7 | 26556.1 | 17580.7 | 50743.6 | 39701.9 | 20792.9 | 27081.1
205 | isovalerylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 34407 | LC/MS Pos | 2533 | 246.2 |  | 6426851 |  | HMDB00688 | 8531.7 | 18897.6 | 17247.5 | 12567.8 | 5673.4 | 31511.7 | 19350.9 | 17700.7 | 8713.7 | 12743.4 | 10268.8 | 22592.8 | 12329.2 | 6444 | 6873.5 | 10366.7 | 21020.1 | 9410.9 | 25138 | 33540.8 | 20021.6 | 28861.2 | 10337.2 | 6112.6 | 27074.9 | 30325.6 | 50341.3 | 8240.7 | 23167.8 | 11928.6 | 16068.5 | 72197 | 30935.4 | 14799 | 63773.6 | 36908.2 | 9286.6 | 22799.5 | 20435.5 | 27994.9
199 | isovalerylglycine | Amino acid | [NAME], leucine and isoleucine metabolism | 35107 | LC/MS Pos | 2665 | 160.1 | 16284-60-9; | 546304 |  | HMDB00678 | 32221.3 | 29501.9 | 27181 | 21956.7 | 24256.4 | 23087 | 27157.4 | 31205.5 | 7547.7 |  |  | 17394.5 | 14640.1 | 20355 | 20627.4 | 20382.3 | 17322.8 | 13503.3 | 10524 | 17112.5 |  | 18223.7 | 10459.4 | 8773.2 | 15864.8 | 10219.8 | 17495.5 | 7264.8 | 12552.5 | 10126.2 | 17184.2 | 21286.6 | 18126.8 |  | 19018.3 | 9403.2 | 12583.8 | 11174.1 | 8448.7 | 15616.6
144 | kynurenine | Amino acid | Tryptophan metabolism | 15140 | LC/MS Pos | 1902 | 209.1 | 2922-83-0; | 1611666971029 | [NAME] | HMDB00684 | 52962 | 23040.2 | 46799.6 | 18173.2 | 30038.6 | 25071.1 | 19739.3 | 24217.5 | 16443.3 | 10432.5 | 14682.5 | 25039.1 | 26462.9 | 12910 | 21407.2 | 27674.9 | 32786.4 | 25518.8 | 18123.2 | 21826.4 | 16997.2 | 10828.4 | 20205.8 | 22596.2 | 22756.8 | 27859.3 | 32493.8 | 12640.6 | 11441.8 | 21033.3 | 29294.3 | 21588.8 | 11792 | 11317.9 | 29142.1 | 13699.4 | 18721.8 | 23456.1 | 22008 | 13048.6
536 | lactate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 527 | GC/MS | 1102.8 | 116.9 | 79-33-4; | 612 | C00186 | HMDB00190 | 60001964 | 63691364 | 74414200 | 32905200 | 26521438 | 53626852 | 59583016 | 42967588 | 42191240 | 40317568 | 40987688 | 37192268 | 46540856 | 38220024 | 30893644 | 41521500 | 37707864 | 32407908 | 28536518 | 29625290 | 37071796 | 22547502 | 24957772 | 12433659 | 29477672 | 29479540 | 30284504 | 30738816 | 24639584 | 26839858 | 27170148 | 18060864 | 33946224 | 36999796 | 34907932 | 35208700 | 31366880 | 21128148 | 30312028 | 25454556
625 | laurate (12:0) | Lipid | Medium chain fatty acid | 1645 | LC/MS Neg | 5288 | 199.3 | 143-07-7; | 3893 | C02679 | [NAME] | 94452.7 | 45858.4 | 41390.2 | 75976.8 | 123323.4 | 58103.4 | 49902.7 | 76266.4 | 88226.8 | 89625.7 | 91689.1 | 89566.3 | 106285.4 | 131666.1 | 178951.4 | 94025.5 | 84035 | 97911.5 | 119060.7 | 86689.5 | 55123 | 84675.7 | 106205.7 | 119626.7 | 132708 | 155802.9 | 79658.8 | 115378.6 | 65779.2 | 110773.6 | 71608.5 | 90290.3 | 61418.9 | 113851.5 | 110170.8 | 83748.1 | 82210.7 | 96864.9 | 136136.7 | 68720.4
181 | leucine | Amino acid | [NAME], leucine and isoleucine metabolism | 60 | LC/MS Pos | 1674 | 132.2 | 61-90-5; | 70457986106 | C00123 | HMDB00687 | 16472647 | 15345546 | 14861417 | 15737961 | 14940372 | 13468498 | 11496971 | 13986630 | 10380613 | 13499138 | 10416206 | 12017593 | 13908550 | 11209111 | 16194773 | 14094701 | 12159980 | 12202346 | 12239483 | 12037570 | 11868959 | 8990216 | 12172198 | 11362581 | 10202527 | 13941126 | 13706392 | 13595108 | 7905323 | 14716644 | 10219580 | 12017701 | 8639054 | 10263228 | 12079934 | 11220565 | 9451520 | 10770517 | 12243878 | 10621911
604 | linoleate (18:2n6) | Lipid | Essential fatty acid | 1105 | LC/MS Neg | 5533 | 279.3 | 60-33-3; | 5280450 | C01595 | HMDB00673 | 37875828 | 20220802 | 16089018 | 19504236 | 37370940 | 19064596 | 23713294 | 31628046 | 16282553 | 14199523 | 17209068 | 14589818 | 18788066 | 21398980 | 21009252 | 14808861 | 13158540 | 15668938 | 17870460 | 15021973 | 12404221 | 12816093 | 14901783 | 15594679 | 12225956 | 13063334 | 10425557 | 12984281 | 7460472.5 | 12834677 | 9371053 | 12913930 | 12815714 | 12053219 | 13198469 | 13712877 | 13465128 | 12395721 | 13887559 | 10433738
608 | linolenate [alpha or gamma; (18:3n3 or 6)] | Lipid | Essential fatty acid | 34035 | LC/MS Neg | 5450 | 277.3 |  |  | C06427 | HMDB01388 | 10454590 | 3925683.8 | 3250090 | 4531055 | 10910360 | 3919516.8 | 5346115 | 8486602 | 2065386.1 | 1555851 | 2380445.3 | 2083583.4 | 2409527 | 2178042.3 | 3914041.8 | 1835438.8 | 1112717.1 | 1409096.3 | 1547035.4 | 1268608.8 | 993048.8 | 1139987.1 | 1276211.3 | 1390982.5 | 1150825.4 | 1103053.8 | 790056.6 | 954519.2 | 664387.9 | 944214 | 639774.3 | 915434.8 | 978248.1 | 927973.4 | 1259762.6 | 1148219.5 | 1335024.1 | 1061587.5 | 1324567.3 | 899013.6
69 | lysine | Amino acid | Lysine metabolism | 1301 | GC/MS | 1836.7 | 317.2 | 56-87-1; | 5962 | C00047 | HMDB00182 | 4496964 | 3474173.5 | 3446277 | 4058988 | 4648282 | 3789122.5 | 3499440 | 5532406 | 2825662 | 2653317.3 | 2688191 | 2678309 | 2740179 | 2156926 | 3923306.8 | 4984033.5 | 3184357 | 1789905.9 | 2667397.5 | 2992749.8 | 3029709 | 2318528.8 | 2364402.5 | 1153277.4 | 2351911.3 | 4454247.5 | 2550735.5 | 2891367.3 | 2403479.8 | 2905049.8 | 2744013.8 | 1881663.6 | 2126277.8 | 1023991.4 | 2973996.8 | 1663240.6 | 2211928.8 | 2622146 | 2896730 | 2913546.8
598 | malate | Energy | Krebs cycle | 1303 | GC/MS | 1502 | 233 | 6915-15-7; | 525 | C00149 | HMDB00156 | 4065715.3 | 4314034 | 6223031 | 4980016 | 4100376.5 | 4688949.5 | 4103874 | 4360440 | 3842270.8 | 4031669.3 | 3712687.5 | 4600821.5 | 3697830 | 3594181.3 | 4660168 | 5333679.5 | 4133510.5 | 4300218.5 | 4066389.3 | 3263349.5 | 4463616 | 3565023.5 | 3934256 | 3968302.3 | 3387899.8 | 5103738 | 4232790 | 3828162.3 | 3108190.3 | 4366146.5 | 3642982 | 3918899.8 | 3322006.5 | 3246915.3 | 4252239 | 3421257 | 3682046 | 3915134 | 3818611.5 | 3119709.3
511 | maltohexaose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 35170 | LC/MS Neg | 1224 | 989 | 34620-77-4; | 5288409 | C01936 | HMDB12253 |  | 174854.8 | 173728.8 | 172602.8 |  | 181553.6 |  |  |  | 52307.7
510 | maltopentaose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 35163 | LC/MS Neg | 1100 | 827 | 34620-76-3; | 3710145 | C06218 | HMDB12254 |  | 745845.4 | 1097203.8 | 663965.8 |  | 797104 | 312607.5 |  |  | 137598.8
482 | maltose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15806 | GC/MS | 2142.1 | 204.1 | 6363-53-7; | 439341 | C00208 | HMDB00163 | 70066160 | 155187248 | 130789888 | 105399560 | 35324140 | 130937760 | 78927608 | 97186904 | 39775276 | 37335984 | 29817568 | 25074528 | 28780460 | 45006388 | 33877956 | 51618712 | 4089826.3 | 22994528 | 24366532 | 31815000 | 26053606 | 17395424 | 1303615.1 | 14186214 | 2621145.5 | 280785.4 | 26526720 | 26007718 | 9874415 | 10641069 | 3220105.3 | 7122978 | 6930439 | 11242301 | 16222053 | 24395734 | 10154612 | 25345606 | 8095868 | 17426200
508 | maltotetraose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15910 | LC/MS Neg | 965 | 665.1 | 34612-38-9; | 446495 | C02052 | HMDB01296 | 72658.1 | 5017638 | 2482492.3 | 4236943 | 92999.4 | 5235926.5 | 1363193.3 | 1143079.3 | 95673.7 | 1085826 | 119116.9 | 68675.7 | 75371.3 | 106761.9 | 82326 | 261869.2 | 31075.9 | 48533.9 | 110723.3 | 97202.5 | 73733.8 | 76783.3 | 13615.1 | 35498.6 | 29331.7 | 10559 | 95804 | 68448.7 | 47562.1 | 54283.8 | 31039.5 | 72321.8 | 32188.3 | 45649.8 | 94795.4 | 46341.3 | 59536.7 | 124222.4 | 61162.3 | 41140
502 | maltotriose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15877 | GC/MS | 2419 | 204 | 1109-28-0; | 439586 | C01835 | HMDB01262 | 39871824 | 612432896 | 263539632 | 390149440 | 33425172 | 560687616 | 213662496 | 205345040 | 73298360 | 92635560 | 28556852 | 8108085.5 | 30178714 | 25950582 | 25833852 | 49948876 | 309533.9 | 7025455 | 9175849 | 17926288 | 9662598 | 3374486.3 |  | 4342235.5 | 89302.7 | 81931.7 | 7311465.5 | 10243614 | 1238424.1 | 1609152.6 | 142193.8 | 661406.1 | 365411.7 | 1716355.4 | 2863672 | 6196393.5 | 1557526.5 | 22059598 | 763939 | 4573479
487 | mannose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 584 | GC/MS | 1753.5 | 203.9 | 3458-28-4; | 161658 | C00159 | HMDB00169 | 19467932 | 54322296 | 66028140 | 60579060 | 16003934 | 53283412 | 51430880 | 30708638 | 28995080 | 20990560 | 19408332 | 17596028 | 27212118 | 8694875 | 22472946 | 27650608 | 11204044 | 16841206 | 19305186 | 19151826 | 16056678 | 17013030 | 5783992.5 | 14068503 | 8344710.5 | 10157065 | 20164332 | 13948731 | 9553319 | 8881857 | 10466286 | 14797873 | 12234873 | 9815538 | 16929826 | 16145298 | 6906974 | 16069201 | 12135621 | 12457462
635 | margarate (17:0) | Lipid | Long chain fatty acid | 1121 | LC/MS Neg | 5733 | 269.3 | 506-12-7; | 10465 |  | HMDB02259 | 1420935 | 537342.5 | 313819.4 | 472100.1 | 774885.3 | 461084.8 | 354815.8 | 758673.4 | 675914.8 | 805369.7 | 538090.7 | 855987.8 | 1075000.5 | 1341396.4 | 1292737.4 | 937418.9 | 453898.1 | 850124.2 | 1037233 | 652816.1 | 488004.4 | 650197.9 | 590938.6 | 698079.8 | 919039.8 | 1024209.8 | 789157.8 | 948178.4 | 495530.7 | 835902.8 | 545515.9 | 812948.4 | 805498.3 | 669207.1 | 804651.2 | 923374.8 | 868540.8 | 751297.2 | 906373 | 559768.4
225 | [NAME] | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 1302 | LC/MS Pos | 1252 | 150.1 | 63-68-3; | 69920876137 | C00073 | HMDB00696 | 2340708.3 | 1914651.4 | 1719256.9 | 2245213.8 | 2407808.5 | 1813070.9 | 1666284.1 | 1987400.1 | 1509486.3 | 1965668.3 | 1643885.6 | 1824702.4 | 2084318.3 | 1516532.1 | 2883255.5 | 2107432.3 | 2021710.6 | 1748392 | 2066994.6 | 1850625.5 | 1844048.1 | 1282799 | 2006602.3 | 1773422.5 | 1697537.8 | 2240312 | 1960448.8 | 1982531.4 | 996112.4 | 2325646.8 | 1504714 | 1969131.5 | 1026254.7 | 1555330.4 | 1874674.8 | 1706131.9 | 1427994.8 | 1850974.1 | 1857551.5 | 1511923
219 | methionine sulfoxide | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 18374 | LC/MS Pos | 729 | 166.1 | 3226-65-1; | 1589801548907 | C02989 | HMDB02005 | 43089.6 | 22808.4 | 47914.4 | 27084 | 34494.3 | 30094.2 | 42436.7 | 40349.9 | 29955.7 | 34434.7 | 35445.4 | 55779.4 | 29594.2 | 27954.2 | 38562.2 | 34292.6 | 39942.1 | 37744 | 45164.3 | 65223.2 | 93329.1 | 62657.4 | 49154.8 | 26267.5 | 37773.6 | 71875.9 | 48405.8 | 46301.1 | 102863 | 68908.1 | 47174.7 | 77630.6 | 74768.6 | 41952.8 | 53579.6 | 74495.2 | 122735.1 | 52711.6 | 42261.5 | 65360.1
514.1 | [NAME] | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 40480 | LC/MS Pos | 1094.3 | 212.1 | 709-50-2; | 2108 |  |  | 46516.9 | 55207.6 | 47847.1 | 48930.2 | 45439.1 | 45042.3 | 47455.6 | 43824.8
744 | methyl palmitate (15 or 2) | Lipid | Fatty acid, branched | 38768 | LC/MS Neg | 5698 | 269.4 |  |  |  |  | 219068.8 | 91803.2 | 83927.3 | 130303.3 | 164050.5 | 105889.4 | 155457.5 | 130540.8 | 542084.1 | 608041.2 | 652367.3 | 659638.2 | 394675.5 | 857808.9 | 457455.9 | 710517.7 | 384183.2 | 467995.7 | 526103.8 | 548720.6 | 684659.4 | 417727.6 | 497721.6 | 569938.2 | 356568.4 | 484581.7 | 456521.8 | 526088.2 | 266685 | 489023.2 | 571445.4 | 426693.1 | 726711.4 | 427186.3 | 609585 | 414196.9 | 443597.2 | 432123.3 | 401899.7 | 382195.5
208 | methylglutaroylcarnitine | Amino acid | [NAME], leucine and isoleucine metabolism | 37060 | LC/MS Pos | 1900 | 290.1 |  | 128145 |  | HMDB00552 | 409097.5 | 166362.3 | 195463.6 | 270634 | 395685.5 | 155458.1 | 233490 | 322095.6 | 138657.9 | 241788.6 | 202122.4 | 301562.5 | 177477.6 | 183651.5 | 407448.4 | 169340.8 | 268188.5 | 208199.6 | 115507.8 | 163036.7 | 184967 | 280632.2 | 374325.1 | 369196.6 | 199087.9 | 540608.5 | 327866.3 | 258548.6 | 427717 | 251317.3 | 259615.8 | 389884.3 | 144724.2 | 151482.8 | 350554.5 | 455522.9 | 368708.7 | 207406.5 | 143549.5 | 150691.5
890 | myo-inositol | Lipid | Inositol metabolism | 19934 | GC/MS | 1924.9 | 217 | 87-89-8; |  | C00137 | HMDB00211 | 3074340.8 | 1954323.3 | 2980922.3 | 3349450 | 3271055.8 | 2444395 | 2755137.3 | 2942927.5 | 2364440.8 | 2696611.3 | 2903502.5 | 2966469.5 | 2774317 | 2982836 | 3209870 | 3003061.3 | 2724162 | 2900657.5 | 2126812.8 | 2482073.3 | 2164039.3 | 2256392.3 | 1835980.9 | 2404586.8 | 2039189.1 | 2565451.3 | 2091397.9 | 2339265.5 | 2531023.5 | 1821495.1 | 2120334.8 | 2179674.3 | 1996972.3 | 2538877 | 2539261.5 | 2271126 | 2395445 | 2443787.5 | 2243071 | 1446751
629 | myristate (14:0) | Lipid | Long chain fatty acid | 1365 | LC/MS Neg | 5439 | 227.3 | 544-63-8; | 11005 | C06424 | HMDB00806 | 976952.2 | 658309 | 343206.8 | 555287.1 | 1291387.4 | 553261.8 | 421076.9 | 793163.4 | 2890826.3 | 2380825.8 | 3351106.8 | 2492419.8 | 4143507 | 5573719.5 | 5252722 | 2793694.3 | 759131.3 | 996473.1 | 1431154.8 | 1048568.6 | 588674.8 | 912050.5 | 1124601.4 | 1185750.6 | 2046489.8 | 2082054 | 1079349.4 | 1547104.5 | 940320.4 | 1567114.9 | 943468.8 | 1384315.9 | 980156.9 | 1256499 | 1283878.9 | 928649.4 | 1279648.4 | 1218499 | 1544755.1 | 919260.2
630 | myristoleate (14:1n5) | Lipid | Long chain fatty acid | 32418 | LC/MS Neg | 5338 | 225.3 | 544-64-9 ; | 5281119 | C08322 | HMDB02000 | 150902.9 | 56504.3 | 45825.8 | 64250 | 210201 | 75896.9 | 73770.8 | 153419.6 | 176658.4 | 188490.5 | 203906.1 | 212105.9 | 282782.8 | 422295.9 | 616780.9 | 225358.9 | 197008.5 | 239349.3 | 282350.6 | 170997.3 | 86051.9 | 179543.5 | 247596.2 | 281022.5 | 316058.5 | 423329.9 | 127373.1 | 258781.8 | 132187.2 | 235413.7 | 115091.4 | 191306.3 | 83234.8 | 185176.5 | 241868 | 137057.9 | 150310.3 | 183317.3 | 303970.1 | 112829.7
1108 | N1-methyladenosine | Nucleotide | Purine metabolism, adenine containing | 15650 | LC/MS Pos | 1356 | 282.1 | 15763-06-1; | 5460178 | C02494 | HMDB03331 | 10367.4 | 8859 | 6957.7 | 9797.9 | 11617.3 | 6858.2 | 4390.7 | 5656.4 | 10559.2 | 9206.7 | 12527.7 | 11570.4 | 14404.1 | 14994.2 | 17159.6 | 13880.8 | 10344.1 | 16654.7 | 14482.2 | 13296.5 | 13639.6 | 16642.6 |  | 11536.1 | 11684 | 13237.4 | 16497.5 | 14053.9 | 13525.2 | 20334.6 | 12403.9 | 16357.7 | 9320.5 | 10178.5 | 17018.4 | 11363.4 | 11407.6 | 9170.3 | 18342.3 | 14848.9
78 | N2-acetyllysine | Amino acid | Lysine metabolism | 36751 | LC/MS Pos | 853 | 189.1 | 1946-82-3; | 699269792907 | C12989 | HMDB00446 | 20743.1 | 34742.9 | 30755.5 | 36941.4 | 14283.8 | 34636.7 | 22975 | 16688 | 18836.4 | 22217.4 | 15993.5 | 23879.5 | 24076.7 | 25213.2 | 24698.2 | 25405.6 | 27243.8 | 23646.9 | 25391.6 | 17688.9 | 22075.4 | 17158.2 | 25678.4 | 26775.6 | 16580.7 | 15364.9 | 22889.3 | 22101.5 | 19388.3 | 17541.8 | 15498.6 | 12324.2 | 23869.8 | 23992.9 | 28230.9 | 27001.1 | 20509.2 | 21000.5 | 24905.2 | 18885.3
79 | N6-acetyllysine | Amino acid | Lysine metabolism | 36752 | LC/MS Pos | 1134 | 189.1 | 692-04-6; | 699197892832 | C02727 | HMDB00206 | 53281.2 | 41552.2 | 40304.7 | 39604 | 56273.6 | 38289 | 36712.2 | 35560.9 | 23149 | 22116.2 | 20964.9 | 27060.2 | 25227.4 | 21966.3 | 40115.3 | 29026 | 29607.1 | 30555.8 | 31185 | 24990.6 | 29038 | 17385.6 | 29435.4 | 19770 | 20676.1 | 52941.4 | 27602 | 28144.9 | 17573 | 31346.7 | 19940.3 | 28568.5 | 18961.7 | 26424.6 | 30623.6 | 30016.5 | 31023.2 | 35841.5 | 31691.7 | 33457.8
27.1 | N-acetylalanine | Amino acid | Alanine and aspartate metabolism | 1585 | LC/MS Neg | 882 | 130.1 | 97-69-8; | 88064 | C02847 | HMDB00766 | 7568.7 | 6650.6 | 5952.9 | 9062.9 | 14546.8 | 7023 | 6964.5 | 7787.4 | 9135.7 | 6846.1 | 8697.2 | 8831.8 | 9866.3 | 8215.6 | 12550.6 | 11377.9 | 9620.2 | 9994.5 | 9961.5 | 9832 | 6683.3 | 6707.6 | 10204.9 | 8929.6 | 7503.9 | 10359.6 | 6832.6 | 9635.5 | 6376.2 |  | 6132 | 8860.1 | 4462.1 |  | 9902.5 | 6989.5 | 8810.8 | 8191.7 | 8606.1 | 8471.5
451 | N-acetylglucosamine 6-phosphate | Carbohydrate | Aminosugars metabolism | 15107 | LC/MS Neg | 628 | 300.1 | 102029-88-9; | 10040501 | C00357 | HMDB02817 | 11078.2 | 24858.5 | 14227.7 | 24909.3 | 15141.7 | 28314.8 | 17986.8 | 18051.4 | 13019.3 | 10252.1 | 19591.7 | 13250.4 | 10813.2 | 8042.3 | 15153.8 | 19275.2 | 15501.7 | 10961.2 | 14515.2 | 12403.5 | 9706 | 15380.7 | 14403.4 | 12381.6 | 16351.3 | 24670.3 | 12444.5 | 11988.7 | 11552.6 | 9371 | 9925.3 | 17464.5 | 10381.2 | 8726 | 14876.7 | 20562.8 | 12934.4 | 12313.1 | 16047.8 | 18967.9
47 | N-acetylglutamate | Amino acid | Glutamate metabolism | 15720 | LC/MS Pos | 1492 | 190.1 | 5817-08-3; | 1549099 | C00624 | HMDB01138 | 65240.8 | 56629.3 | 47005.6 | 102065.7 | 130747.4 | 56509.5 | 56100.9 | 54526.6 | 26861.1 | 31298 | 34770.2 | 28165.7 | 32436.1 | 37481.2 | 31699 | 30786 | 46284 | 44640.8 | 33214.1 | 28061.7 | 41841.2 | 40537.9 | 45998.8 | 58358.2 | 58955 | 41716.9 | 29894.2 | 40693.5 | 32613.1 | 31132.9 | 20800.9 | 35097.1 | 32070.2 | 33234.5 | 39717.2 | 36136.5 | 29122.8 | 37006.2 | 47802.4 | 29343.2
49 | N-acetylglutamine | Amino acid | Glutamate metabolism | 33943 | LC/MS Pos | 1204 | 189.1 | 2490-97-3; | 182230 | C02716 | HMDB06029 | 82643.6 | 96286.8 | 90248.8 | 106497 | 85703.8 | 78108.6 | 97688.5 | 94354.5 | 74974.4 | 78172.1 | 60592.7 | 58709.3 | 97254.9 | 87042.6 | 71664.2 | 75103.5 | 75296 | 90371.5 | 99168.8 | 65426.5 | 86646.4 | 79525.7 | 81588.7 | 95392.4 | 83386.8 | 71662.5 | 101760.2 | 93815.9 | 73021.1 | 102974.8 | 68833.5 | 83064.2 | 75053.5 | 85478.3 | 92579.2 | 73891 | 77196.8 | 82966.2 | 84010.1 | 82295.7
4 | N-acetylglycine | Amino acid | Glycine, serine and threonine metabolism | 27710 | GC/MS | 1396.4 | 143.9 | 543-24-8; | 10972 |  | HMDB00532 | 147813.5 | 54117.8 | 100085 | 176834 | 170015.3 | 70889.4 | 117823.4 | 105514.9 | 63914.9 |  | 76147.4 | 67013.1 | 59002.1 |  | 100676.6 |  | 62599.9 | 96843.5 | 67291.6 | 70643.5 | 43763.8 | 52803.5 | 80324 |  | 37906.2 | 94334.9 | 63688.1 | 67368.4 | 75539.2 | 56702.4 | 51815.7 | 35110.3 | 67445.3 | 31451.6 | 78571.7 | 97202.2 | 61910.5 | 63838.2 | 50689.4
227 | N-acetylmethionine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 1589 | LC/MS Neg | 1805 | 190.1 | 65-82-7; | 448580 | C02712 | HMDB11745 | 4791.5 | 5166.8 | 6017.4 | 5974.2 | 9214.2 | 4611.4 | 5676.7 | 5934.1 | 7813 | 7965.2 | 9453.7 | 4748.6 | 8873.8 | 9168.1 | 8924.2 | 7418 | 5266.6 | 6164.8 | 6162.3 | 4691.4 | 5615.6 | 4891.3 | 6880.6 | 9137 | 6338.3 | 7158.4 | 4558.6 | 8810.1 | 4708.1 | 8239.1 | 3903.9 | 4557.7 | 3624.5 | 7983.2 | 6121.5 | 4281.7 | 3982.3 | 7762.4 | 7570.4 | 5259.6
10 | N-acetylserine | Amino acid | Glycine, serine and threonine metabolism | 37076 | LC/MS Pos | 1012 | 148 | 97-14-3; | 65249 |  | HMDB02931 | 33561.3 | 26753 | 33184 | 34444.2 | 34681.6 | 23949 | 29230.6 | 32527.7 | 26020.7 | 18883.7 | 25881.9 | 29752.1 | 41251.7 | 31368.9 | 33426.7 | 34748.7 | 29019.9 | 23704.7 | 33766.3 | 26512 | 32708 | 25323.4 | 27981.5 | 33352 | 22300.4 | 32838.7 | 25998 | 27249.1 | 17182.2 | 24831.9 | 18563.3 | 30033.2 | 18466.3 | 24033.9 | 22677.9 | 27528.9 | 16926.9 | 25058.3 | 25394.7 | 21030.1
689 | n-Butyl Oleate | Lipid | Fatty acid, ester | 36802 | GC/MS | 2045 | 265.3 | 142-77-8; | 5354342 |  |  | 179223.3 | 64428.6 | 80220.5 | 51496.9 | 150297.4 | 94489.6 | 48790.8 | 64872.1 | 60029.3 | 65501.9 | 104558.4 | 120711.8 |  | 99557.3 | 171605.4 | 103183.7 | 42240.1 | 114464.2 | 118441 | 99951.9 | 72776 | 73550.3 | 75179.3 | 58904.7 | 116824.4 | 68702.2 | 32624.2 | 43861.9 | 53107.2 | 55343.2 | 47902.5 | 44545.4 | 62906.7 | 67417.3 | 49412.7 | 49362.6 | 66459.6 | 71149.9 | 61254.6 | 49942.9
1568 | N-glycolylneuraminate | Xenobiotics | Food component/Plant | 37123 | GC/MS | 2119 | 444.2 | 1113-83-3; | 4603312 | C03410 | HMDB00833 | 46960.4 | 32970.8 | 55777.3 | 49046.7 | 53100.4 | 21387 | 49626.1 | 43110.3 | 38912.2 | 52219.3 | 51063.9 | 47619.6 | 43961.4 | 28625.3 | 58323.3 | 72985 | 49100.6 | 48441.4 | 37629.4 | 49242.9 | 61970.3 | 46746.9 | 35723.9 | 58917.9 | 54805.4 | 52319.1 | 43320.9 | 63844.2 | 37735.4 | 47316 | 37401.3 | 50917.6 | 34606.8 | 46130.4 | 32146.4 | 41992.1 | 69486.2 | 60754.5 | 70153.5 | 39719.5
1221 | nicotinamide | Cofactors and vitamins | Nicotinate and nicotinamide metabolism | 594 | LC/MS Pos | 1267 | 123.1 | 98-92-0; | 936 | C00153 | HMDB01406 | 4738940 | 4812398.5 | 5195171 | 5580170.5 | 4025858.8 | 4630884.5 | 5406841 | 4628196.5 | 3013321 | 2599930 | 2691073 | 2177281.8 | 3062077.5 | 2585722.5 | 3998510.3 | 3015655.3 | 2835717.3 | 3526348.5 | 3200592 | 2933149.3 | 3241803.3 | 2740875.5 | 3221821.5 | 3249892 | 2782791.8 | 3353153 | 3901320 | 3692151 | 2743938.5 | 3247014.5 | 2532745.5 | 2945129.5 | 2634940 | 2994379.8 | 3916144.5 | 3290397 | 2421244 | 3007378.5 | 2952163.3 | 2654205.8
1224 | nicotinamide adenine dinucleotide (NAD+) | Cofactors and vitamins | Nicotinate and nicotinamide metabolism | 5278 | LC/MS Pos | 1370 | 664 | 53-84-9; | 1.08976515892528e+18 | C00003 | HMDB00902 | 66870.5 | 29093.1 | 34874.5 | 39406.8 | 54541.5 | 29324.7 | 40303.4 | 51485.4 | 27921 | 22289.7 | 31531 | 29400.2 | 33307.6 | 21725.8 | 49818.9 | 37935.7 | 40353.1 | 47230.8 | 37365.6 | 37742.2 | 39086.8 | 35778.5 | 43419.9 | 52093.2 | 38417.8 | 61608.8 | 46346.8 | 49208.6 | 38924.7 | 45223 | 33220.1 | 43661.9 | 32284.9 | 35661.3 | 56702.5 | 48746.1 | 37980.7 | 41071.4 | 37675.3 | 36502.7
647 | nonadecanoate (19:0) | Lipid | Long chain fatty acid | 1356 | LC/MS Neg | 6073 | 297.3 | 646-30-0; | 12591 | C16535 | HMDB00772 | 374498.2 | 92958.3 | 65826.4 | 91157.6 | 129752.4 | 93975.5 | 71652.6 | 99134.7 |  | 58228.8 | 56217.5 | 78234.6 |  | 121325.6 | 145869 | 67377.6 | 23115.3 | 47590.4 | 79769.7 | 42259.6 | 46178.2 | 45684.7 |  | 61247 | 54005 | 99968.6 | 67127.8 | 95402 | 30235.2 | 66835.7 | 52566.3 | 71183.8 | 67609.3 | 42505 | 72560.6 | 66877.9 | 49534.1 | 53391.6 | 75256.2 | 45494.2
639 | oleate (18:1n9) | Lipid | Long chain fatty acid | 1359 | GC/MS | 1984.4 | 339.2 | 112-80-1; | 445639 | C00712 | HMDB00207 | 9601744 | 3984898.5 | 5169428.5 | 3227166.3 | 9056038 | 3810617.3 | 4186303 | 7492915.5 | 21352316 | 23528356 | 17724592 | 20290142 | 22224476 | 65763756 | 22398852 | 24373302 | 17326652 | 17919784 | 17667714 | 18367762 | 17163236 | 12640822 | 12656631 | 15156751 | 13316781 | 11458149 | 14232660 | 13846713 | 11465342 | 15462733 | 14365427 | 14751374 | 15019636 | 13820246 | 13014183 | 12588930 | 12677883 | 16100433 | 15712438 | 12629314
237 | oleoyltaurine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 39732 | LC/MS Neg | 5599.9 | 388.3 | 52514-04-2; | 6437033 |  |  | 190332.5 | 44520.2 | 8498.4 | 37976.4 | 89298.4 | 40477.1 | 23303.3 | 78899.6 | 166805.1 | 258170 | 208828.6 | 218231 | 507265.7 | 301461.2 | 470804.4 | 204615.5 | 70190.7 | 211028.9 | 553325.5 | 192825 | 116561.4 | 180737.2 | 99920.4 | 176400.4 | 392769.4 | 152153.6 | 143089.3 | 310810.4 | 64466.6 | 144218.5 | 94502.1 | 277848.7 | 222857.9 | 160529.8 | 199506.1 | 363411.9 | 225244.7 | 140622 | 398117.3 | 123167.5
285 | ophthalmate | Amino acid | Glutathione metabolism | 34592 | LC/MS Pos | 1457 | 290.1 | 495-27-2; | 9817431 |  | HMDB05765 | 87292.2 | 70244 | 79695.3 | 84690.8 | 192727.8 | 72494.8 | 124464.5 | 73598.3 | 59204.3 | 198047.4 | 148234.7 | 112773.3 | 135547.4 | 136042.9 | 145999 | 141991.3 | 67497.5 | 89465.6 | 79924.4 | 57196.7 | 87650.2 | 75786.3 | 178049.9 | 198951.6 | 85096.9 | 205073.1 | 137527.6 | 113388.8 | 143891.6 | 316592.3 | 48800.8 | 129548.8 | 39474.4 | 99341.4 | 159962.9 | 74380.6 | 153402.1 | 151200.5 | 68116.9 | 90882.6
244 | ornithine | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1493 | GC/MS | 1763.8 | 141.9 | 3184-13-2; | 6262 | C00077 | HMDB03374 | 8420317 | 4785305.5 | 6903711 | 8259077 | 9736142 | 5277428.5 | 6724471.5 | 9327288 | 6014708.5 | 6488551.5 | 5419152 | 4075470 | 5917495.5 | 6218841.5 | 9108382 | 10544494 | 7022775.5 | 4802688 | 5504679.5 | 4844677 | 5989284.5 | 5687938 | 5520147 | 5149645.5 | 5375443.5 | 9933315 | 5866108.5 | 6982697 | 4414324 | 6888424.5 | 5573982.5 | 4136451.8 | 3805033.8 | 3752523.5 | 6877310 | 2791809.5 | 4740889 | 6964711.5 | 7011788 | 6251999.5
632 | palmitate (16:0) | Lipid | Long chain fatty acid | 1336 | LC/MS Neg | 5619 | 255.3 | 57-10-3; | 985 | C00249 | HMDB00220 | 36059972 | 21683436 | 14786621 | 19321286 | 34322332 | 17992532 | 21174968 | 28151250 | 28963512 | 30208098 | 27558418 | 27854190 | 34132488 | 33911276 | 34569696 | 28693070 | 21819628 | 29099052 | 34161468 | 30295700 | 23590858 | 25542008 | 23777494 | 28362604 | 38178588 | 30897010 | 25815384 | 33142480 | 19960046 | 31197174 | 25917984 | 29610020 | 27983774 | 28524996 | 31378688 | 28422292 | 32681928 | 27479004 | 34788084 | 22118196
633 | palmitoleate (16:1n7) | Lipid | Long chain fatty acid | 33447 | LC/MS Neg | 5477 | 253.3 | 373-49-9; | 445638 | C08362 | HMDB03229 | 15246941 | 6165059.5 | 5179978 | 5331005 | 15384333 | 7074375 | 5976878.5 | 10191319 | 24541798 | 18069642 | 22890606 | 19108874 | 28930846 | 31685208 | 27346884 | 18027976 | 14763574 | 18044372 | 25476914 | 19351784 | 15851993 | 15787979 | 15620984 | 18955044 | 22270886 | 14147770 | 15141891 | 16566234 | 10877088 | 16887824 | 16050908 | 14844034 | 18498530 | 16632048 | 16303306 | 14567229 | 17001886 | 15180899 | 22356910 | 13208155
803 | palmitoyl ethanolamide | Lipid | Endocannabinoid | 38165 | LC/MS Neg | 6416 | 298.4 |  | 4671 |  |  | 42981.8 | 17025.2 | 9221.2 | 18898.9 | 15195.9 | 18236 | 20650 | 24429.8 | 18294.6 | 18675 | 22846.3 | 21001.9 | 60386.3 | 17821.1 | 33429.1 | 25190.9 | 14775.4 | 21045 | 40214.8 | 16401.2 | 12441.4 | 15893.7 | 13073 | 14666.5 | 33554 | 17894.8 | 17836.3 | 16902.6 | 9755.4 | 20547.6 | 13009.4 | 19541.7 | 15333 | 15660.5 | 26587.5 | 14642.7 | 13223.5 | 20208.8 | 28509.8 | 13798.1
1004 | palmitoyl sphingomyelin | Lipid | Sphingolipid | 37506 | GC/MS | 2524 | 311.3 |  | 9939941 |  |  | 1541425.8 | 1248544.9 | 1656708 | 1581861.9 | 2040932 | 1317357.9 | 1622703.5 | 1905629.1 | 4836820.5 | 5079102.5 | 5424670 | 4559252 | 4497958 | 5678009 | 4440703 | 6240336.5 | 3923004 | 4039365 | 3832984.3 | 3908762.5 | 3821532.8 | 2927164 | 2714596.8 | 3143119.8 | 3645973.5 | 2615258.8 | 3070264.3 | 2820283.3 | 2844490 | 3547093 | 2220583.8 | 2168910.5 | 2537377.3 | 4351694.5 | 2372502 | 2278146.5 | 3000019.8 | 5960806 | 3106907 | 2417876.5
1243 | pantothenate | Cofactors and vitamins | Pantothenate and CoA metabolism | 1508 | LC/MS Pos | 2218 | 220.1 | 137-08-6; | 6613 | C00864 | HMDB00210 | 395647.4 | 374918.3 | 362192.1 | 345434.9 | 288806.5 | 369195 | 305461 | 340263.4 | 234670.9 | 233354.3 | 202673.1 | 265143.8 | 332697.3 | 233045.8 | 378146.5 | 281564 | 355297.8 | 336297.5 | 336464.8 | 332247.6 | 317215.7 | 275526 | 310698.3 | 292162.7 | 299466.7 | 358401 | 398938.6 | 348229.5 | 228244.7 | 260339.7 | 300532.8 | 350786.8 | 257001.2 | 232361.6 | 364251 | 331867.3 | 222228.5 | 240021.3 | 313331.7 | 250792.3
88 | p-cresol sulfate | Amino acid | Phenylalanine & tyrosine metabolism | 36103 | LC/MS Neg | 2896 | 187.1 | 3233-57-7; | 4615422 | C01468 |  | 1936.4 |  |  |  |  |  |  |  | 7891.2 | 5305.4 | 5383.9 | 2965.3 |  | 4780.6 | 4352.7 | 5001 | 5457.2 | 9061.6 | 4755.8 | 2614.2 | 3502.8 | 3355.2 | 5018.1 | 13247.2 | 8742.9 |  | 4742.5 | 5850.1 | 4984 | 4490.6 | 3699.9 | 4606.7 | 6620 | 5600 | 6751.6 | 3837.2 | 4723 | 5078.5 | 9883.9 | 7062.7
621 | pelargonate (9:0) | Lipid | Medium chain fatty acid | 12035 | LC/MS Neg | 4847 | 157.2 | 112-05-0; | 5461016 | C01601 | HMDB00847 | 9906.9 | 12923.1 | 13544 | 11059.5 | 16325.8 | 11603.2 | 13583.8 | 9378.9 | 17384.8 | 14041.9 | 12673.9 | 21930.4 | 14501.6 | 19145.6 | 17269 | 12122.2 | 16827.2 | 20069.4 | 16109.4 | 16444.2 | 13627.3 | 16774.4 | 19385.4 | 18467 | 16557.2 | 17694.2 | 14843.1 | 12778.5 | 13300.3 | 15302.7 | 11254.7 | 15912 | 11060 | 16339.7 | 18815.1 | 12527.7 | 13834.3 | 11820.7 | 18794 | 8308.5
631 | pentadecanoate (15:0) | Lipid | Long chain fatty acid | 1361 | LC/MS Neg | 5522 | 241.3 | 1002-84-2; | 13849 | C16537 | HMDB00826 | 563718 | 247059.7 | 153647.1 | 245597.1 | 458376.5 | 231406.3 | 210953 | 306859.6 | 732181.3 | 640617.3 | 887178.9 |  | 840359 | 1127383.4 | 1244886.1 | 751380.2 | 442695.9 | 588633.9 | 624959.8 | 498699.7 | 361459.3 | 477957.3 | 628710.2 | 589502 | 517753.4 | 590095.6 | 342051.2 | 543646.6 | 283750.1 | 488064.9 | 333727.7 | 459881 | 435876.6 | 470739.4 | 429513.4 | 489134.7 | 557366.8 | 486760.9 | 565157.6 | 366095.1
127 | phenylacetylglycine | Amino acid | Phenylalanine & tyrosine metabolism | 33945 | LC/MS Neg | 2377 | 192.1 | 500-98-1; | 68144 | C05598 | HMDB00821 | 3878.8 | 3977.8 | 3028.2 | 2752.5 | 2910.6 | 2694.1 | 3167.6 | 3450.1 | 3052.4 | 3451.6 |  | 2613.7 | 2323.2 | 3156.3 |  | 4886.7 | 3769.5 | 4328.9 |  | 2625.6 |  | 2794.5 | 3595.3 | 2580.9 | 3611.6 | 4627.8 | 3450.9 | 4604.1 | 3014.5 | 7358.3 |  | 4144.3 | 2782.9 | 3271.3 | 4873 | 4718.2 | 3865.5 | 3047.8 | 5186.6 | 5470.1
83 | phenylalanine | Amino acid | Phenylalanine & tyrosine metabolism | 64 | LC/MS Pos | 2056 | 166.1 | 63-91-2; | 69256656140 | [NAME] | HMDB00159 | 11655478 | 10270614 | 11725416 | 10950533 | 10897642 | 9962150 | 8453828 | 9900728 | 9253148 | 9331205 | 8453879 | 8966994 | 10517030 | 7350128 | 12439527 | 10319472 | 8074469.5 | 8223422 | 9484523 | 7782422.5 | 8915058 | 6290232.5 | 9063434 | 7563449.5 | 8318346 | 9977702 | 9681240 | 9541020 | 6733924.5 | 10392499 | 7487501 | 9011498 | 6213175 | 7340103.5 | 8808763 | 7715895 | 7417063 | 8014493 | 10082289 | 7324953.5
602 | phosphate | Energy | Oxidative phosphorylation | 11438 | GC/MS | 1307.7 | 298.9 | 7664-38-2 ; | 1061 | C00009 | HMDB01429 | 294844096 | 281639616 | 315054656 | 307237728 | 290099328 | 281034880 | 280046560 | 286829440 | 262811728 | 244445760 | 236575008 | 235042512 | 247217264 | 228816736 | 275733888 | 274708384 | 275218048 | 290560800 | 249097904 | 241383488 | 272338368 | 245072768 | 242120992 | 275087392 | 248085648 | 287633856 | 268207808 | 267509744 | 259401088 | 259982160 | 254327312 | 258965472 | 245635472 | 247204048 | 266992336 | 263666784 | 249411952 | 260215600 | 261070656 | 221440864
534 | phosphoenolpyruvate (PEP) | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 597 | GC/MS | 1595.4 | 369 | 10526-80-4; | 1005 | C00074 | HMDB00263 | 37110.3 | 69014 | 84143.2 | 64332.7 | 39985.7 | 28299.4 | 75982.6 | 54537.6 | 35828.5 | 33843.6 | 46720.8 | 27550 | 47821.8 | 19191.3 | 49880.9 | 44645.1 | 80682 | 114851.2 | 62223.5 | 62487.1 | 78421.6 | 95422.5 | 72662.6 | 82923.5 | 72733.4 | 168662.6 | 89385.1 | 85751.2 | 81756.7 | 54394.2 | 83594.8 | 93101 | 79349.7 | 92169.5 | 106926.5 | 134315.6 | 61875 | 97237.8 | 93743 | 79702
877 | phosphoethanolamine | Lipid | Glycerolipid metabolism | 12102 | GC/MS | 1577.3 | 299.1 | 1071-23-4; | 52323241015 | C00346 | HMDB00224 | 240745.7 | 331334.5 | 182093.3 | 109439.1 | 166731.3 | 260932.5 | 99830.2 | 205463.2 | 286010 | 441551.3 | 317476.2 | 822302.6 | 548962.2 | 315095 | 554821.3 | 588764.5 | 392525 | 114431.7 | 269362.6 | 544610.3 | 419781.8 | 193766.1 | 168194.3 | 149491.8 | 149353.8 | 332214.1 | 337977.8 | 238530.6 | 214555.5 | 190957.9 | 250543.5 | 278928.3 | 256858.3 | 270767.3 | 248919.6 | 226564.1 | 166294.8 | 116750.3 | 229340 | 78716.2
74 | pipecolate | Amino acid | Lysine metabolism | 1444 | LC/MS Pos | 1120 | 130.1 | 4043-87-2; | 849 | C00408 | HMDB00070 | 137979.8 | 136154.7 | 117738.4 | 126494.3 | 103462.9 | 156034.5 | 99720.2 | 102450.6 | 55472.4 | 53427.6 | 53668.8 | 61435.5 | 62769.7 | 45249.7 | 55118.8 | 53797.2 | 58020.2 | 64493.9 | 63782.6 | 57263.1 | 61687.7 | 50059.6 | 54115.5 | 60160.6 | 55988.7 | 66499.1 | 56073.2 | 67592.5 | 52684.6 | 56417.5 | 49472.7 | 55728.2 | 63829.9 | 79579.2 | 66992.9 | 74483.9 | 59908.4 | 54920.1 | 68148.9 | 54893.8
339 | pro-hydroxy-pro | Peptide | Dipeptide | 35127 | LC/MS Pos | 960 | 229.2 | 18684-24-7; | 11673055 |  | HMDB06695 | 15702.7 | 8492.2 | 22188.5 | 11461.5 | 20204.4 | 11667.6 | 22849.6 | 8826.2 | 25541.2 | 16003.8 | 13796.5 | 23795 | 13689.1 | 20007.6 | 19229.5 | 17863.7 | 12453.9 | 15963.5 | 20006 | 15948.8 | 10755.5 | 8778.2 | 20295.9 | 17797.7 | 15747.8 | 20361.3 | 17690 | 14196.7 | 10676.3 | 13640.8 | 9384.2 | 15472.2 | 15718.3 | 15463.4 | 13808.1 | 14067.1 | 11708.9 | 21936.4 | 14446.9 | 18200.4
246 | proline | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1898 | LC/MS Pos | 796 | 116.1 | 147-85-3; | 1457426971047 | C00148 | HMDB00162 | 2427191 | 2218919.5 | 1687975.5 | 1845702.9 | 2441026.3 | 2020318.9 | 1658309.9 | 2105777.8 | 1977288.9 | 2366876.3 | 1923524.4 | 2313025.5 | 2414188.3 | 2154975.8 | 2621599.5 | 2594875.5 | 2054105.9 | 1952433.6 | 2126720.8 | 1966676.6 | 2207326.5 | 1410027.8 | 2137278.5 | 1477103.9 | 1989482.3 | 2410699 | 2147425 | 2136687.5 | 1517433.8 | 2525487.3 | 1767934.4 | 2098405.3 | 1463886.1 | 1789612.8 | 2071515.1 | 1993341.8 | 1789025.3 | 2027215.8 | 2147582.3 | 1776419
809 | propionylcarnitine | Lipid | Fatty acid metabolism (also BCAA metabolism) | 32452 | LC/MS Pos | 1589 | 218.2 | 17298-37-2 ; | 107738 | C03017 | HMDB00824 | 125559.8 | 38110.8 | 105916.7 | 57951.2 | 72709.1 | 83768 | 171664.5 | 123857.5 | 33532.3 | 10304.1 | 36884 | 54219.9 | 26727.5 | 22616.9 | 34053.5 | 55177.1 | 63086.4 | 43806.1 | 28163.3 | 75521.5 | 45865.7 | 88326.5 | 47135.9 | 20836.5 | 54508.2 | 167670.2 | 75410.3 | 26819.9 | 91974.6 | 39918.9 | 66900.3 | 143390.5 | 71049.2 | 59643.4 | 96645.3 | 135744.8 | 50860.7 | 65911.7 | 49066.9 | 81296.3
1181 | pseudouridine | Nucleotide | Pyrimidine metabolism, uracil containing | 33442 | LC/MS Pos | 1180 | 245 | 1445-07-4; |  | C02067 | HMDB00767 | 9797.9 | 11286.6 | 7557 | 9675.2 | 9907 | 11598 | 6837.3 | 11595.1 | 7674.5 | 9789.3 | 7446.3 | 9180.6 | 10480.3 | 8762.1 | 15970.7 | 9548.7 | 13571 | 10174.9 | 15183.1 | 9403.6 | 15493.5 | 8399.5 | 15673.3 | 16111.5 | 13489.5 | 11492.4 | 8408.2 | 12190.7 | 6820.8 | 17152.1 | 13067.7 | 10212.4 | 6799.9 | 8017.9 | 14034.4 | 11395.9 | 15557.8 | 16004 | 9812.7 | 9357.4
267 | putrescine | Amino acid | Polyamine metabolism | 1408 | GC/MS | 1705.8 | 174 | 110-60-1; |  | C00134 | HMDB01414 |  |  |  |  |  |  |  |  | 203785 | 339563.6 | 171186.1 | 223256.8 | 319217.3 | 466862.8 | 94122.7 | 111323.8 | 93651.2 | 136363.1 | 229646.5 | 111739.6 | 152377.9 | 117010.4 | 56079.1 | 122076.5 | 115217.8 | 56555.8 | 68989.7 | 94243.6 | 68274.4 | 110401.5 | 91874.6 | 106997.5 | 114375 | 223179 |  | 102127.1 | 79317.2 | 191130.3 | 210570.7 | 87840.8
1282 | pyridoxate | Cofactors and vitamins | [NAME] metabolism | 31555 | LC/MS Neg | 2210 | 182.1 | 82-82-6 ; | 6723 | C00847 | HMDB00017 | 100231.9 | 106164.4 | 107458 | 70528.1 | 116134 | 143856.6 | 78906 | 126073.5 | 81906.7 | 35917.5 | 77789 | 166725.9 | 104771.8 | 34070.8 | 123351 | 88087.1 | 96033.8 | 48356 | 95901.4 | 124417.4 | 60974.8 | 83661.2 | 87613 | 39678.2 | 81544.2 | 140831.8 | 92126.6 | 53542.6 | 67920.8 | 64275.4 | 72705 | 202360.7 | 47036.1 | 39785.8 | 84135.4 | 122843.7 | 77532.8 | 68028.4 | 89566.6 | 103942.3
45 | pyroglutamine* | Amino acid | Glutamate metabolism | 32672 | LC/MS Pos | 764 | 129.2 |  | 134508 |  |  | 21960.3 | 18452.1 | 28790.9 | 31248.4 | 34702.9 | 26047.3 | 29204.2 | 40560.2 | 14767 | 18239.3 | 28495.3 | 14437.4 | 18305.2 | 17475 | 28601.4 | 21274.6 | 35784.7 | 20172.2 | 18319.2 | 18048.5 | 15782.5 | 27716.6 | 14537.3 | 13319.2 | 14386.4 | 18913.6 | 10991.4 |  | 11914.3 | 20514.4 | 9937.4 | 20549.5 |  | 15322.6 | 36746.5 | 14946.1 | 19508 | 13513.4 |  | 32135.7
535 | pyruvate | Carbohydrate | Glycolysis, gluconeogenesis, pyruvate metabolism | 599 | GC/MS | 1130.6 | 217 | 127-17-3; | 107735 | C00022 | HMDB00243 | 23084.4 | 44143.2 | 49635.7 | 33075.7 | 28280.4 | 46386.5 | 28157.7 | 35381.2 | 20094.7 |  | 18163.9 | 15788.4 |  |  | 21443.2 | 23178.4 | 15872.6 | 33113.9 | 28233.8 | 26757.5 | 29681.4 | 32602.5 | 18204.6 | 9390.9 |  | 26679.3 | 28410.4 |  | 33454.3 | 14568 |  | 15666.5 | 27241.5 | 20045.9 | 19813.2 | 30883.8 | 26757.5 | 36694.2 | 25319.6 | 22929.3
548 | ribitol | Carbohydrate | Nucleotide sugars, pentose metabolism | 15772 | GC/MS | 1692.4 | 217 | 488-81-3; |  | C00474 | HMDB00508 | 594538.1 | 764166.8 | 822033.1 | 769919.6 | 416264.8 | 981853.8 | 623824.3 | 744671.9 | 479382.1 | 341036.1 | 183530.2 | 384249.7 | 296438.1 | 200898.3 | 420065.1 | 462517 | 548097.6 | 570883 | 312831.7 | 364196.9 | 386213.6 | 325419 | 246683.5 | 325740.2 | 310346.8 | 462559.8 | 407080 | 395550.7 | 298278.1 | 290854.2 | 485146.7 | 521231.5 | 368499.8 | 201997.1 | 393025.5 | 394989.5 | 165468.9 | 197556.5 | 314864.5 | 209248.7
1260 | riboflavin ([NAME]) | Cofactors and vitamins | [NAME] metabolism | 1827 | LC/MS Pos | 3111 | 377.2 | 83-88-5; | 493570 | C00255 | HMDB00244 | 102017.7 | 110436 | 94468.2 | 115982.5 | 90553.7 | 138836.3 | 86920.6 | 104129.2 | 66577.6 | 65778.4 | 68373.7 | 100438.4 | 76410.7 | 49256.4 | 100696.5 | 108008.1 | 113419.9 | 96754.2 | 112818.7 | 102267.3 | 101006 | 86050.5 | 107229.5 | 72219.6 | 101568.9 | 172027.8 | 124655.1 | 71083.5 | 106710.3 | 85348.1 | 112717.6 | 141240.5 | 110088.6 | 62343 | 141157.9 | 136334.2 | 85676.1 | 70192.9 | 101136.8 | 107598.8
554 | ribose | Carbohydrate | Nucleotide sugars, pentose metabolism | 12080 | GC/MS | 1639.2 | 204 | 50-69-1; | 5311110 | C00121 | HMDB00283 | 4709142 | 5273203.5 | 6435597.5 | 4797582 | 3340096.8 | 4493727.5 | 4289483.5 | 3909139 | 2284258.5 | 2804497.8 | 1157816.1 | 1107554.3 | 1742218.3 | 1113270.3 | 2653209.3 | 1739663.4 | 1546433.9 | 2293845.3 | 1452541.1 | 1669225.9 | 2555414 | 1732638.9 | 1556829.4 | 1558464.9 | 1125609.9 | 2506000 | 2219676.3 | 2340610.5 | 3181270 | 2333480.8 | 2974087.5 | 2406894.5 | 2796840.8 | 1971473.5 | 1917642.8 | 2404003.8 | 2343067.8 | 1758491.3 | 2091064.5 | 1548663.5
557 | ribose 5-phosphate | Carbohydrate | Nucleotide sugars, pentose metabolism | 561 | GC/MS | 1928.4 | 315.1 | 18265-46-8;108321-05-7; | 447634 | C00117 | HMDB00618 |  | 66781.5 | 204989.4 | 74560 | 82193.5 | 47464.2 | 89606.4 | 52553.6 |  | 42866.5 | 45103.2 | 21917.4 |  | 63572.4 | 81887.4 | 21585.7 |  | 23775.4 |  |  | 43042.8 | 21612.3 |  | 26121 |  | 32081.1 | 97572.5 | 68753.5 |  | 68707.7 | 41068.2 |  | 33265.1 | 81494.7 |  | 39297.5 | 40488.3 | 47339.9 | 17186.1 | 15975.4
559 | ribulose | Carbohydrate | Nucleotide sugars, pentose metabolism | 35855 | GC/MS | 1662 | 306.1 | 488-84-6; | 79021 | C00309 | HMDB00621,HMDB03371 | 219204.7 | 196830.6 | 235961.7 | 240203.8 | 116103.3 | 214710.1 | 150631.4 | 146186.9 | 204099 | 276593.3 | 117565.1 | 106423.2 | 150319.1 | 148330.1 | 162563.3 | 112386.9 | 152201 | 160442.2 | 165504.2 | 154990.6 | 220193.8 | 170773 | 143778 | 151553.3 | 103791 | 154357.6 | 167976.6 | 221996.4 | 171161.6 | 179422.6 | 194894.3 | 141316.1 | 150996.5 | 168745.3 | 178116 | 175365 | 193969.5 | 167625.4 | 158483 | 130479.4
224 | S-adenosylhomocysteine (SAH) | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 15948 | LC/MS Neg | 1821 | 383.1 | 979-92-0; |  | C00021 | HMDB00939 | 21260.2 | 29784.2 | 30461.1 | 30136.9 | 26706.9 | 24326.7 | 25365.9 | 28605.9 | 17076.5 | 10116.4 | 15272.1 | 10634.5 | 11030.6 | 10886.7 | 22665.2 | 17015.9 | 24864.8 | 30206.3 | 19697.7 | 14699.7 | 16702 | 16087.7 | 21754.1 | 28285.4 | 21757.5 | 22088.6 | 19423.6 | 30126.1 | 20265.4 | 20036.8 | 20865.2 | 17734.6 | 15903.9 | 23111.9 | 27387.5 | 23561.6 | 20216.7 | 18126.7 | 22203.5 | 17161.7
551 | sedoheptulose-7-phosphate | Carbohydrate | Nucleotide sugars, pentose metabolism | 35649 | GC/MS | 2070 | 691.35 | 2646-35-7; | 616 | C05382 | HMDB01068 | 16177.5 |  | 38030.5 | 65628.8 | 13012 | 18951.2 | 25741.3 | 43084.9 | 25159.3 |  | 49865.5 |  | 26673 | 20583 | 45765.1 |  | 37234.4 | 40840.3 | 33943.1 |  | 16326.9 |  | 25896.5 | 35885.2 | 22814.8 | 41701.7 | 22452 | 17242.3 | 7845.2 | 6838.8 | 14708.6 |  | 11595.2 | 27057.6 | 34308.3 | 19844.1 | 24919.8 |  | 29284.1 | 23843
8 | serine | Amino acid | Glycine, serine and threonine metabolism | 1648 | GC/MS | 1389.1 | 204 | 56-45-1; | 59516857581 | C00065 | HMDB03406 | 25070378 | 21363656 | 22227078 | 23546142 | 24406482 | 20799852 | 19105510 | 21291960 | 16459141 | 16507718 | 14911690 | 17209194 | 16893850 | 14794969 | 22131106 | 22764228 | 18288860 | 16429731 | 15089477 | 17521908 | 19092668 | 12450857 | 13993088 | 15478423 | 14056570 | 21029398 | 16823062 | 16413701 | 12970288 | 17980360 | 15951735 | 18803344 | 12770885 | 13002588 | 17891708 | 14528753 | 13802999 | 15579444 | 18482290 | 12513372
286 | S-lactoylglutathione | Amino acid | Glutathione metabolism | 15731 | LC/MS Pos | 1683 | 380.1 | 54398-03-7; | 1083 | C03451 | HMDB01066 | 40441.8 | 34003.2 | 31756.8 | 14754.1 | 18195.1 | 23599.5 | 36223.1 | 27135.5 | 3982.4 |  | 8280.3 | 9811.5 |  |  | 3422 |  | 23046.3 | 22442.7 | 23028.4 | 20022.4 | 36924.3 | 31756.8 | 31357 | 19862.3 | 38155.3 | 44315.3 | 26576.4 | 47003 | 37985.2 | 52615.8 | 37598.6 | 38718.5 | 37813.1 | 28725.6 | 35275.9 | 41792.8 | 59733.7 | 36889.7 | 25351.2 | 34455.7
281 | S-methylglutathione | Amino acid | Glutathione metabolism | 33944 | LC/MS Pos | 1610 | 322.1 | 2922-56-7; | 3605667 | C11347 |  | 48201.4 | 74614.6 | 90317.9 | 55989 | 39500.8 | 62555.4 | 63323.9 | 41785.1 | 71442.2 | 116874.1 | 75786.2 | 83507.5 | 134431.1 | 84909.1 | 84773.3 | 76131.2 | 85405.5 | 100228.3 | 117396.8 | 78862.8 | 97954.9 | 80782.7 | 65900.2 | 88217.7 | 96542.6 | 81381.7 | 100606.7 | 94161.7 | 74791.9 | 96421.5 | 79188.1 | 82579.8 | 71510.9 | 106036 | 100424.6 | 74021.2 | 59500 | 91184 | 94257.8 | 73571.8
495 | sorbitol | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 15053 | GC/MS | 1843 | 319.1 | 6706-59-8; | 107428 | C00794 | [NAME] | 305156.3 | 251026.9 | 249481.8 | 136397.4 | 116987.7 | 215611.8 | 220781.3 | 297208.8 | 126288.1 | 106623.3 | 113975.4 | 84030.4 | 100094.6 | 62215.3 | 154025.4 | 136317.7 | 85818.7 | 120042.6 | 76338.6 | 80546.4 | 119004.5 | 77730 | 47549.5 | 74108.6 | 61215.2 | 60488.1 | 78802.9 | 161716.8 | 71866.2 | 85659.9 | 82568.6 | 62785.6 | 99179.3 | 133255.7 | 88763.8 | 102283.2 | 86914.4 | 54772.8 | 84500.1 | 47417.5
270 | spermidine | Amino acid | Polyamine metabolism | 485 | LC/MS Pos | 533 | 146.2 | 124-20-9; | 1102 | C00315 | HMDB01257 | 50374.7 | 57122 | 67946.7 | 69190.1 | 49768 | 78172.7 | 58635.9 | 45288.2 | 75161.7 | 76362.3 | 77308.9 | 57286.7 | 110778 | 87603.7 | 62341.7 | 62420.3 | 65148.2 | 63493 | 102071 | 66336.7 | 57818.6 | 62340.4 | 52887.9 | 59758.8 | 62419 | 44780 | 71489.5 | 65714.4 | 66741.1 | 62102.3 | 61654 | 62090.1 | 47103.9 | 78534.2 | 57310.4 | 54988 | 46541.4 | 62507.1 | 80403.1 | 50561.6
993 | sphinganine | Lipid | Sphingolipid | 17769 | LC/MS Pos | 5175 | 302.3 | 3102-56-5; | 3126 | C00836 | HMDB00269 |  | 35732.3 |  | 49326.8 |  | 48344.1 |  | 28273.9 | 31445.2 | 121700.7 | 176805.5 | 64331.5 | 100170.4 | 16176.3 | 110345 | 105863.8 | 49481.3 | 37909.5 | 102387.6 | 63000.3 | 11972.8 | 67037.1 | 22250.9 | 58780.3 | 23653.6 | 50006 | 82592.5 | 48931.5 | 54993.3 | 78948.9 | 17036.7 | 54117.4 |  | 73276 | 52223.2 | 33151.2 |  | 93528 | 73830.9 | 53099.1
995 | sphingosine | Lipid | Sphingolipid | 17747 | LC/MS Pos | 5197 | 300.2 | 123-78-4; | 5353955 | C00319 | HMDB00252 | 14706.4 | 211494 | 20302.1 | 252815.5 | 25067.4 | 245427.5 | 24309.1 | 66543 | 242564.7 | 585521.8 | 1531337.8 | 361686.1 | 861208.6 | 19941.7 | 856212.6 | 403235.5 | 316965.8 | 137362.4 | 740609.9 | 265895 | 109063.5 | 183949.7 | 175679 | 206749.6 | 171370.8 | 202435 | 501558.5 | 148272 | 307278.6 | 334402.3 | 62084.5 | 142785.6 | 23915.3 | 320056.1 | 268654.3 | 147214.6 | 28157.8 | 378525.1 | 558112.9 | 162197.4
1019 | squalene | Lipid | Sterol/Steroid | 1518 | GC/MS | 2205 | 69 | 111-02-4; | 638072 | C00751 | HMDB00256 | 213495.3 | 168175.7 | 193494.9 | 160370.6 | 162740.6 | 186291.8 | 200636.1 | 103061.1 | 376994.7 | 292808.8 | 414155.9 | 465708.2 | 274424.6 | 271143 | 331038.6 | 413682 | 235375 | 215974.4 | 167550 | 212792.1 | 195419.5 | 165312.8 | 151326.6 | 132013 | 198351.5 | 173218.5 | 150533.3 | 183925.2 | 144852.6 | 222746.6 | 166498.7 | 131006.2 | 131608.2 | 180463.1 | 168085.8 | 150972.2 | 169106 | 190496.7 | 176722 | 186797
1584 | stachydrine | Xenobiotics | Food component/Plant | 34384 | LC/MS Pos | 860 | 144.1 | 4136-37-2; | 115244 | C10172 | HMDB04827 | 51710.7 | 63120.9 | 87483.9 | 102029.7 | 60558 |  | 65683.9 | 6412.8
637 | stearate (18:0) | Lipid | Long chain fatty acid | 1358 | LC/MS Neg | 5886 | 283.4 | 57-11-4; | 5281 | C01530 | HMDB00827 | 13364136 | 7289296 | 4727601 | 6755386 | 7377380.5 | 7151265 | 5256023 | 7732556 | 6787409.5 | 7930132.5 | 6022758 | 7419758.5 | 11206206 | 9872543 | 10962555 | 8547476 | 4855942 | 7369598 | 10581607 | 6984933 | 7046108.5 | 6193401 | 6569547 | 7324947.5 | 9057304 | 7712869.5 | 7762999 | 8651975 | 4317956 | 8278595.5 | 6978478.5 | 6956729.5 | 8940051 | 6466296.5 | 7637410 | 6927577.5 | 7236863 | 6927565 | 8578331 | 6358053.5
646 | stearidonate (18:4n3) | Lipid | Long chain fatty acid | 33969 | LC/MS Neg | 5381 | 275.3 | 111174-40-4 ; | 5312508 | C16300 | HMDB06547 | 2088422.4 | 347508.7 | 247823.1 | 682700.6 | 1873161.9 | 465380 | 626393.9 | 1449471.8 | 113014.2 | 91704 | 138163.8 | 161753.3 | 146255.1 | 140872.6 | 400396.1 | 114688 | 537010 | 844507 | 744705.8 | 565072.7 | 246177.3 | 449019.2 | 764202.9 | 764929.6 | 521307.4 | 585027.1 | 204703.2 | 437186.3 | 177251.3 | 337904.1 | 144179.9 | 408994.1 | 198866.7 | 341384.8 | 699628.9 | 622288.4 | 485809.4 | 506130.1 | 784822.4 | 373171.3
590 | succinate | Energy | Krebs cycle | 1437 | LC/MS Neg | 618 | 117.1 | 110-15-6; | 1110 | C00042 | HMDB00254 | 8778.5 | 8536.8 | 7625.3 | 7384.3 | 7881.1 | 8353.3 | 8509.7 | 7715.6 | 8405.4 | 6624.3 | 6920 | 15519.3 | 8290.6 | 10499.5 | 8874 | 7949 | 8846.1 | 8252.1 | 10208.1 | 8762.3 | 8222 | 5982.2 | 9186.4 | 14428.3 | 8081.6 | 11403.8 | 9842.4 | 15935.3 | 8680.8 | 12177.5 | 8563.9 | 10571.3 | 6910.6 | 5818.1 | 8436.5 |  | 8841.1 | 8213.5 | 8575.5 | 9023.9
592 | succinyl CoA | Energy | Krebs cycle | 36857 | LC/MS Neg | 1800 | 866.1 | 108347-97-3; | 1111 | C00091 | HMDB01022 | 5309.4 | 3028.6 | 11841.2 | 2726.1 | 5229.5 | 1838 | 11560.7 | 3374 | 3057.6 | 1526.8 | 5515.7 | 2242.1 | 2304.6 | 3143.7 | 4080.4 | 3361.2 | 2631.5 | 5444.8 | 1132 | 2190.8 | 2438.9 | 1843.6 | 2620.9 | 4642.4 | 4079.7 | 1644.2 | 2037.8 | 3929.7 | 2446.3 | 2526.2 | 2252.7 | 1310.1 | 2571 | 3081.6 | 5508 | 2036.1 | 2016.1 | 3719.5 | 2613.8 | 1807.2
591 | succinylcarnitine | Energy | Krebs cycle | 37058 | LC/MS Pos | 1401 | 262.1 |  |  |  |  | 9037.9 | 7519.6 | 13948 | 3610.6 | 5723.7 | 6739.1 | 7286 | 6477.6 | 14956.3 | 18287.8 | 19395.2 | 21360.6 | 25354.1 | 15902 | 22988.6 | 12227.4 | 18762.6 | 24670.4 | 32264.5 | 25403.3 | 38353.8 | 25125.9 | 26498 | 34144 | 19144.8 | 23618.6 | 30476.3 | 35954 | 20171.7 | 26953 | 29253.9 | 26445.4 | 24387.7 | 29976.4 | 33030.8 | 34993.5 | 26451.4 | 21941.2 | 22571.2 | 14427.9
500 | tagatose | Carbohydrate | Fructose, mannose, galactose, starch, and sucrose metabolism | 35864 | GC/MS | 1770 | 217.1 |  | 92092 | C00795 | HMDB03418 | 701261.9 | 346705.8 | 226787.8 | 243119.6 | 321610.8 | 214290.8 | 531957.6 | 378518.4 | 534639.1 | 521150 | 314651.6 | 460650.7 | 394557.9 | 1219454.5 | 308570.3 | 582739.3 | 516200.5 | 465245.2 | 466274.3 | 619996.9 | 566146.1 | 304763.6 | 123681.2 | 379969.3 | 211153 | 183492.9 | 501165 | 459862.4 | 305750.4 | 267363.4 | 363929.8 | 403452.2 | 344865.2 | 326259.1 | 514091.3 | 430526 | 445440.7 | 343636.2 | 354347.3 | 306072
222 | taurine | Amino acid | Cysteine, methionine, SAM, taurine metabolism | 32975 | LC/MS Pos | 687 | 126.1 | 107-35-7; | 11234068592 | C00245 | HMDB00251 | 277285 | 266818.3 | 238899.3 | 264033.7 | 195998.6 | 272871.3 | 214848.1 | 228704.5 | 343833.8 | 320668.8 | 332026.3 | 330291.2 | 308132.9 | 342478.4 | 225941.4 | 247224.5 | 292928.2 | 389477.5 | 344596.1 | 337483.8 | 329974.2 | 346845.9 | 340624.3 | 384288.3 | 377721.5 | 246583.9 | 286480.7 | 344719.3 | 382065.5 | 326635.6 | 330184.7 | 329867.7 | 353723.1 | 413432.6 | 288602.8 | 368916.2 | 391196 | 365588.8 | 397329.9 | 316071.3
843 | taurochenodeoxycholate | Lipid | Bile acid metabolism | 18494 | LC/MS Neg | 5218 | 498.3 | 6009-98-9; | 387316 | C05465 | HMDB00951 | 56265.6 | 19671.5 | 48451.6 | 49813.3 | 117043.3 | 32071.5 | 62059.3 | 55473.2 | 18604.1 | 113553.4 | 96134.5 | 128351.7 | 209148.4 | 72989.6 | 132491 | 54647.9 | 27086.5 | 134160.8 | 95795.5 | 57096.4 | 71667.9 | 55796.7 | 64607.3 | 151305.7 | 38159.1 | 27835.4 | 37224.4 | 60782.4 | 50559.6 | 130421.3 | 40157.5 | 33011.4 | 43143 | 96180.8 | 78580.6 | 65884.1 | 148183.9 | 86448.7 | 268927.4 | 77065.2
841 | taurocholate | Lipid | Bile acid metabolism | 18497 | LC/MS Neg | 5122 | 514.3 | 145-42-6; |  | C05122 | HMDB00036 | 1734645.8 | 816780.8 | 1057080.9 | 2117118.3 | 2880071 | 945069.5 | 1236785.5 | 2189719.8 | 381670.7 | 1238970.8 | 1196528.6 | 2261829.3 | 1789326.5 | 1103017.6 | 1406154.6 | 1006923.9 | 597359.8 | 1380123.9 | 951712.7 | 800918.3 | 740919.4 | 744847.6 | 593211.6 | 2012147 | 513110.7 | 846151.6 | 850007.8 | 1001869.6 | 784546.9 | 1272713.4 | 645836 | 638398.2 | 335907.5 | 627064.1 | 1093638.1 | 1207002.1 | 1668876.5 | 727903 | 2555619.8 | 929252.1
848 | taurodeoxycholate | Lipid | Bile acid metabolism | 12261 | LC/MS Neg | 5243 | 498.3 | 207737-97-1; | 2733768 | C05463 | HMDB00896 | 393444.2 | 101021.6 | 126568.9 | 161593.3 | 645823.8 | 59141.4 | 158577.7 | 258508.8 | 77111.7 | 107702.3 | 209770.7 | 185449.3 | 274713.9 | 189576.2 | 434877.5 | 158356.8 | 123065.1 | 214227.6 | 285679 | 152968.1 | 106370.6 | 151707.2 | 181596.8 | 326247.3 | 163511.9 | 187333.6 | 189511.6 | 192917.2 | 130232 | 219434.2 | 111163.8 | 182490.5 | 89177.4 | 178310.6 | 247662.2 | 219533.6 | 179204.3 | 83854.8 | 326046 | 129812
872 | tauroursodeoxycholate | Lipid | Bile acid metabolism | 39378 | LC/MS Neg | 5002.6 | 498.4 | 14605-22-2; |  |  | HMDB00874 | 20951.9 | 5515.6 | 14504.1 | 15925 | 31593 | 7746.3 | 16235.2 | 16178.7 | 3954.6 | 25488.3 | 26197.7 | 23244.5 | 67555.1 | 17985.4 | 41364.5 | 14123.7 | 9586.3 | 25193.5 | 14575 | 7343.4 | 13952.8 | 8103.3 | 22602.9 | 36221.1 | 7246 | 15219.4 | 7623.9 | 25501.6 | 9335.2 | 29993.5 | 7311.6 | 4033.7 | 7617.2 | 11786.9 | 20029.3 | 12781.3 | 32232.2 | 15590.9 | 51256.6 | 12230.5
724 | tetradecanedioate | Lipid | Fatty acid, dicarboxylate | 35669 | LC/MS Neg | 3970 | 257.2 | 821-38-5; | 13185 |  | HMDB00872 | 5978.8 | 3843.1 | 2849.5 | 3084.5 | 5218.6 | 3007.8 | 3613.6 | 5183.4 | 3095.3 | 2528.6 | 3834.5 | 3401.9 | 3114 | 3809.5 | 5372.5 | 4051.2 | 4668.2 | 6465.4 | 2958.1 | 2969.3 | 2021.5 | 3532 | 3996.9 | 4722.2 | 4191 | 13359.3 | 5329.8 | 4631.3 | 4417.9 | 5343.2 | 3372.4 | 7148.2 | 2530.5 | 2092.3 | 7301.6 | 5498.9 | 2603.4 | 3988.3 | 4101.8 | 3749.7
1262 | thiamin (Vitamin B1) | Cofactors and vitamins | Thiamine metabolism | 5341 | LC/MS Pos | 740 | 265.1 | 59-43-8; |  |  |  | 82676.3 | 77768.3 | 71671 | 58382.9 | 70433.4 | 68247.1 | 75908.6 | 72394.7 | 44028.2 | 31507.5 | 46986.1 | 49687.6 | 40439.2 | 24454.8 | 62990.9 | 41138 | 47671.2 | 47435 | 47322.4 | 45423 | 49058.7 | 38330.7 | 49024 | 43839.5 | 47389.3 | 59011.3 | 44575.8 | 54326.9 | 48503.9 | 48601.6 | 43184 | 57490.8 | 37926.4 | 33863.8 | 58996.6 | 47573.6 | 46045.2 | 41740.6 | 49551.5 | 50721.6
1199 | threonate | Cofactors and vitamins | Ascorbate and aldarate metabolism | 27738 | GC/MS | 1560.7 | 292.1 | 70753-61-6; | 151152 | C01620 | HMDB00943 | 100348.6 | 82816.4 | 78619.7 | 61003 | 98180.7 | 64001.6 | 100236.5 | 114777.4 | 87576.3 | 64169.2 | 111299.4 | 94021.1 | 80211.7 | 95986.9 | 93099.6 | 157286.2 | 119322.1 | 131166.7 | 161821.2 | 109511.8 | 170023.3 | 222385.7 | 129829 | 181347.3 | 79268.8 | 90765.8 | 126622 | 113391.2 | 216000.7 | 141587.2 | 132557.6 | 152259.4 | 157362.1 | 133485.1 | 131608.4 | 200104.7 | 186004.1 | 132892.5 | 133051.3 | 140550.7
17 | threonine | Amino acid | Glycine, serine and threonine metabolism | 1284 | LC/MS Pos | 713 | 120.1 | 72-19-5; | 69710196288 | C00188 | HMDB00167 | 859598.9 | 834787.2 | 770697.3 | 883732.1 | 995213.5 | 859344.6 | 757217.6 | 812608.3 | 698108.8 | 686587.2 | 750682.8 | 764111.3 | 777123.9 | 608996.6 | 940780.4 | 922698.9 | 704156.9 | 693326.2 | 696629.5 | 701412.1 | 662375.8 | 478292.5 | 709194.9 | 665807.7 | 677539.1 | 878620.7 | 663194.3 | 643411.1 | 544662.5 | 749454.1 | 536094.1 | 744470.2 | 431241.4 | 496624.5 | 674800.1 | 583848.1 | 540016.8 | 654155.8 | 689787.8 | 578843.1
1173 | thymidine | Nucleotide | Pyrimidine metabolism, thymine containing | 39539 | LC/MS Neg | 1935 | 284.8 | 50-89-5; | 5789 | C00214 | HMDB00273 | 5301.8 | 9204 | 7244.4 | 8635 | 5485.1 | 13946.7 | 8440.5 | 7407 | 9421.5 | 9749.6 | 10562.7 | 14566.6 | 11648.6 | 4843.8 | 9830 | 10319.3 | 6724.9 | 5082.4 | 9913.4 | 8502.9 | 7313.9 | 5521.5 | 5461.3 | 5492.6 | 5303.1 | 7684.3 | 6718.6 | 3626 | 3982.1 | 5188.1 | 4090.3 | 6999.5 | 5542.1 | 4092.3 | 4887.5 | 5379.4 | 3596.1 | 3890.3 | 5802.4 | 3923.4
207 | [NAME] | Amino acid | [NAME], leucine and isoleucine metabolism | 35428 | LC/MS Pos | 2317 | 244.1 | 64191-86-2; |  |  | HMDB02366 | 17898.6 | 19533.9 | 31378.4 | 20016.3 | 17528.9 | 26405.5 | 31971.3 | 23460.8 | 17705.3 | 11443.1 | 24348.6 | 40671.1 | 33719.4 | 13276.7 | 20739 | 29437.7 | 28337.7 | 19181 | 32514.4 | 50447.4 | 31277.1 | 51615.6 | 15920.5 | 13809.6 | 27238 | 37754.4 | 52524.9 | 14978.3 | 30819.3 | 28052.8 | 18728.1 | 71864.1 | 39958 | 27523 | 49737.8 | 39819.5 | 14229.5 | 42597 | 24013.9 | 32606.7
252 | trans-4-hydroxyproline | Amino acid | Urea cycle; arginine-, proline-, metabolism | 32306 | LC/MS Pos | 705 | 132.1 | 51-35-4; | 58106971053 | C01157 | HMDB00725 | 12323.1 | 24584.7 | 13624.7 |  |  | 19955.6 | 20269.8 | 13400 | 8673.6 |  | 8548.9 | 18018.9 | 10694.1 |  | 12417 | 8827.5 |  | 6422.9 | 5171.5 | 10520.2 | 7921.3 | 16372.9 | 12020.4 | 10832.6 | 11689.2 | 11703 | 10944 | 8435.1 | 11117.3 | 12997.5 | 12933.7 | 8937.6 | 11888 | 7777.4 | 9020.5 | 11403.3 | 12254.8 | 11530.6 | 8408.4 | 3639.9
145 | tryptophan | Amino acid | Tryptophan metabolism | 54 | LC/MS Pos | 2445 | 205.1 | 73-22-3; | 69235166305 | C00078 | HMDB00929 | 2210567.8 | 1964746.3 | 1807100 | 2082801.9 | 1990803.6 | 1947918.6 | 1720392.5 | 1807875.5 | 1391396.3 | 1966443.1 | 1547981.6 | 1832210 | 2118561.5 | 1463733.9 | 2353431 | 2054843 | 1588102.9 | 1609330.3 | 1930245.8 | 1633992.5 | 1692120 | 1322367.4 | 1559808.5 | 1368956.6 | 1468806.6 | 1870724 | 1965001.6 | 1661904 | 1099607.3 | 1850632.6 | 1394606.4 | 1722708.9 | 1162750.5 | 1342293.6 | 1692492.9 | 1449099.6 | 1237176.4 | 1541379.5 | 1741797.3 | 1428743.4
99 | tyrosine | Amino acid | Phenylalanine & tyrosine metabolism | 1299 | LC/MS Pos | 1516 | 182.1 | 60-18-4; | 60576942100 | C00082 | HMDB00158 | 3822352 | 2656770 | 2782290.3 | 3615085.8 | 4072280.3 | 2169431 | 2956974.5 | 2931471.5 | 2717263.8 | 3400534 | 2947802.8 | 3411809.5 | 3513144.5 | 2726272 | 4422196.5 | 3982803 | 3193859.3 | 3108476.8 | 3310960 | 2992243 | 2940475 | 2162878 | 3023359.8 | 2958710.8 | 2817122.5 | 3789236.3 | 3152235.3 | 3614908.8 | 2056499.6 | 3955345.3 | 2542113.8 | 2991967 | 1953735.8 | 2692839.3 | 3607697.5 | 2357502.8 | 2330818.5 | 2988367 | 3206517.5 | 2576885.3
576 | UDP-galactose | Carbohydrate | Nucleotide sugars | 15860 | GC/MS | 1973 | 243.1 | 2956-16-3;91183-98-1; | 18068 | C00052 | HMDB000302 | 100866 |  | 128154.5 | 123306.3 | 175754.9 |  | 186739 | 146790.6 | 165276.4 | 180757.9 | 112215.4 | 135337.6 | 163660 | 123609.1 | 122532.3 | 104535 | 112318.4 | 107382.3 | 118805.6 | 82069.3 | 117942.5 | 173283.2 | 129582.8 | 149368.6 | 130661 | 101899.5 | 73477.8 | 125165.8 | 80547.1 | 169826.1 | 104327.5 | 100207.4 | 68829 | 146784.7 | 137361.4 | 86301.3 | 184129.2 | 107706.5 | 124383.1 | 99559.6
1178 | uracil | Nucleotide | Pyrimidine metabolism, uracil containing | 605 | GC/MS | 1370.4 | 241 | 66-22-8; | 1174 | C00106 | HMDB00300 | 3322012.3 | 3437398.3 | 2916615.8 | 3457234 | 2550598.5 | 3478994.8 | 2258194.5 | 2766968.8 | 3122298.5 | 2008988 | 2731008.5 | 3344965.5 | 3278929.8 | 2009712.9 | 3530664.5 | 3665808 | 4010197.5 | 3410572.3 | 3545041.8 | 3255976.8 | 4260297.5 | 3607924.5 | 2479633.3 | 2863535.5 | 2762921.8 | 3704939.5 | 3962855.3 | 2546637.8 | 3187589 | 2390654.5 | 4425057 | 3996594.8 | 4082245.5 | 2718158.3 | 4699502 | 3926972 | 3178569.5 | 2935515 | 4369084.5 | 3160224.8
1149 | urate | Nucleotide | Purine metabolism, urate metabolism | 1604 | GC/MS | 1928 | 441.2 | 69-93-2;120K5305; |  | C00366 | HMDB00289 | 36607.2 | 55982.7 | 21050 | 30531.2 | 17676 | 26616 | 26490 | 11149.7 | 15055.5 | 19046.1 | 16780.4 | 64089 | 27376.8 |  | 19032.1 | 32051.6 | 29358.6 |  | 29540.8 |  | 14294.2 |  | 9372.7 | 6044.3 | 15616 |  | 42282.7 |  |  |  | 20966.1 | 27962.1 | 13901.4 | 11819.2 | 11219.3 | 10833.2 |  | 7184.7 | 19060.1 | 15116.5
245 | urea | Amino acid | Urea cycle; arginine-, proline-, metabolism | 1670 | GC/MS | 1223.9 | 171 | 57-13-6; | 117616150869 | C00086 | HMDB00294 | 10261226 | 18331180 | 7986015.5 | 14032224 | 8957608 | 17013506 | 7005696 | 15420295 | 5601439.5 | 6674052.5 | 5062059.5 | 7340689.5 | 5927075.5 | 3613975.3 | 6482356 | 9901081 | 7082058 | 8059128 | 6887795.5 | 8211702.5 | 9490625 | 3526436 | 6152872 | 6854855 | 5456197 | 10133697 | 7919559 | 6520323.5 | 5957815.5 | 7038635 | 8294367 | 6479750.5 | 8107492.5 | 5181318.5 | 6857993 | 5018219.5 | 5893359 | 5562659.5 | 7506836.5 | 6513310.5
1180 | uridine | Nucleotide | Pyrimidine metabolism, uracil containing | 606 | LC/MS Neg | 1467 | 243.1 | 58-96-8; | 6029 | C00299 | HMDB00296 | 333432.5 | 374730 | 325769 | 350469.1 | 385359.5 | 380972 | 434656.7 | 372225.8 | 312421.6 | 256619.3 | 221946.7 | 241005.5 | 293096.5 | 209874.5 | 302045.8 | 263445.9 | 260088.4 | 277457.2 | 300004.8 | 268028.6 | 189183.1 | 230419.3 | 265868.5 | 281737.4 | 319221.7 | 358729.2 | 241012.3 | 317020 | 269808.2 | 292820.1 | 236500.4 | 291282.1 | 165853.5 | 235572.1 | 221435 | 281233.6 | 240875 | 269154.8 | 288882.6 | 242263
814 | valerylglycine | Lipid | Fatty acid metabolism | 36768 | LC/MS Pos | 2824 | 160.1 | 24003-66-5; | 4737557 |  | HMDB00927 | 50119.8 | 22395.2 | 23987.2 | 21683.9 | 20072.2 | 26172.8 | 27514.5 | 31317 | 18196.8 | 22650.2 | 18383.8 | 24034.4 | 16053.5 | 21411.4 | 11680.9 | 13772.2 | 31850 | 20285.4 | 27381.2 | 19167.8 | 17208.5 | 18988 | 28121 | 9323.4 | 24545.3 | 38121.2 | 18735 | 22250.1 | 23100.8 | 27988.1 | 20597.2 | 17452.3 | 32012.5 | 26859.7 | 21382.6 | 28893.9 | 22551.5 | 17691.5 | 17031.5 | 19283.5
190 | [NAME] | Amino acid | [NAME], leucine and isoleucine metabolism | 1649 | LC/MS Pos | 1040 | 118.1 | 72-18-4; | 69710186287 | C00183 | HMDB00883 | 7211732 | 6094945.5 | 6023673 | 7158766 | 6796133.5 | 6046290.5 | 5602191.5 | 6941011.5 | 4451141 | 5774185.5 | 4547966 | 5480349 | 5889727 | 4970119 | 7144019 | 6815667.5 | 5873653 | 5631213 | 5716383 | 5124695 | 5451034.5 | 4375844.5 | 5744423 | 4868384 | 5058037 | 6874087 | 5753818 | 5787589 | 3579116 | 6284899.5 | 4502883 | 5687362.5 | 3661618.5 | 4699666.5 | 5854109.5 | 5007525.5 | 4266805.5 | 5304491 | 5268630.5 | 5141800
1095 | xanthine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 3147 | LC/MS Pos | 1430 | 153.1 | 69-89-6; | 1188 | C00385 | HMDB00292 | 1934121.8 | 1628639.4 | 1487755.8 | 1821926.5 | 1861230 | 1710972.5 | 1767651.3 | 1747945.1 | 1658906.8 | 1597237.9 | 1540866.5 | 1862076.9 | 1630738.3 | 1578913.3 | 1852686.1 | 1817090.8 | 1847899.6 | 1869983.4 | 1730366.1 | 1761581.9 | 1698460.6 | 1646804.4 | 1797146 | 1787991.1 | 1916768.5 | 1921665 | 1888351 | 1750072 | 1673829.4 | 1617943.1 | 1712973.8 | 1957548.4 | 1725543 | 1665579.5 | 1999926.5 | 1818569 | 1719630.5 | 1708426.8 | 1914152.6 | 1602287.9
1096 | xanthosine | Nucleotide | Purine metabolism, (hypo)xanthine/inosine containing | 15136 | LC/MS Pos | 1785 | 285 | 146-80-5; | 64959 | C01762 | HMDB00299 | 278814.6 | 262234.8 | 196213.8 | 152704 | 108085.4 | 192932.4 | 183548.4 | 199396.2 | 74867.9 | 60460.9 | 73109.6 | 64159.8 | 69121 | 56313.1 | 76696.9 | 90574.6 | 88809 | 85066.4 | 70223.4 | 72803.8 | 75041.9 | 69553.4 | 78669.9 | 56070.8 | 65122.6 | 119992.9 | 100294.2 | 99628.2 | 62745.2 | 68835.1 | 66498.8 | 78450 | 63562.1 | 69643.3 | 74693 | 105591.8 | 81863.6 | 55654.9 | 79315.3 | 73288.8
565 | xylitol | Carbohydrate | Nucleotide sugars, pentose metabolism | 4966 | GC/MS | 1677.6 | 307.2 | 87-99-0; | 6912 | C00379 | HMDB00568 | 151960.6 | 133581.7 | 157570.1 | 101645.8 | 79355.8 | 78868.5 | 143178.6 | 174443.2 | 83943.5 | 36945 | 71977.8 | 80948.3 | 93676.4 | 72833 | 92376.5 | 120928.9 | 136412.7 | 104162.7 | 81879.7 | 70178 | 138571.5 | 59347.6 | 100441 | 128043.4 | 107552.9 | 114104 | 87514.8 | 105392.3 | 108813.6 | 183683.1 | 110183.8 | 79767.6 | 96528.2 | 64591.9 | 105367.5 | 200196.6 | 144102 | 127422.9 | 90954.4 | 63834.6
570 | xylonate | Carbohydrate | Nucleotide sugars, pentose metabolism | 35638 | GC/MS | 1722 | 292 | 73686-31-7; | 6602431 | C00502,C05411 |  | 748240 | 505581.7 | 702882 | 547838.9 | 385912.5 | 500833.5 | 467633.7 | 520252.4 | 237570.2 | 244391.6 | 256654.7 | 346646.4 | 189062.3 | 125196.5 | 209900.3 | 283582.7 | 522402 | 480007.5 | 604311.7 | 711693.1 | 1035596.1 | 749836.6 | 311276.2 | 380536.1 | 537875.3 | 582719.5 | 497905.6 | 454246.4 | 1075735.1 | 623427.4 | 906849.7 | 979239.8 | 1165349.6 | 636802.8 | 588965.9 | 1011108.3 | 800447.3 | 637036.3 | 530216.1 | 878659.1
 | X - 03094 |  |  | 12774 | GC/MS | 1978.7 | 299 |  |  |  |  | 4020344 | 4231473.5 | 4757110 | 4459438 | 4182993.5 | 3128464.8 | 3986740.3 | 4390417.5 | 3415679.3 | 3011871.3 | 3109005.5 | 3344889.3 | 2826136.3 | 2385261.5 | 3648549.8 | 3769002 | 4350156.5 | 3970394.8 | 3254317 | 3487916 | 3683449.5 | 3443962 | 3706932 | 4087675.5 | 3190599 | 4339628.5 | 3877312.3 | 3787887.8 | 3460329 | 3490448.5 | 3631153.8 | 3724310.3 | 3127283.3 | 3521278 | 3458368.5 | 3990657.3 | 3741629.5 | 3555393.3 | 3041270.3 | 3384073.3
 | X - 03998 |  |  | 16028 | GC/MS | 1252 | 171 |  |  |  |  | 939889.9 |  | 1037622.3 | 829188.8 | 845134.8 | 936326.3 | 911286.2 | 838213.2 | 739651.1 | 453505.1 | 666709.2 | 616121.5 | 781300.3 | 730205.6 | 915269.3 | 730399.8 | 807993.3 | 1244862 | 752387.7 | 1136891.9 | 887060.8 | 827836.3 | 906821.8 | 830226.1 | 699688.3 | 1121511.4 | 930905 | 1045191.6 | 750728.5 | 968390.6 | 954796.6 | 625847.1 | 815317.5 | 1555206.6 | 768659.4 | 1026818.8 | 884405.8 | 549834.6 | 778604.9 | 638847.8
 | X - 04051 |  |  | 16116 | GC/MS | 1968.7 | 357.1 |  |  |  |  | 92499.2 | 28380.6 | 130927.4 | 47833.6 | 80197.9 | 62893.8 | 100990.6 | 52170.2 | 247267.5 | 279584.2 | 254686.6 | 172825.1 | 524717.7 | 335808.4 | 174662.1 | 175552.1 | 160917.1 | 175125.5 | 470052.7 | 180817 | 398349.2 | 225011.4 | 119837.6 | 223474.4 | 216091 | 123264.2 | 162187.1 | 164024.1 | 72646.4 | 298874.2 | 198569.5 | 92959.5 | 260878.9 | 290442.1 | 94985.2 | 57262.9 | 90703.5 | 132190.8 | 255183.6 | 96497.3
 | X - 04077 |  |  | 16135 | GC/MS | 2266.5 | 227 |  |  |  |  |  | 394062.4 | 349052.4 | 118703 | 1803792.1 | 160970 | 1171910.3 | 541577.7 | 457732.6 | 559449 | 432797.1 | 459796 |  | 939749.5 | 401087.8 | 663460.6 | 631523.4 |  |  | 414425 |  | 732480.1 | 568257.1 | 749971.4 | 1062749.8 | 449222 |  | 1569419 | 487061.8 | 990805.8 |  | 369336.3 |  | 558180.8 |  | 513741.3 | 447469.6 |  | 947658.6 | 501566.6
 | X - 04272 |  |  | 16508 | GC/MS | 1838.2 | 669.3 |  |  |  |  | 18852.1 | 28714.7 | 27629.2 | 38829.9 | 28026.1 | 22456.3 | 29826.2 | 17254.2 | 38438.8 | 40208 | 33867.5 | 28250 | 10409 | 41672.5 | 24079 | 20313.2 | 30629.5 | 58334.4 | 13789 | 42694.1 | 32300 | 23535.5 | 44000.2 | 24070.7 | 13969.2 | 28865 | 35429.5 | 34490.6 | 34838 | 30522.2 | 17254.8 | 22743.7 | 38687.8 | 23081.1 | 24277 | 18964.5 | 28938.6 | 46434.3 | 24786.3 | 10791
 | X - 04498 |  |  | 16821 | GC/MS | 1434.9 | 103 |  |  |  |  |  |  | 66303.3 |  | 24000.2 |  |  | 55585.3 | 36392 |  |  | 71824.4 | 33551 |  |  |  | 65845.6 |  | 61295.6 | 52471.2 | 64806.9 | 41282.2 | 25819.4 | 63231.5 | 66885.4 |  | 68366.6 |  | 77598.7 | 52206.2 | 54571.3 | 55274 | 53173.9 |  | 50906.7 | 38928.5 | 33819.6 |  | 49403.9
 | X - 04795 |  |  | 17388 | GC/MS | 2350.3 | 309 |  |  |  |  | 44801.8 | 64426.9 | 45858.9 | 33943.5 | 17589.7 |  | 36712.2 | 33840.6 | 24205.3 | 39547.6 | 24017.4 | 19082.7 |  |  | 20472.2 | 18453.1 | 29978.2 |  | 23867 |  | 49904 | 37825.7 | 29836.2 |  | 39642.8 | 28997.1 | 35406.5 | 30879.2 | 63206.7 | 37612.7 | 34398.4 | 35907.3 | 67240.4 | 34380.8 | 35144.1 |  | 54521.1 | 38389.8 | 26405.6 | 40289.7
 | X - 05229 |  |  | 17989 | GC/MS | 1461.6 | 211.1 |  |  |  |  | 99163.8 | 105012.7 | 86451.4 | 105536.6 | 117019.9 | 59867.2 | 72477.9 | 208653.4 | 232192.6 | 323856.1 | 221803.2 | 262378.9 | 298476 | 290320 | 259361.9 | 159359.8 | 195139.7 | 127834.1 | 193605 | 126390.9 | 225783.2 | 172799.4 | 166716.7 | 138864.1 | 157877.6 | 215552.9 | 152128.6 | 129641.2 | 147119.4 | 202748.9 | 118606.6 | 159561.4 | 112523.4 | 196876.5 | 133047.5 | 139102.8 | 172200.6 | 205526 | 161245.2
 | X - 05978 |  |  | 19110 | GC/MS | 1468.6 | 232.1 |  |  |  |  | 139999.6 | 95211.4 | 157784 | 90040.8 | 170319.6 | 230099.3 | 136723.8 | 181513.7 | 94607.1 |  | 81373.6 |  | 77027.9 | 29606.6 | 91949.8 |  | 98299.9 |  | 85483.1 |  | 121737.5 | 56997.2 | 83133.1 | 86875.1 | 88446.4 | 205819.8 | 96179 |  | 76296 |  | 93302.4 |  | 72126.1 | 129928.3 | 60269.7 | 47379.6 | 59184.6 |  | 110145.2
 | X - 06227 |  |  | 19363 | GC/MS | 1210.5 | 196.1 |  |  |  |  | 711134.8 | 1029167.9 | 963612.9 | 996365.2 | 546732.9 | 1005842.6 | 650967.3 | 706159.3 | 478821.4 | 476742.2 | 430808.9 | 373525.9 | 479435.5 | 373890 | 534920.6 | 739008.3 | 550726.6 | 737531.4 | 471874.7 | 486707.3 | 566334.4 | 372829.7 | 481596.1 | 230616.8 | 419140.8 | 750221.3 | 474560.1 | 460762.2 | 500002.9 | 393466.2 | 471204.1 | 567031 | 430286.2 | 370066.4 | 412631.6 | 602482.5 | 497977.3 | 413272.2 | 481853.3 | 109985.3
 | X - 06350 |  |  | 19414 | GC/MS | 1936.4 | 169.1 |  |  |  |  | 21670 | 41018.4 |  |  | 42047.1 | 34790.3 | 68021.7 |  | 56152.2 | 74480.3 | 42419.5 | 50249 | 57000.7 |  | 42375.1 | 28629.4 | 44530.3 | 53799.7 | 57362.9 |  | 50986.1 | 51994.5 | 39695.4 |  |  |  | 58190.2 | 73019 | 33428.2 | 23903.3 | 48535.7 |  | 38216.3 | 52550.3 | 43008 | 40267.9 | 56073.7 | 42817 | 54032
 | X - 06649 |  |  | 19599 | GC/MS | 1955.2 | 299.2 |  |  |  |  | 173165.3 | 211336.7 | 368721.6 | 216109.5 | 230345.8 | 172252.2 | 230187.1 | 190138.2 | 201764.1 | 152225.8 | 149182.8 | 211664.5 | 192118.7 | 160831.2 | 218510 | 190988.6 | 223320.4 | 210963 | 119082.4 | 221188.4 | 105736.9 | 315827.4 | 231724.3 | 229592 | 229481.8 | 121090.5 | 236746.6 | 258790.3 | 101719.3 | 123562.4 | 103185.8 | 119807.7 | 80985.2 | 175145.7 | 145668.1 | 160779.2 | 76277.7 | 86367.1 | 157215.6 | 144685.6
 | X - 06666 |  |  | 19602 | GC/MS | 2053.1 | 318.2 |  |  |  |  | 222054.8 | 239076.7 | 197055.1 | 199261.8 | 268734.7 | 157924.4 | 206766.8 | 183478.9 | 219063.3 | 167617 | 214367.3 | 198386.3 | 194374.6 | 175034.4 | 209772 | 287239.3 | 296391.8 | 259181.8 | 197378.9 | 248424.8 | 182180.3 | 203668 | 284776.8 | 278840.4 | 234946.3 | 226075.8 | 209736.2 | 231002.8 | 280829.4 | 274040.1 | 191542 | 272268.8 | 151235.6 | 191223.9 | 269447.7 | 214789.8 | 283638.2 | 218640.7 | 232737.2 | 160244.2
 | X - 06667 |  |  | 19603 | GC/MS | 2074 | 217.1 |  |  |  |  | 1668544.9 | 1511031.5 | 2683332.8 | 1598838 | 1515886.6 | 1737037.4 | 2009120.4 | 1934209.9 | 1202382.6 | 1056267.9 | 907973.6 | 855422.8 | 1091179.3 | 817475 | 1025910.3 | 817110.8 | 894142.7 | 909357.1 | 979382.2 | 997483.1 | 786187.9 | 847421.1 | 897888.6 | 1079753.9 | 1327400.5 | 1445939.9 | 783339.5 | 1207838.8 | 1329541 | 1019084.9 | 1010585.8 | 1022913.4 | 668410.3 | 756245.8 | 1137244.1 | 1298632.6 | 939676.4 | 890319.9 | 1016088.1 | 950887.6
 | X - 06989 |  |  | 20018 | GC/MS | 2229 | 332.2 |  |  |  |  |  | 13241.9 |  |  | 11102.6 |  | 14049.2 | 24820.6 | 40024 |  | 22497 |  | 26228.1 | 7374.8 | 18238.7 | 34725.8 | 33755.6 |  | 19244.6 |  | 16029.9 |  | 19336.2 | 25587.8 | 27491.9 |  |  | 33652.4 |  | 16769.7 | 19364.9 |  | 24160 | 24038.8 | 23529.6 | 20955.2 |  |  | 24645.8 | 15368.8
 | X - 07890 |  |  | 21013 | GC/MS | 2752.2 | 129 |  |  |  |  | 3546856.5 | 2783813.5 | 2354795.5 | 194449.1 | 4859702 | 2414658.3 | 3663740.5 | 3571122.3 | 2241415.3 | 1871272.4 | 1558441.3 | 1302943.5 | 2239290.5 | 3662810.8 | 2237172 | 1784261.4 | 2684220.3 | 3109689 | 2328062.8 | 1915479.5 | 2226759 | 2422333.5 | 2553076.3 | 2379638.3 | 2865938.8 | 2604124.8 | 2176689.8 | 2373916 | 2194970.8 | 2187282.5 | 2414509.3 | 2291981 | 1698628.5 | 2080405.4 | 2263405 | 2326674.5 | 2317462 | 2080902.6 | 2301193.3 | 2020027
 | X - 08166 |  |  | 21390 | GC/MS | 1187.2 | 231.2 |  |  |  |  | 64605.3 | 69172.7 | 101514.8 | 95997.6 | 99635.2 | 60206.2 | 96786.5 | 104489.2 | 65822.1 | 90542.4 | 82180 | 46311.9 | 84745.8 | 91887.2 | 84292.4 | 61165.3 | 97296.3 | 37760.5 | 61029.7 | 78162.1 | 80831 | 92690.1 | 77597.5 | 94373.1 | 70846 | 82963.3 | 86555.4 | 80047.7 | 94126.4 | 93208.7 | 68939 | 62872.8 | 52975.7 | 103038.4 | 71412.6 | 77717.9 | 85452.2 | 105051.1 | 58880.9 | 71233.1
 | X - 08167 |  |  | 21391 | GC/MS | 1211.8 | 216.1 |  |  |  |  | 121301.8 | 110656 | 107147.1 | 146365 | 149479.4 | 104032.9 | 107892.2 | 98910.6 | 97754.8 | 116304.5 | 107989.5 | 101779.2 | 136330.4 | 105331.6 | 114130.8 | 109799.1 | 125641.5 | 160362.5 | 89993.9 | 68342 | 110709.1 | 116411.2 | 125905.3 | 128802.7 | 139562.5 | 108899.5 | 89181.2 | 124712.3 | 105594.1 | 99734.5 | 115339.9 | 91434.5 | 61749.8 | 148267.5 | 84695.3 | 107567.2 | 116211.3 | 125527 | 95114.9 | 66456
 | X - 08169 |  |  | 21394 | GC/MS | 1568.4 | 268.1 |  |  |  |  | 492284.5 | 533902.1 | 418916.3 | 465102.5 | 323017.8 | 513139.5 | 246576.7 | 426182.6 | 530467 | 516847.7 | 395871.9 | 483694.1 | 465500.5 | 472402.7 | 437743.8 | 393905.3 | 576190.9 | 591045.9 | 505467.4 | 476121.8 | 638844.7 | 525607.2 | 451594 | 711486.5 | 575069.3 | 449763.3 | 614342 | 614223 | 525580.5 | 624319.4 | 609967.4 | 684971.9 | 524519.8 | 738014.2 | 433447.8 | 690279 | 564182.6 | 467633.3 | 648046.3 | 392456.8
 | X - 08172 |  |  | 21397 | GC/MS | 1678.1 | 173.1 |  |  |  |  | 888288 | 808548.1 | 923131.8 | 759860.7 | 633318.9 | 738290.2 | 527934.2 | 5772156 | 992581.4 | 871134 | 596711.9 | 428758.3 | 812987.6 | 939259.4 | 858350.7 | 3009642.5 | 1158773 | 661830.9 | 904053.9 | 837336.3 | 765191.5 | 1512780.9 | 906339.7 | 793063.2 | 995701.6 | 2970248.8 | 889660.6 | 2840435.8 | 1022004.2 | 1789515.3 | 934140.4 | 631666.4 | 687630.3 | 983853.6 | 1008877.2 | 796782.1 | 1060267 | 2020856.5 | 1171936.8 | 4125791.3
 | X - 08766 |  |  | 22032 | GC/MS | 2033.9 | 315.1 |  |  |  |  | 376476 | 537949.5 | 386264.4 | 359467.2 | 448848 | 333050.1 | 399316.6 | 429683.6 | 283474.7 | 161421 | 251583.5 | 237119.9 | 303753.8 | 234466.8 | 352497.3 | 393088.6 | 445984.2 | 334664.7 | 266193.4 | 271837.7 | 271379.5 | 345860.9 | 379488 | 408770.6 | 312301.9 | 445216.3 | 239291.1 | 358036.7 | 410659.4 | 291746 | 328028.3 | 374296.4 | 277937.1 | 284891.2 | 383059.7 | 293092.7 | 381814.8 | 258015.3 | 285413.2 | 355731.7
 | X - 08791 |  |  | 22052 | GC/MS | 2599.5 | 311.3 |  |  |  |  |  | 57409.2 | 20259 | 60880.8 |  | 70886.6 | 44373.3 | 58103.6 | 102131.4 | 127217.5 | 72984.6 | 210253.2 | 124182 | 101355.7 |  | 136831.7 | 121664.3 | 148667.2 | 146266 | 187410.8 | 93199.7 | 91311.9 | 76487 | 70703 | 100191 | 28868.8 | 98096.9 | 68330.9 | 50461.5 | 86265.8 | 33903.6 | 33257.5 | 62055.1 |  | 59504.3 | 63943.3 |  | 106823.4 | 99091.4 | 84843.4
 | X - 08895 |  |  | 22344 | GC/MS | 1792.3 | 174.1 |  |  |  |  | 2949349 | 1235232.6 | 1993996.8 | 3963265.3 | 2567509.5 | 1347493.8 | 1054753.8 | 1434901.8 | 3467966.5 | 2913405.5 | 2701491.8 | 2238746.3 | 3122701.5 | 3936026.5 | 2670773.5 | 1602775.1 | 3607429.8 | 4340564.5 | 2028702.1 | 1571851.6 | 3148796.3 | 2205571 | 2951973.8 | 4308051 | 4547116.5 | 1845631.8 | 1726616.8 | 2775851.8 | 2582940.5 | 3243869 | 1904682.6 | 3466852.3 | 1761645.1 | 4301417 | 2316502.5 | 3139533 | 4460363 | 2596414 | 5798375 | 1420621.1
 | X - 08988 |  |  | 22481 | GC/MS | 1485.9 | 160.1 |  |  |  |  | 121214.3 | 134311 | 144918.2 | 62677 | 43750.1 | 118538 | 33568.3 | 98199 | 39306 | 59559 | 51028.3 | 115562.5 | 104874.5 | 54567 | 52094.3 | 74492 | 100757.4 | 84914 | 114721.7 | 88768.8 | 219198.3 | 78689 |  | 81861 | 49342.9 | 89668 | 195981.1 | 88684 | 72840.6 | 73287.6 | 237843.8 | 104904 | 236412.7 | 68844 | 61648.8 | 135992 |  | 76607 | 47869.7 | 100076
 | X - 08994 |  |  | 22494 | GC/MS | 1878.7 | 447.2 |  |  |  |  | 170596.2 | 137431 | 141745.5 | 132873.4 | 144735.8 | 116671.2 | 179921.8 | 153332.3 | 160061.5 | 105004.3 | 163147.6 | 167350.5 | 119150.4 | 48775.6 | 93184.9 | 223914.8 | 212564 | 262946.7 | 195635.2 | 165764.4 | 205175 | 195143.7 | 183317.2 | 233473.7 | 175284.4 | 246460.3 | 91801.8 | 150488.8 | 124097.6 | 163120.9 | 206607.9 | 200114.3 | 76382.1 | 175687.1 | 193078.1 | 212249.3 | 203439.9 | 207963.8 | 167876.1 | 171121.8
 | X - 09026 |  |  | 22548 | GC/MS | 1599.5 | 156 |  |  |  |  | 278821.2 | 161827.9 | 142385.3 | 183941.6 | 237610.2 | 180254.7 | 146752.3 | 73849.4 | 55005.9 | 150613.9 | 69438.4 | 116092.3 | 112145.7 | 81399.5 | 101839.2 | 95141.8 |  | 117691.8 | 106029 | 94610.4 | 136252.7 | 132699.8 | 121799.6 | 132626.2 |  | 156361.4 | 142353.1 | 116253.6 |  | 96891.6 |  | 66069 |  | 65914.1 | 94515.2 |  | 89517.2 | 151554.9
 | X - 10358 |  |  | 25400 | GC/MS | 1729.5 | 292.1 |  |  |  |  | 674015.6 | 523792.8 | 597171.7 | 374566.3 | 303134 | 398734.5 | 463470.2 | 500420.8 | 274563.7 | 150740.2 | 243752.2 | 254232.3 | 200997.2 | 93051.8 | 188850.3 | 220934 | 465502.8 | 406406.2 | 555060.6 | 619777.8 | 896271.8 | 670812.2 | 312075.4 | 352854.8 | 467032.3 | 506164.3 | 429695.1 | 359882.7 | 899898.6 | 505244.1 | 892877.3 | 835777.6 | 1099961.5 | 432114.2 | 649684.4 | 884466.3 | 616150.8 | 609747.8 | 450193.4 | 692944.6
 | X - 10445 |  |  | 32894 | LC/MS Pos | 1939 | 250.1 |  |  |  |  | 56731.6 | 46685.5 | 68141.4 | 61900.7 | 58405.4 | 37872.8 | 49144 | 50564.3 | 33675.8 | 49352.4 | 34905.4 | 30322.6 | 45769.6 | 59831.1 | 68102.6 | 45809.4 | 54556.4 | 72343.7 | 53001 | 46987.4 | 54097.7 | 57466.7 | 63601.5 | 75511.1 | 46388.8 | 46251.5 | 39689.7 | 85475 | 48649 | 70991.7 | 53933.3 | 47154 | 56560.8 | 93164.8 | 62910.7 | 45166.4 | 43611.8 | 75808.7 | 55025.4 | 59852.4
 | X - 10457 |  |  | 33014 | LC/MS Pos | 1515 | 261.2 |  |  |  |  | 373132.6 | 287909.3 | 258833.8 | 322296.3 | 237427 | 306492.4 | 260370.6 | 409920.4 | 111604.9 | 56924.3 | 98435 | 68312.5 | 50464.5 | 65366.2 | 189374.1 | 119529.1 | 189772.4 | 219918.4 | 102612.6 | 156183.9 | 137361.9 | 121491.5 | 243425.5 | 210302.5 | 114276.8 | 294729.4 | 139337.8 | 222567.8 | 228901 | 183870.1 | 148458.4 | 176301.5 | 170797.6 | 129475.9 | 241211.2 | 251795.2 | 194859.3 | 138811.7 | 123555.3 | 149607.3
 | X - 10458 |  |  | 32955 | LC/MS Neg | 3666 | 231.2 |  |  |  |  | 110608.8 | 128961.2 | 163712.4 | 154043.2 | 88689.2 | 137168.6 | 172220 | 118626.7 | 7582 | 5968 | 8618.1 | 9563.5 |  |  | 8370.5 | 8118.3 | 27698.6 | 25214.9 | 25755.9 | 25475 | 32813.5 | 28292.4 | 24723.6 | 22990.9 | 22696.1 | 40351 | 21664.4 | 27698.6 | 59175.9 | 42374.9 | 29144.9 | 32854.7 | 27234.5 | 17453 | 40202.1 | 65697.4 | 33848 | 24769.9 | 19370.3 | 26995
 | X - 10460 |  |  | 26418 | GC/MS | 2771.4 | 204 |  |  |  |  |  | 50518700 | 54329640 | 37502684 |  | 48005220 | 20675728 | 5215761 |  | 5689273
 | X - 10500 |  |  | 27256 | GC/MS | 1229.9 | 211 |  |  |  |  | 110906.2 | 97467.4 | 129987.6 | 118765.6 | 172074.8 | 72402.7 | 73155 | 117782.3 | 172011.8 | 157745.3 | 168845.8 | 181614.4 | 142863.6 | 160085.5 | 200027.2 | 204402.2 | 173990.6 | 190481.4 | 125032.3 | 139759.7 | 168413.9 | 145274.1 | 101251.3 | 167295.9 | 158096.9 | 156533.4 | 151104.7 | 95619.8 | 134331.6 | 114725.2 | 127573.5 | 155886.4 | 128637.9 | 139139.5 | 171116.7 | 217794.1 | 164803.9 | 148694.2 | 131012.9 | 128236.6
 | X - 10510 |  |  | 27278 | GC/MS | 2470 | 297.2 |  |  |  |  | 73436.1 | 82595.5 | 28129.3 | 84382.8 | 105542.9 | 38776.3 | 94813.8 | 113136.5 | 184541.6 | 166301.3 | 242663.1 | 177869.4 | 169878.8 | 241968.5 | 191070 | 205837.4 | 185873.8 | 175623.5 | 140185.3 | 115136.2 | 151961.7 | 136371.4 | 114351 | 140087.2 | 116772.8 | 123418.6 | 153756.6 | 103443 | 151028.8 | 140672.2 | 114133 | 114093 | 71724.6 | 168523 | 116951.5 | 127542.3 | 123728.4 | 231701.1 | 150245.6 | 68610.3
 | X - 10593 |  |  | 33066 | LC/MS Pos | 1256 | 172.2 |  |  |  |  | 380986.2 | 417126 | 478124.2 | 366164.9 | 229522 | 439882.3 | 386910 | 419410.3 | 114669.1 | 73908.4 | 136606.4 | 204543.3 | 128279.9 | 70527.8 | 183135.6 | 217580.3 | 202222.2 | 159741 | 129548.6 | 138025 | 126353.7 | 138607.8 | 158144.3 | 164541.3 | 169408.1 | 311917.6 | 214521.2 | 73079.5 | 110375.1 | 111063.8 | 187529.9 | 237478 | 130570.3 | 103664.8 | 255311.3 | 260383.4 | 67932.9 | 163011.1 | 118338.2 | 119763.5
 | X - 10609 |  |  | 27888 | GC/MS | 1961 | 348.2 |  |  |  |  | 93852.1 | 43697.8 | 33494.4 | 51591.6 | 27680.1 | 36671.1 |  | 57215.1 | 18047.4 | 36704.8 | 40068.9 | 40000.4 | 58416.5 | 19091.3 | 30058.5 | 51359.3 | 52055.3 | 86184.9 | 66772.7 | 39202.3 | 96169.7 | 42270.3 |  | 21300.7 | 34447.7 | 39018 | 82099.9 | 52629.7 | 31442.8 | 37338.5 | 97438.6 | 17636.6 | 66419.7 | 28405.1 | 31884.7 | 39129.1 | 33494.4 | 60173.8 | 38262.5 | 32270.8
 | X - 10611 |  |  | 27890 | GC/MS | 1998 | 369.1 |  |  |  |  | 46992.6 | 54341.9 | 73358.2 | 63510.3 | 76159.4 | 40343.9 | 45156.6 | 47148.9 | 45414.9 | 53745.9 | 38258 | 54597.9 | 42819.7 | 20813.8 | 45763 | 66675.1 | 79925 | 38950 | 40642.3 | 50815.4 | 52830.1 | 56828.6 | 49458.7 | 45820.5 | 54537.2 | 58356 | 67367.2 | 41883.6 | 73909.3 | 62008.4 | 69485.8 | 49616.3 | 60155.4 | 49013.4 | 48377.8 | 61736.8 | 70942.7 | 51473.4 | 36872.9 | 31202.4
 | X - 10677 |  |  | 28774 | GC/MS | 1438 | 269.1 |  |  |  |  | 76895.9 | 50631.8 | 105083.4 | 81143.6 | 96047.7 | 81823 | 102979.1 | 83719.2 | 67163.7 | 76475.8 | 64866.1 | 18323.4 | 77323.5 | 69858.7 | 107809.7 | 63500.4 | 83747.3 | 101905.1 | 72378.1 | 54756.5 | 101837 | 71894.5 | 76103.7 | 105462.6 | 89760.1 | 74828.9 | 63309.8 | 114061.8 | 80891.5 | 80244.1 | 67565.8 | 80301 | 74580.9 | 81210.9 | 87517.7 | 94839.3 | 85388 | 77970.9 | 72263.9 | 55470
 | X - 10747 |  |  | 30285 | GC/MS | 1174.9 | 204.1 |  |  |  |  | 69387.5 | 60255.5 | 84754.7 | 58467.2 | 21543.6 | 67316 | 46165.9 |  | 28419.2 | 36301.3 | 45144.9 | 31259.6 | 27990 |  | 27144 |  | 49989.3 | 41308.3 | 50271.5 | 48315.2 | 77143.3 |  | 28260.1 |  | 29708.3 |  | 10843 | 60132.2 | 22754.6 | 29092.2 | 46037.6 | 22588.8 | 16780.7 | 61858 | 57629.2 | 31048.6 | 60829.3 | 48208.7 | 44372.1 | 24148.3
 | X - 10875 |  |  | 31360 | GC/MS | 1458 | 227 |  |  |  |  | 290817.4 | 140735.5 | 225649.1 | 233562.5 | 251432 | 195175.4 | 190565.3 | 161395.2 | 170382 | 200317.4 | 158274.7 | 200053.8 | 160599.9 |  | 199531.5 | 141087 | 186643.7 | 110235.4 | 148286.1 | 108348.5 | 156442.5 |  | 162422.6 | 233001.4 | 130740.5 | 222500.6 | 194425.4 | 162499.8 | 154252.3 | 107930.1 | 199733.5 | 160625.3 | 159589.5 | 190845.2 | 161472.4 | 155839.1 | 157197.6 | 142936.2 | 154775 | 173128.1
 | X - 10876 |  |  | 31361 | GC/MS | 1485.9 | 70.9 |  |  |  |  | 387921.7 | 307768.8 | 330818.7 | 275412.9 | 390828.1 | 302417.2 | 256303.7 | 381946.9 | 452825.4 | 431487.1 | 386376.5 | 323944.6 | 406522.3 | 653892.5 | 406398.2 | 408307.3 | 491493.7 | 437881.9 | 360061.5 | 447863.8 | 463591.2 | 356307 | 373761 | 388919 | 438113.3 | 372117.9 | 384924.7 | 436741.5 | 408437.6 | 426292.1 | 483877.8 | 380273.1 | 442105.5 | 453863.9 | 309568.9 | 464035.6 | 345088.2 | 532529.4 | 423611.3 | 309806.1
 | X - 11081 |  |  | 32057 | GC/MS | 1596 | 159 |  |  |  |  | 613533.1 | 375061.3 | 440264.7 | 524733.4 | 435570.8 | 357162.8 | 235142.3 | 430528.8 | 286767.3 | 429164.5 | 287468 | 356814.8 | 531477 | 390859.9 | 591757.1 | 542555.6 | 583475.6 | 375081.4 | 291441 | 368928.4 | 609879.7 | 300413.2 | 165076 | 384454.8 | 404304.6 | 495803.5 | 389637.1 | 431496.3 | 275456.7 | 453676 | 369899.2 | 328611.4 | 138150.7 | 318705.9 | 367220.2 | 350684.3 | 264779.3 | 390860.7 | 390527 | 305983.2
 | X - 11204 |  |  | 32518 | LC/MS Pos | 5263 | 229.2 |  |  |  |  | 924054.9 | 905464.4 | 618729.1 | 892153.6 | 976256.4 | 804895.8 | 727135.7 | 1079996 | 1006196.8 | 1072737.9 | 1119411.3 | 857410.8 | 1149283 | 715357.1 | 1332671.5 | 1127539.8 | 956793.1 | 1040812.4 | 1145141.3 | 962669.1 | 834058.8 | 904322.6 | 723134.8 | 927702.3 | 802093.3 | 935507.9 | 1002420.8 | 1004526.7 | 949127.3 | 992578.4 | 650486.4 | 953574.6 | 576317.4 | 943319.9 | 947767.3 | 990530.6 | 723916.1 | 916489.3 | 1016038.9 | 999216.9
 | X - 11315 |  |  | 32632 | LC/MS Pos | 1210 | 130.2 |  |  |  |  | 14030.6 | 14093.8 | 18387.3 | 9680.8 | 15480.6 | 19048.2 | 13990.8 | 15736.9 | 7662.3 | 7982.9 |  | 5442.6 | 10093.6 | 9052.5 |  |  | 6519.6 | 11429.3 | 5502.2 | 7180.4 | 10056.2 |  | 7744.4 |  | 7551.4 | 8445.5 | 8994.2 | 9003.7 | 10379.7 | 8208.3 | 8916.8 | 9248.4 | 9013.2 | 9765.8 | 9429.7 | 5527.1 | 7476.5 | 8187.7 | 7630.8 | 4229
 | X - 11327 |  |  | 32644 | LC/MS Pos | 5176 | 269.2 |  |  |  |  | 41086.2 | 30962 | 26009.5 | 29089.3 | 43241.6 | 23714.6 | 35258.1 | 42083.9 | 49447.5 | 39709.8 | 41613.2 | 41215.3 | 42448 | 41765.7 | 48302.6 | 47655.9 | 37572.6 | 49207.5 | 37403.5 | 42828.1 | 31536.2 | 36290.3 | 45542.1 | 38615.4 | 48981.3 | 43462.9 | 41367.8 | 52100.8 | 31334.1 | 40019.8 | 30879.9 | 45789.1 | 36729.1 | 49905.3 | 51197.9 | 36584.9 | 45077.8 | 45569.8 | 43972.2 | 40304.4
 | X - 11334 |  |  | 32651 | LC/MS Pos | 982 | 259.1 |  |  |  |  | 12470.8 | 23020.2 | 18205.1 | 15220.1 | 18750.4 | 15935.7 | 14739.4 | 9098.2 | 16455.7 | 10592.5 | 7248.6 | 8328.2 | 14770.4 | 16817.3 | 18501.8 | 9547.8 | 6479.6 | 8020.7 | 13910.7 | 5732.6 | 7065.3 | 4527.6 | 7478.3 | 8891.1 |  | 8504.1 |  | 9535.1 | 9327.8 | 9222.3 | 8061.7 | 6740.5 | 5374.5 | 5253.8 | 7399.8 | 4969.1 | 8067.3 | 5890 | 7301.1 | 3912.8
 | X - 11342 |  |  | 32659 | LC/MS Neg | 870 | 113.1 |  |  |  |  | 13590.3 | 11676.6 | 6681.7 | 17347.4 | 10533.2 | 10440.1 | 9694.5 | 13845.1 | 19335.3 | 16461.4 | 16142.8 |  | 19510.9 | 27550.3 | 20403.7 | 25670.4 | 23795.6 |  | 22611.1 |  | 19998.8 | 27349.9 | 25079.6 |  | 20881.4 |  | 21370.6 |  | 17748.9 |  | 18583.8 |  | 20739.4 |  | 31589 | 21634.3 | 22663.8 | 24644.4 | 24808.7 | 20201.3
 | X - 11412 |  |  | 32729 | LC/MS Pos | 3836 | 204.2 |  |  |  |  | 53184.3 | 41752.1 | 40654.8 | 41038.7 | 46130.9 | 38883.5 | 37919.6 | 55296.2 | 43109.6 | 29653 | 36178.2 | 24593.6 | 36687 | 41110.1 | 33444.2 | 46386.7 | 49258.7 | 42107.7 | 40638.4 | 29976.8 | 41585.7 | 30341.6 | 36132.6 | 39893 | 37834.1 | 49554.9 | 56741.4 | 49251.5 | 48035.6 | 33104.4 | 51815.6 | 37701.2 | 29232.3 | 38487.8 | 36771.9 | 37670.8 | 35044.4 | 45699.5 | 38138 | 36968.5
 | X - 11533 |  |  | 32850 | LC/MS Neg | 4904 | 243.2 |  |  |  |  | 113406.7 | 102813 | 100262.5 | 122511.4 | 149122.5 | 91874.9 | 110782.9 | 114352.8 | 115399.6 | 111464.2 | 131978.2 | 113731.5 | 124887.9 | 110779.1 | 155379.5 | 143124.2 | 129335.7 | 154494.5 | 135917.8 | 110132.5 | 104983 | 124764.8 | 149549 | 141930.2 | 141376.6 | 127853.2 | 117517.4 | 133301.5 | 109884.3 | 122982.9 | 102319.5 | 122782.9 | 92143.4 | 138929.6 | 141763.4 | 107191.3 | 120406.5 | 125923.7 | 157225 | 91545.6
 | X - 11542 |  |  | 32859 | LC/MS Pos | 5247 | 245.2 |  |  |  |  | 232370.9 | 260527.7 | 183106.6 | 296161.1 | 224910.5 | 262824 | 192842.3 | 210401.7 | 225619.8 | 237807.6 | 356991.1 | 227417.5 | 268764.5 | 136347.9 | 384677 | 216316.2 | 287165.1 | 249191 | 277866.6 | 215052.6 | 242826.5 | 268792.6 | 326450.9 | 296135.1 | 240944.4 | 287734.7 | 404099.4 | 230329.5 | 370123.7 | 286727.1 | 215382.8 | 263212.5 | 244087.3 | 268253.7 | 408184.4 | 252324.1 | 196958.9 | 275275.3 | 377374.2 | 249169.7
 | X - 11575 |  |  | 32892 | LC/MS Pos | 1799 | 264.1 |  |  |  |  | 605028.8 | 276097.6 | 230039.9 | 274477.3 | 507244.5 | 225837.2 | 225513.5 | 424456.8 | 261642.5 | 556794 | 190209.4 | 277755.1 | 290081 | 211770.3 | 468295.8 | 347989.7 | 367443.6 | 445093 | 364393.4 | 331668.1 | 422459.2 | 194914.4 | 398773 | 335554.6 | 298165.9 | 477460.5 | 344844.8 | 544524.8 | 351422 | 734740.6 | 389980.7 | 463177.6 | 243820.8 | 384637.3 | 360371.7 | 376775.4 | 456994.9 | 435708.1 | 399574.6 | 300875.5
 | X - 11578 |  |  | 32895 | LC/MS Pos | 2146 | 298.1 |  |  |  |  | 293042.7 | 123886.2 | 92410 | 117470.2 | 253658.5 | 98053.9 | 88536.5 | 211850.4 | 124902.6 | 267873.2 | 93187.9 | 144549.5 | 155692.2 | 104573.1 | 243635.8 | 176975.9 | 179531.9 | 198113.8 | 164597.9 | 155382.8 | 212159.7 | 96916.6 | 214544.3 | 156691.2 | 143990 | 244396.9 | 177008.1 | 280426.8 | 177393.9 | 364971.2 | 217033.3 | 246738.8 | 115945.2 | 179949.9 | 187397.5 | 190183.3 | 234684.5 | 205238.6 | 203513.5 | 147330.2
 | X - 11580 |  |  | 32897 | LC/MS Pos | 2152 | 664.1 |  |  |  |  | 937264 | 709536.7 | 919176 | 888032.3 | 627367.8 | 842578.8 | 948009.8 | 923070.5 | 450361.5 | 243150.8 | 440085.8 | 464556.3 | 564868.6 | 207087.6 | 657475.3 | 509271.2 | 731414.5 | 727888.4 | 737866.7 | 719540.1 | 800074.9 | 757217.3 | 710573.8 | 636828.6 | 713557.7 | 1262709.9 | 839366.5 | 477073.2 | 676864.6 | 508012.8 | 521387.5 | 836977.8 | 609093 | 502705.6 | 991088.1 | 874533.1 | 623386.9 | 551447.4 | 696491.5 | 697528.5
 | X - 11581 |  |  | 32898 | LC/MS Pos | 2181 | 468.2 |  |  |  |  | 12868.5 | 12013.7 | 10209.6 | 10189.5 | 8934.1 | 10393.5 | 9118.3 | 10986.2 | 5378.4 |  | 5030 | 5655.9 | 10747.6 | 5050.8 | 9734.1 | 7324.6 | 6905.5 | 6752.2 | 9906.9 |  | 6235.5 | 6362.1 | 6118.4 | 5432.9 | 5440.5 |  | 8443 | 7776.7 | 5021.8 |  | 6133.7 | 9188.1 | 4192.5 | 3814.3 | 8287.8 | 7011.1 | 5736.9 |  | 7116.8 | 5943.7
 | X - 11584 |  |  | 32901 | LC/MS Pos | 2859 | 524 |  |  |  |  | 23307.3 |  | 19579.6 | 10709.6 | 12091.8 |  | 24439.5 | 30379.6 | 34352.4 | 39719.4 | 19095.9 | 21323.6 | 23898.6 | 68890 | 21812.8 | 39567.3 |  | 19517.4 | 8401.9 | 26831.8 | 11092.1 | 13991.5 |  | 16753.4 |  |  |  | 20068.9 |  |  |  | 10365.2 |  |  |  | 13761.5 |  | 22948.8
 | X - 11585 |  |  | 32902 | LC/MS Pos | 2987 | 332 |  |  |  |  | 274368.1 | 116829.9 | 116932 | 117303 | 187437.8 | 111576 | 122292.6 | 192700.1 | 160876.3 | 275120.7 | 118552.1 | 129357.1 | 152521 | 105914.1 | 178513.6 | 166782 | 171078.4 | 201822.1 | 180280.9 | 152668.3 | 253939 | 139725.4 | 205426.3 | 166558.9 | 179748.9 | 191397.7 | 180474.2 | 249655.6 | 236735.7 | 286703 | 248057.6 | 210374.3 | 207461.3 | 206369.1 | 200204.2 | 200869.9 | 286175 | 206809.9 | 181284.3 | 170360.8
 | X - 11590 |  |  | 32907 | LC/MS Neg | 838 | 732 |  |  |  |  | 11540.4 | 18766.3 | 30860 | 31773.3 |  | 29946.7 | 37138.5 | 33805.8
 | X - 11591 |  |  | 32908 | LC/MS Neg | 767 | 472.1 |  |  |  |  | 14819.8 | 14259.9 | 18242.3 | 17573.3 | 16201.9 | 15326.7 | 17727.9 | 19977.5 | 15664.9 | 20416.7 | 12877.3 | 18316.5 | 15540 | 15179.9 | 19591.9 | 17632.5 |  | 11305.9 | 14339.1 | 13246.4 | 6416.9 | 11470.4 |  | 9114.4 |  |  | 8564.6 | 17863.6 |  | 8721 |  | 6481.8 |  | 9009.1 | 7123.2 | 16415.6 |  | 18013.2 |  | 10466.4
 | X - 11592 |  |  | 32909 | LC/MS Neg | 802 | 844.8 |  |  |  |  | 12906.5 | 106342.8 | 232793.8 | 79191.5 | 4976.2 | 102723.3 | 167055.4 | 55551.6 | 21260.9 | 22479.2 | 7622 | 3837 | 12193.2 | 12549.8 | 8425.6 | 17262.3 |  | 2320.9 |  | 6479.6 |  |  |  |  |  |  |  | 3464.4 |  |  |  |  |  |  |  | 2127 |  | 7050.8
 | X - 11596 |  |  | 32913 | LC/MS Neg | 936 | 178.1 |  |  |  |  | 50662.8 | 42245.9 | 48373.3 | 40583 | 41245.2 | 42271.5 | 46818.9 | 41303.5 | 21694.6 | 23189.5 | 27202.9 | 31866.6 | 16397.7 | 10968.5 | 13261.7 | 16658.7 | 65486 | 68317.2 | 85646.5 | 67906.7 | 80490.4 | 86425.6 | 56845.2 | 60979.5 | 105876.1 | 69948.4 | 66876 | 64455.2 | 149473.5 | 107780.1 | 87731 | 109110.7 | 98532.1 | 84220.7 | 89678.4 | 128393.9 | 107753.9 | 94258 | 86436.2 | 102125.8
 | X - 11598 |  |  | 32915 | LC/MS Neg | 971 | 817 |  |  |  |  | 11298.8 | 63646.1 | 350322.1 | 69324.9 |  | 68480.4 | 296779.8 | 38269.4 | 24038.1 | 32535.5 | 7281.4 | 1921.9 | 8994.9 | 1953.5 | 10867.8 | 11298.8 |  |  |  | 2599.6 |  |  |  |  |  |  |  | 1618 |  |  |  |  |  |  |  |  |  | 4336.9
 | X - 11606 |  |  | 32923 | LC/MS Neg | 1306 | 364.2 |  |  |  |  | 6734.4 | 5861.9 | 12974.9 | 5365.9 | 7534 | 5904.2 | 14620.6 | 11111.7 |  |  |  |  |  |  |  |  | 12011.2 | 10971.8 | 10110.8 | 11233.2 | 12048.9 | 13275.8 | 7658.2 | 8364.2 | 14338.7 | 18250.9 | 10814 | 9298.8 | 18843.5 | 18916 | 13683.1 | 14848.1 | 12546.1 | 12826.9 | 14744.8 | 24734.2 | 9352.4 | 16317.3 | 11381.4 | 18255.6
 | X - 11611 |  |  | 39413 | LC/MS Pos | 1675.1 | 431.1 |  |  |  |  | 249198.4 | 190428.2 | 349948.6 | 170061.3 | 138808.4 | 169849.8 | 283707.1 | 224801.6 | 133831.3 | 62638.1 | 85129.1 | 43070.7 | 87745.6 | 91314.4 | 114786.8 | 88235.9 | 8960.9 | 92233.6 | 84797.4 | 68714 | 80526 | 77899.3 |  | 81358.8 | 5235.3 | 6621.7 | 104922.6 | 109858.6 | 12573.6 | 78115.1 | 5900 | 51371 | 13049.2 | 62978.3 | 49669.1 | 109500.4 | 29531.9 | 107188.4 | 21853.1 | 80179.4
 | X - 11612 |  |  | 32974 | LC/MS Pos | 1835 | 285 |  |  |  |  | 75054.6 | 81116.8 | 67645.9 | 89385.8 | 51193.6 | 81822.4 | 52206 | 62213.1 | 46591.7 | 38127.8 | 43560.5 | 55059.9 | 60033.7 | 29637.8 | 63725 | 67961.9 | 57755.7 | 61777.9 | 57651.5 | 53713.7 | 66231.1 | 51891.1 | 41885.2 | 52627.1 | 45568.5 | 62396.1 | 66966.2 | 50473.3 | 50062.7 | 42857 | 55334.5 | 57880.6 | 54210.4 | 39271.1 | 72680.7 | 70885.9 | 47820.8 | 48028.5 | 53577.4 | 54485
 | X - 11613 |  |  | 32930 | LC/MS Neg | 1658 | 369.1 |  |  |  |  | 6497.7 | 10101.1 | 8010.2 | 10498.7 | 9634.5 | 6584.5 | 6006 | 10618.4 | 4297.8 | 3893.9 | 3237.4 | 4290.7 | 3210.7 | 4011.5 | 8875.4 | 7804 | 6862.4 | 6339 | 3557.2 | 4101.1 |  | 3975.2 | 3638.2 | 5161.7 | 5153.8 | 6848 | 4047.2 | 6545.1 |  | 2559.6 | 3233.6 | 4204.2 |  | 4000.3 | 4298.6 | 6187.8 |  | 3384.9 | 5191.7 | 2782.2
 | X - 11615 |  |  | 32932 | LC/MS Neg | 1604 | 228.2 |  |  |  |  |  | 8558.3 |  | 8252.8 | 7197.5 | 7057.5 |  | 18021.8 | 36585 | 19972.4 | 20842.9 | 20834.3 | 39129.4 | 43120.8 | 32269.3 | 18169.6 | 27661.3 | 11764.6 | 27350.2 | 22996.4 |  | 21827.6 | 16022 | 7209.8 | 23222.6 | 33816.8 | 20710 | 20381.1 |  | 60892.8 | 5077.8 | 25164 |  | 68957.7 | 11311.2 | 20851.5 |  | 50846.6 | 17162.3 | 26504.1
 | X - 11617 |  |  | 32934 | LC/MS Neg | 1705 | 495.3 |  |  |  |  | 86102.5 | 29339.7 | 56469.5 | 46803.2 | 135175 | 27897.5 | 59398.6 | 60810.3 | 37842.4 | 75857 | 55696.6 | 38068.6 | 52199.8 | 62186.4 | 104086.7 | 50322.7 | 46536 | 60872 | 77384.7 | 46095.9 | 59277.1 | 51198.9 | 61242.5 | 66194.5 | 50008.2 | 64280.7 | 22538.5 | 100478.7 | 35767.8 | 114151.1 | 23654.7 | 51355.8 | 21643.7 | 76194.2 | 49783.8 | 38643.3 | 73054.1 | 73225.3 | 63154.6 | 40585.3
 | X - 11623 |  |  | 33017 | LC/MS Pos | 2602 | 305.2 |  |  |  |  | 24857.1 | 31149.4 | 26502.4 | 19430 | 12053.1 | 16517.6 | 25722.3 | 34176.5
 | X - 11632 |  |  | 32949 | LC/MS Neg | 3410 | 229.1 |  |  |  |  | 33583.9 | 35057.2 | 53506.6 | 34499.7 | 26888.5 | 33551.4 | 71626.6 | 25726.3 | 4914.5 |  | 3985.4 | 8384.9 | 2775.4 | 5673.2 | 4611.2 | 3188 | 4858.7 | 5077.2 | 4733.4 |  | 6200.9 | 3919 | 4699.7 | 7163.9 | 4176.3 | 6117.6 | 5263.3 | 3765.3 | 15676.2 | 4919.1 | 6239 | 5677.3 | 6880.4 |  | 9906 | 7851.1 | 12095.9 |  | 5593.9 | 3543.7
 | X - 11639 |  |  | 33346 | LC/MS Pos | 4024 | 434.1 |  |  |  |  | 36383.5 | 32134.1 | 21002.4 | 21376.4 | 23754.3 | 26609.1 | 28377 | 30241.8 | 8683.6 | 23955.3 | 14760 | 10369 | 5354.8 | 3173 | 8133.1 | 8452.3 | 8242.7 | 11107.7 | 10298.1 | 12040.6 | 29787.6 | 16123.3 | 15354.8 | 13101 | 4748.3 | 5110.7 | 4744.8 | 7649.7 | 13733 | 15060.5 | 6193 | 4265.3 | 12211.8 | 12166.5 |  | 18717.9 | 14002.5 | 12045.4 | 6185.6 | 12257.2
 | X - 11641 |  |  | 32958 | LC/MS Neg | 3950 | 325.3 |  |  |  |  | 4224.2 | 3698.4 | 3269.5 | 3767.1 | 4427.6 | 3040.1 | 4752.4 | 3631.6 | 3111.8 | 5109.3 | 3100.8 | 2821.3 | 4396.1 |  | 3867.8 | 4277.2 | 2480.4 | 10972.1 | 2386.1 | 5745.4 |  | 2920.4 | 3271.7 | 8431.6 | 4681.4 | 3867.8 | 2832.6 | 6705.5 |  | 2953.3 | 2936.4 | 5099.7 | 5084.9 | 3484.4 | 6003.7 | 3055 |  | 6304.3 | 7466.1 | 3884.2
 | X - 11650 |  |  | 32967 | LC/MS Neg | 5013 | 512.3 |  |  |  |  | 6454.3 |  | 3298.9 | 4359.7 | 6270.2 |  | 2824.2 | 5352.1 |  |  | 2833.1 | 3338.3 | 3292.4 |  |  |  |  | 2058.8 |  |  | 3140.8 |  |  | 3588.4 |  |  | 3627.7 | 1660.4 | 4412.2 | 4506 | 2895.6 | 1731.7 |  | 1475.9 |  | 3980 | 10869.2 |  | 9022.7
 | X - 11651 |  |  | 32968 | LC/MS Neg | 5074 | 498.3 |  |  |  |  | 39085.4 | 35063.8 | 39870.8 | 14470.6 | 63773.2 | 17580.6 | 5109.6 | 27483.2 | 3273.2 | 12152.5 | 2785.9 | 41782 | 22974.3 | 3641.8 | 15412.4 |  |  |  |  |  | 13904.2 | 14464.8 | 26809.7 | 4630.4 | 23347.3 | 9847.7 | 38259.7 | 7606.8 | 3149.2 |  | 3441.4 | 26728.2 | 7637.3 | 31292.4 | 15533.8 | 52521.5 | 21111.9 | 7152.4 | 16517.5 | 30273.7
 | X - 11672 |  |  | 33010 | LC/MS Pos | 4501 | 181.2 |  |  |  |  | 73436 | 94651.5 | 194873.7 | 110714.4 | 61545.9 | 98163.9 | 233935.8 | 94335.8 | 49341.8 |  |  | 52507.1 | 28874.1 | 31138.6 | 22165.4 |  | 20452.8 | 27054.4 |  |  | 26863.2 | 19787.6 | 19268.8 | 24895.7 |  | 25219.5 |  |  | 21194.3 | 20202.7 | 28518.1 |  |  | 14619.6 |  | 27690.7 | 17226 |  | 23110.3
 | X - 11677 |  |  | 33015 | LC/MS Pos | 1878 | 267.1 |  |  |  |  | 212571.6 | 178229.8 | 218167.1 | 197752.6 | 191692.1 | 198863.9 | 212456.7 | 217268.3 | 93832 | 78386.1 | 86362.6 | 85905.3 | 97095.5 | 84943.9 | 156316.2 | 118455.9 | 130534.5 | 124067 | 99148.8 | 99319.9 | 87407.4 | 89307.4 | 128883 | 121332.6 | 109245.8 | 155444 | 125289 | 139224.6 | 101460.1 | 111460 | 96189.7 | 102490.2 | 79210.9 | 102007.4 | 152574.2 | 120432.1 | 104818.9 | 102978.4 | 120670.1 | 90518.4
 | X - 11687 |  |  | 33031 | LC/MS Pos | 2182 | 384.1 |  |  |  |  | 37597.6 | 30753.3 | 61747.3 | 59432.9 | 47346.5 | 39122.1 | 37721.8 | 32124.3 | 38661.6 | 67175.3 |  | 51859.4 | 33124.3 | 29862.5 | 42753.8 | 38408.3 | 25061.9 | 31035.7 | 35682.1 |  | 37620.6 | 24711 | 39879.4 |  | 26473.6 | 49869 | 34850.4 | 43031 | 17641.9 |  | 25527 | 25007.6 |  | 22731.7 | 31228 | 50678.9 | 23762.2 | 26653.7 | 24258.2
 | X - 11693 |  |  | 33037 | LC/MS Pos | 2458 | 494 |  |  |  |  | 21406.1 | 14142.8 | 17564.9 | 28205.2 | 13880.2 | 15155.2 | 19224.3 | 12896.8 | 14166.6 | 15242.5 | 15208.8 | 13034.5 | 13818.7 | 12634.8 | 20077.6 | 16632.4 | 13248.3 | 18281.6 | 13609.1 | 14754.2 | 9892.8 | 6157.3 | 14697.6 | 11941.8 | 16246.3 | 18769.4 | 15530.8 | 11968.4 | 8718.7 | 14313.2 | 10269.8 | 16479.9 | 9373.6 | 11649.9 | 18570.3 | 10308.3 | 10201.8 | 14947.2 | 14289.4 | 11098.1
 | X - 11709 |  |  | 33055 | LC/MS Pos | 784 | 846.7 |  |  |  |  |  | 244876.1 | 215831.8 | 208936.1 |  |  | 237980.4
 | X - 11715 |  |  | 33060 | LC/MS Pos | 1055 | 946 |  |  |  |  |  | 223870.5 | 202777.2 | 248092 |  | 226463.1 | 96701 | 22105.4 |  | 75607.8 |  |  |  |  |  | 6299.3
 | X - 11761 |  |  | 33106 | GC/MS | 1991 | 469.4 |  |  |  |  | 83002.8 | 36955.3 | 60481.9 | 34548.8 | 64878.2 | 44936.1 | 55211.6 | 38268 | 13939.4 | 22492 | 19465.7 | 22280.4 |  | 24285.2 | 22718.3 | 26352.8 | 30286.3 | 8624.9 | 23096.3 | 34056.9 | 23680.9 | 15790.6 | 23023.9 | 16247.1 | 16536.5 | 66379.1 | 34105.3 | 31639.6 |  | 15508.5 | 37685.9 | 31666.8 | 9584.4 | 12367.9 | 45457.9 | 18146.5 | 22783.4 | 12136.9 | 17277.8 | 13498.1
 | X - 11787 |  |  | 33132 | LC/MS Pos | 1126 | 148.1 |  |  |  |  | 18454.3 | 20081.4 | 20585.5 | 17207.3 | 15124.1 | 17820.7 | 21095.5 | 16742.4 | 15914.3 | 13024.4 |  | 10591.9 | 16691 | 12731.2 | 11405.6 | 19698.4 | 11707.6 | 11291.3 | 14703.3 | 9665.3 | 17950.2 | 11540.4 | 13766 | 16118.3 |  | 9646.7 | 10839.7 | 14150.7 | 9205.8 | 12273.8 | 9753.7 | 8205.2 | 7429.9 | 13464.4 | 12282.8 | 18142.1 | 7398.5 |  | 9241.7 | 12685.9
 | X - 11875 |  |  | 33220 | LC/MS Neg | 5272 | 381.3 |  |  |  |  | 219339.9 | 119650.4 | 101476.6 | 175809.7 | 250116 | 121409.4 | 194751.1 | 171685.1 | 216352.3 | 209033.1 | 222735.5 | 188469.6 | 241425 | 157232.5 | 290053.3 | 233540.5 | 198532.2 | 312596.8 | 189235.9 | 229246.6 | 163168.8 | 205851.4 | 278643.9 | 282959.7 | 269308.5 | 210532.6 | 165819.2 | 233855.2 | 147462.3 | 176487.1 | 152602.6 | 232765 | 145290.3 | 220912 | 252781.3 | 166359 | 189636 | 238362.5 | 356448.8 | 175252.6
 | X - 11905 |  |  | 33250 | LC/MS Neg | 4401 | 283.2 |  |  |  |  | 3905.8 | 3034.7 | 2413 |  | 3510.3 | 2448.4 | 2145.4 | 4284.4 | 7081.3 | 4661 | 6075.5 | 4863 | 3584.5 | 9991.7 | 6462 | 5383.9 | 5070.4 | 3809.2 | 5341.9 | 5054.7 | 3167.2 | 3590.8 | 3066.5 | 4993.8 | 5896.2 | 6522.1 | 4348.1 | 5194.5 | 4231.6 | 3328.7 | 4337.1 | 5405.9 | 3109.8 | 2958.7 | 5644.6 | 3879 | 1907.4 | 3018.1 | 4744.8 | 3059.5
 | X - 12051 |  |  | 33403 | LC/MS Pos | 5739 | 456.4 |  |  |  |  | 576564.9 | 9426036 | 666419.4 | 8523587 | 3274984.3 | 9944094 | 1189939.9 | 4319748.5 | 5132492.5 | 4626548 | 10856472 | 4093146.8 | 11617184 | 250356.4 | 12823685 | 5570932.5 | 9368707 | 5558453.5 | 12407737 | 5199833.5 | 3380157.3 | 7025822 | 6242455 | 6026935 | 4760104 | 7808555 | 9504470 | 6650120.5 | 10515247 | 7004178.5 | 3551385.8 | 5229610 | 825769.4 | 6948565 | 10826516 | 5675229.5 | 1734104.9 | 5699718 | 12958512 | 4792333.5
 | X - 12095 |  |  | 33510 | LC/MS Pos | 1638 | 153.1 |  |  |  |  | 51890.7 | 45979.8 | 61781.9 | 93801.2 | 84712.3 | 54059.3 | 77954.6 | 76122.5 | 72434 | 68375 | 66338.8 | 63636.9 | 74009.7 | 63410 | 84965.2 | 65628.9 | 85263.6 | 70121.9 | 77390.1 | 69802.7 | 61234.7 | 48005.1 | 76411.1 | 76627.8 | 69642.5 | 97641.9 | 87219.3 | 74804.2 | 67391.4 | 56665.8 | 47729.3 | 80891.1 | 68110.6 | 95170 | 85850 | 84436.4 | 58036.6 | 85044.9 | 70335.6 | 72647.7
 | X - 12104 |  |  | 33519 | LC/MS Pos | 1755 | 271.1 |  |  |  |  | 14847.2 | 28252.4 | 27644.6 | 17652.1 | 12740.6 | 27515.8 | 21801.1 | 13283.2 | 16589.4 | 13169.6 | 9087.1 | 9481.1 | 11630.7 | 13301.8 | 14693.9 | 10505.6 | 12868.4 | 25568.7 | 15146.2 | 18004.9 | 20375.2 | 14454.5 | 16252.6 | 15322.4 | 13172.9 | 15359.8 | 12319 | 21964.8 | 20993.5 | 16018.9 | 22729.3 | 11923.3 | 16299.7 | 14671.1 | 18205.3 | 14006 | 14575.9 | 18672.3 | 14586.2 | 12577
 | X - 12205 |  |  | 33626 | LC/MS Pos | 3859 | 190.1 |  |  |  |  | 80002.6 | 91554.4 | 175047.9 | 109186.6 | 40180.9 | 73306.8 | 191669.3 | 58771.1 | 5225.5 | 12707.3 | 12054.9 | 19605 | 16945.2 | 15502.4 | 12823.1 | 16111.8 | 23098.4 | 19927.3 | 19012.4 | 8546.4 | 20143 | 12714.5 | 16118.6 | 10658.2 | 13096.8 | 23986.3 | 12706.5 | 23780.5 | 22301.6 |  | 15538.2 | 22420.7 | 18206.6 | 14419.6 | 30005.2 | 16058.6 | 20213.8 | 19080.2 | 19148 | 17069.4
 | X - 12206 |  |  | 33627 | LC/MS Neg | 654 | 255.1 |  |  |  |  | 9624.5 | 9571.5 | 7755.4 | 8591.8 | 5767.7 | 4672.5 | 6817.5 | 7851.9 | 15486.7 | 8201.2 | 9027.9 | 6554.3 | 9242.4 | 9535.5 | 7550.6 | 9327 | 8300.5 | 13022.2 | 13310.2 | 6563.8 | 6775.5 | 6943.2 | 8421.2 | 7751.2 | 7003.2 | 7046.2 | 5587.3 | 11908.8 | 7091.3 | 7721.5 | 6923.7 | 6282.6 | 4992.9 | 7924.5 | 8456.6 | 9348 | 8021 | 8981.8 | 8843.9 | 7807.1
 | X - 12421 |  |  | 33849 | LC/MS Pos | 5876 | 370 |  |  |  |  | 20940.9 | 323899.8 |  | 241894.2 | 104723.2 | 310387.8 | 8081.2 | 106037.3 | 105038.7 | 189993.5 | 186318.4 | 125541.7 | 231468.3 |  | 895515.3 | 170105.2 | 453042.8 | 188233.3 | 1191523.6 | 164862.4 | 58573.4 | 229114.6 | 277392.8 | 208893.3 | 133194.2 | 385416.4 | 387105.8 | 244104.5 | 651267.8 | 320065 | 72013.7 | 192344.8 |  | 287423.7 | 376637.1 | 209302.7 | 23109.3 | 198684.5 | 669643.4 | 137467
 | X - 12450 |  |  | 33892 | LC/MS Neg | 5397 | 251.4 |  |  |  |  | 1619920.6 | 261170.3 | 232008.9 | 455138.1 | 1599114.1 | 314119.9 | 392045.4 | 1291121 | 1297622.3 | 999002.4 | 1171197.3 | 965118.1 | 1765403.9 | 2211591.5 | 1800044 | 1058412.5 | 563284.6 | 904920.8 | 1370821.1 | 918545.1 | 496021.7 | 719074 | 740622.1 | 991356.2 | 1105719.4 | 528704.8 | 486514.2 | 763882.7 | 347904.4 | 800792.1 | 390417.1 | 701770.5 | 545156.5 | 728792 | 752052.6 | 625384.9 | 644611.1 | 691343.1 | 1138966.4 | 585702.4
 | X - 12465 |  |  | 33910 | LC/MS Pos | 1475 | 248.2 |  |  |  |  | 364156.6 | 126759.6 | 190439.8 | 104708.3 | 138716.3 | 99149.6 | 196171.2 | 100894.6 | 68812.1 | 171357.2 | 86893.8 | 105907.9 | 134109 | 133027.1 | 65907.6 | 77928.5 | 34424.9 | 46292.6 | 51172.6 | 56712.8 | 132933 | 92077.9 | 64859.5 | 33862.8 | 60783.7 | 69125.9 | 86445.1 | 79316.6 | 203122.7 | 197929.2 | 104944.5 | 92688.7 | 189952.7 | 124617.1 | 82582 | 166005.1 | 168637.8 | 76263.1 | 46579.6 | 58855.2
 | X - 12505 |  |  | 34031 | LC/MS Pos | 1848 | 406.8 |  |  |  |  | 11649.1 | 7345.8 | 12360.8 | 5582.2 | 6944.7 | 7745.3 | 8652.3 | 6076.7 | 10804.1 | 26710.2 | 14545.1 | 14231.8 | 13575.1 | 13383 | 10290.7 | 19599.8 | 13061.7 | 11405.3 | 17630.1 | 15867 | 20273.2 | 16432.2 | 21182.3 | 10062.8 | 11588.1 | 13653.7 | 13288.3 | 13531 | 14248.4 | 24816.4 | 13374.2 | 13418.2 | 14429.4 | 10230.4 | 15998.2 | 14076.2 | 22558 | 9442.7 | 14223.1 | 15036.2
 | X - 12602 |  |  | 34170 | LC/MS Pos | 1456 | 204.2 |  |  |  |  | 22605.8 |  | 12233.4 | 11684.8 | 15041.4 | 11588 | 7999.7 | 8696 |  | 10522.7 | 5739 |  | 13926.5 | 13881.4 |  | 7982.2 | 5898 | 13699.3 |  | 12978.6 | 9868.2 | 12233.4 | 7726.8 | 11698.8 | 19487.6 |  | 6986.5 | 17633.1 | 10669.2 | 14530.4 | 6707.4 | 14950.4 | 14510.5 | 17681.4 | 15096.9 | 9848.1 | 13699.3 | 13453 | 13697.8 | 9158.2
 | X - 12610 |  |  | 34204 | LC/MS Pos | 1771 | 655.1 |  |  |  |  | 220009.9 | 240442.9 | 344437.5 | 329838.3 | 211611.9 | 232881.4 | 287349.3 | 194256 | 160686.7 | 186160.8 | 163722.1 | 159709.5 | 210507.8 | 95176.3 | 298384.8 | 140638 | 275728.7 | 325586.4 | 336950.9 | 230883.2 | 351378.7 | 276250.2 | 211776.5 | 350561.8 | 204531.7 | 184592.7 | 221938.9 | 228342.5 | 202168.6 | 189034.9 | 158012.2 | 153279.3 | 235007.2 | 277084.3 | 280296.4 | 294904.2 | 199530.2 | 213606.2 | 271457.2 | 196250.6
 | X - 12627 |  |  | 34221 | LC/MS Neg | 5732 | 357.4 |  |  |  |  | 244592 | 170343.2 | 110546.2 | 100076.9 | 201292.5 | 186352.4 | 96522.2 | 201191.8 | 96609.5 | 144761.8 | 151963.7 | 150745.7 | 202356.3 | 227312.3 | 195834.4 | 130348.9 | 343690.6 | 428678.8 | 862963.3 | 425039.4 | 304434.4 | 399559 | 382264 | 428648.3 | 179939.5 | 243379.6 | 147974.1 | 181220.2 | 96499.6 | 161772.4 | 88926.8 | 163533.6 | 241704.5 | 230184.8 | 449564.5 | 223124.5 | 210980.4 | 334227.1 | 371863.5 | 202457
 | X - 12660 |  |  | 34265 | LC/MS Pos | 5667 | 442.2 |  |  |  |  | 83120 | 1082501.6 | 61044.9 | 959300.8 | 324716.3 | 1153009.3 | 105639.9 | 581410.4 | 547212.7 | 473701 | 959720.4 | 492221 | 1104760.4 | 65247.1 | 1406503.1 | 537108 | 1247999.5 | 683438.8 | 1410045.9 | 714564.7 | 286994.6 | 855534.7 | 787140.4 | 729642.9 | 657067.1 | 1031837.6 | 898493.4 | 886374.9 | 1079911.3 | 972032.7 | 410368.5 | 623942.1 | 83606.7 | 813495.5 | 1315464.4 | 683313.5 | 150845.6 | 894625.6 | 1568953.1 | 623914.7
 | X - 12661 |  |  | 34266 | LC/MS Pos | 3351 | 462 |  |  |  |  | 32518.7 | 19728.4 | 33343.4 | 18185.4 | 22604 | 15748 | 22703.3 | 23969.4 | 4842.3 | 4281.1 | 6018 |  |  |  |  | 3108.1 | 15969.8 | 17386.2 | 14001.9 | 13719.9 | 21256.6 | 17741.4 |  | 13773.8 | 13977 | 21519.6 | 17295.4 | 22084.1 | 24315.3 | 23702.1 | 18956.9 | 14464.5 | 31229.6 | 22123 | 16751.9 | 37907.1 | 28917.7 | 23766.6 | 15643.6 | 22886.2
 | X - 12665 |  |  | 34270 | LC/MS Pos | 2359 | 392.1 |  |  |  |  | 93818.2 | 65217.2 | 81389.3 | 58081 | 57520.8 | 58637.9 | 101369.7 | 83622 | 7112.3 | 15275.2 | 16412.5 | 18394 | 3845.5 |  | 10074.8 | 11230.2 | 93998.2 | 91345.3 | 82266.8 | 104130.4 | 153472.5 | 153762.8 | 91413.1 | 74553.1 | 119743.8 | 188118.2 | 110016.3 | 95054.6 | 195964.1 | 256557.8 | 110753.7 | 153624.5 | 157823 | 137803.7 | 143455.7 | 247272.8 | 130281.3 | 205553.3 | 96111 | 192028.2
 | X - 12671 |  |  | 34276 | LC/MS Neg | 5027 | 281.3 |  |  |  |  | 5621.5 | 5159.1 | 8965.4 | 4632.6 | 6727.4 | 4993.3 | 7309.6 | 9278.3 |  | 3703 | 4530.7 | 2427.1 | 2789.4 |  |  | 2750.8 | 4696.7 | 3786.6 | 6287.5 | 6301.9 | 4169.8 | 8219.6 |  | 2517.6 |  | 7126.8 | 4175.1 | 4562.4 |  | 7335.1 | 3817.5 | 6362.9 | 3480.7 | 3962.5 | 6462.8 | 7547.1 |  | 6744.1 | 5727.9 | 7977.1
 | X - 12800 |  |  | 34483 | LC/MS Pos | 2263 | 417.3 |  |  |  |  | 247071.2 | 198825.5 | 222368.8 | 229253.5 | 270553.9 | 191030 | 246486.9 | 233159.5 | 133590.6 | 140008.1 | 146964.9 | 147631.5 | 209320.3 | 123808.3 | 212717.9 | 206681.6 | 192692.9 | 185341.5 | 161594 | 179257.7 | 179791.6 | 144437.4 | 160306.1 | 169296.3 | 172952.3 | 232355.8 | 155559.8 | 134171 | 107125 | 177112.4 | 112577.6 | 175631.4 | 91868.4 | 129414.1 | 222316.4 | 160470.8 | 132155.8 | 184402.4 | 206885.7 | 150831.7
 | X - 12854 |  |  | 34538 | LC/MS Pos | 1380 | 405.2 |  |  |  |  | 10418 | 8314.6 | 10105 | 10060.6 | 9053.6 | 7441.9 | 12175.6 | 9732.7 | 9961.2 | 11556.2 | 11343.8 | 10051.3 | 13479.1 | 15363.6 | 19080.7 | 20109.9 | 11606.7 | 13626.5 | 8449.1 | 12293.7 | 9888.6 | 7035 | 9442.1 | 11625.2 | 8146.8 | 9084.3 | 9576 | 9860.6 |  | 10628.3 |  | 7897.5 |  | 11150.1 | 12459.4 | 10149.4 | 7973.2 | 15771.2 | 13656 | 7394.5
 | X - 12855 |  |  | 34539 | LC/MS Pos | 1404 | 248.2 |  |  |  |  | 33333.6 | 24688.7 | 28464.7 | 18328.1 | 13653.3 | 25544.1 | 31202.4 | 21154.2 | 13278.3 | 24738.6 | 19616.7 | 19306.4 | 30677.7 | 19166 | 11031.3 | 15628.8 | 13904 | 17882.3 | 18021.3 | 21062.7 | 29696.2 | 26025.9 | 14608 | 11127.4 | 17617.7 | 24378.6 | 20204.7 | 14973.5 | 29078.2 | 38923.3 | 22120.5 | 20867.6 | 43910.2 | 30032.8 | 24643.7 | 35662.2 | 22012.2 | 23341.3 | 15941.3 | 20055
 | X - 12860 |  |  | 34544 | LC/MS Pos | 2264 | 276.2 |  |  |  |  | 7481.4 | 7069 | 6886.7 | 3301.7 | 4980.5 | 9007.2 | 5348.7 | 3475.2 | 3676.9 | 6768.8 |  | 3386.3 | 7706.8 | 5348.7 | 3817.7 | 5078.1 | 4080.3 | 4726.3 | 7102.1 | 5846.6 | 8650.3 | 9390.8 | 3899.1 | 3656.2 | 6374.6 |  | 4721.7 |  | 5514.6 |  | 3889.6 |  | 8861.7 | 5189.5 | 5541 | 8563.9 | 5067.9 |  | 4824.2 | 8158.6
 | X - 12896 |  |  | 34580 | LC/MS Neg | 1541 | 535.3 |  |  |  |  | 49066.2 | 11028.5 | 35344.8 | 16221.6 | 111256.6 | 12844.8 | 43446.7 | 39558.9 | 39962.2 | 29017.2 | 40063 | 23584.1 | 38160.1 | 19775.5 | 95840.2 | 40875.9 | 40764 | 69316.2 | 37496.4 | 31774.5 | 39032.7 | 39951.1 | 53352.8 | 76338.4 | 55383.5 | 76904.2 | 18389.9 | 83300.5 | 37435 | 66979.5 | 17704.8 | 35964.2 | 22710.6 | 66319.9 | 53736.8 | 41197.5 | 44838 | 60095.3 | 58129.6 | 42268
 | X - 12953 |  |  | 34637 | LC/MS Pos | 1536 | 388.2 |  |  |  |  | 293973.2 | 314337.9 | 224633.1 | 204247.5 | 238752.1 | 167864.5 | 256267.4 | 207364.4 | 201462.7 | 195919.1 | 187501.5 | 207934.3 | 284739 | 150310.5 | 284692 | 228554.5 | 177615.5 | 246788.6 | 227170.5 | 167163 | 228702.4 | 194246.3 | 142719.8 | 204934.2 | 165207.5 | 172115.1 | 201277.9 | 268938.8 | 137323 | 203084.3 | 152147.1 | 149486.5 | 137352 | 186463.8 | 228078.5 | 215348.5 | 135482.5 | 219545.6 | 205869.1 | 174670.9
 | X - 12986 |  |  | 34670 | LC/MS Pos | 3856 | 464 |  |  |  |  | 33661.3 | 40612.6 | 26840.4 | 23869.2 | 20458 | 24074.5 | 26785.8 | 15832 | 9292.1 | 23474.7 | 8855.8 | 6763.1 |  | 5418.8 | 7190.6 | 6482.5 | 6672.4 | 16614.9 | 8470.2 | 6991.8 | 11882.5 | 8855.8 | 7007.8 | 20459.8 |  | 7868.4 |  | 13024.7 |  | 8766.2 | 5081.9 |  | 5150.5 | 6461.3 |  | 9747.5 |  | 6225.5 |  | 8697.7
 | X - 12991 |  |  | 34675 | GC/MS | 1709 | 146 |  |  |  |  | 2783908 | 2562829.5 | 2416050.5 | 3513931.5 | 1903896.3 | 2783386.3 | 934902.8 | 2420114.3 | 4152947.5 | 3269341.5 | 3898925.3 | 2881621.3 | 5206889 | 3246404.3 | 2207871.3 | 3142772.5 | 3905826.5 | 3230290.5 | 3143993.3 | 2923795.3 | 5270818.5 | 3411328.3 | 3332701.3 | 3323216.8 | 5126493 | 3345440 | 2658655.8 | 3335448.5 | 3707661.5 | 3287421.5 | 2404815.3 | 3067075.5 | 2397648.5 | 3246561.3 | 2005929.6 | 2861628.3 | 5409628 | 3257016.5 | 6731628 | 2436080
 | X - 12992 |  |  | 34676 | LC/MS Pos | 1480 | 429 |  |  |  |  | 573066.9 | 600914.5 | 581045.7 | 463214.2 | 365723.9 | 667920.1 | 601216.3 | 675458.3 | 360086.8 | 416671.2 | 322742.4 | 316024.6 | 405758.8 | 309877.4 | 348248.9 | 270821.4 | 287496.6 | 322648.8 | 420646.8 | 388655.3 | 265628.1 | 267251.1 | 324667.2 | 350212.8 | 368443.7 | 401971.4 | 377325.5 | 393217.1 | 401109.3 | 302571.9 | 323127.1 | 337279.1 | 270622 | 249143.6 | 315929.8 | 387257.3 | 235697.7 | 325228.6 | 330679 | 358122.8
 | X - 13007 |  |  | 34692 | LC/MS Neg | 4584 | 329.3 |  |  |  |  | 191045.7 | 104103.2 | 183456.2 | 80590.4 | 122521.8 | 114939.7 | 183814.9 | 182108.3 | 27383 | 20151.7 | 40102.9 | 71258.9 | 29627.1 | 5926 | 37290.5 | 22026.8 | 39383.4 | 29516.2 | 61211.5 | 56556.1 | 66715.3 | 87079.9 | 36784.7 | 25299.2 | 39100.3 | 44680.9 | 37636 | 21463.2 | 89597.5 | 43451.7 | 49121.9 | 83684.2 | 71336.3 | 36813.2 | 54400.2 | 86460.5 | 64864.6 | 46966 | 40521.2 | 67810
 | X - 13073 |  |  | 34765 | LC/MS Neg | 5182 | 293.3 |  |  |  |  | 83202.4 | 45730.9 | 63677.1 | 46543.7 | 83039.9 | 39677.7 | 69796.1 | 93725.9 |  |  |  |  | 5973.6 | 4594.4 | 2813.7 |  | 15682.2 | 17400.3 | 13336.6 | 14059.6 | 15414.9 | 11935.6 | 15691.3 | 17761 | 10754.7 | 17433.9 | 8221.1 | 10663.8 | 14155.6 | 14981.8 | 5914.8 | 13895.6 | 8991.5 | 11314.7 | 16653.1 | 15548.6 | 29137.1 | 15552.3 | 15758.8 | 7957.4
 | X - 13084 |  |  | 34776 | LC/MS Neg | 760 | 337.2 |  |  |  |  | 10943.6 | 18074.1 | 12181.7 | 14849.1 | 8544.1 | 18606.8 | 9928.9 | 11330.1 | 8466.9 | 9659.2 | 13992.7 | 8384.1 | 9312.2 | 9255.3 | 10945.3 | 11634.6 | 11085.1 | 9495.3 | 12673.9 | 10703.4 | 11247 | 7123.3 |  | 12208.6 | 7913.6 | 10013.9 | 10426.5 | 11016.6 | 8822 | 9318.2 | 7187.6 | 13797 | 8829.1 | 8159.1 | 10253.6 | 7928.6 | 9233 | 7772.2 | 6049.2 | 9843.9
 | X - 13149 |  |  | 34841 | LC/MS Neg | 6333 | 311.3 |  |  |  |  | 548232.3 | 450616.7 | 166704.4 | 223674.6 | 206267.7 | 344499.8 | 143486.6 | 297826.5 | 339299.9 | 291846 | 315568.1 | 327509.6 | 584049.6 | 1113386.3 | 478780.1 | 355680.9 | 129892.9 | 260477.4 | 661572.9 | 317029.7 | 169697.7 | 260240.9 | 163350.8 | 284521.3 | 569088.2 | 528430.8 | 370224.9 | 417140.9 | 210113.5 | 327358.4 | 277194.7 | 514388.3 | 355153.8 | 234409 | 382415.3 | 496171.9 | 205793.5 | 279674.2 | 457503.8 | 409047.1
 | X - 13176 |  |  | 34868 | LC/MS Pos | 5448 | 500.1 |  |  |  |  |  | 89606.6 |  | 163773.5 |  | 89947.3 |  |  |  |  |  |  |  |  |  |  | 297896.4 | 255830.1 | 447710.5 | 245630.4 | 116667.9 | 262500.2 | 202349.7 | 205807.5 | 155955 | 241235.3 | 332479.5 | 293233.8 | 288911.1 | 293325.1 | 161924.3 | 212081.9 | 62602 | 291120.3 | 374082 | 201137.5 | 24719.8 | 333593.8 | 486457.4 | 253508.8
 | X - 13215 |  |  | 34912 | LC/MS Neg | 5179 | 149.2 |  |  |  |  | 33949.3 | 18779.8 | 12063.2 | 19687.2 | 35901.9 | 23903 | 18424.5 | 24172.8 | 19057.6 | 21480.6 | 20687.5 | 17177.9 | 29940.2 | 12505.1 | 38301.3 | 16904.1 | 15394 | 25900.6 | 30982.7 | 16383.7 | 11923.9 | 20057.9 | 25539.2 | 27055.1 | 45751.7 | 26759.1 | 14753.4 | 25722.4 | 13049.2 | 29870.7 | 11350 | 17052 | 15950.7 | 21055.2 | 26870.3 | 15636.1 | 18644.4 | 16969.8 | 40262.4 | 19642
 | X - 13230 |  |  | 34927 | LC/MS Neg | 674 | 161 |  |  |  |  | 49705.1 | 117458.1 | 55371.8 | 91456.9 | 172429.6 |  | 279760.4 | 83276.4 | 132061.1 | 145966.8 | 235112.6 | 77710.7 | 206635.1 | 199444.2 | 99568.8 | 191709.8 | 74295.7 | 114889 | 105535.4 | 124099.4 | 76182.1 | 92564.8 | 223789.5 | 216913.6 | 240088.3 | 177615.1 | 75073.3 | 120849.1 | 74927.4 | 200037.5 | 125070.7 | 145150.8 | 134466.5 | 81182.7 | 60491.4 | 128565.9 | 214976.1 | 202971 | 200528.5 | 155616.8
 | X - 13387 |  |  | 35087 | LC/MS Pos | 3151 | 778.2 |  |  |  |  | 10832 | 13535.1 | 29592.4 | 42576.6 | 18446.7 | 28949.2 | 34177.2 | 13760 | 5696.2 | 8025.4 | 13821.9 | 9420.8 | 12086.1 |  | 16470.6 | 8972.4 | 4391.1 | 9305.9 | 5249.4 | 7914.3 | 6392.5 | 10778.4 | 9150.2 |  | 12988.1 | 29086.9 | 6408.1 | 9287.7 | 8739.6 | 10008.1 | 4825.2 | 10811.7 | 2305.6 | 9196.9 | 13905.6 | 8671.5 | 5315.3 | 9424.2 | 9694.8 | 6550.3
 | X - 13404 |  |  | 35113 | LC/MS Pos | 2894 | 770.9 |  |  |  |  |  | 30729.1 | 4347.5 | 31354.5 | 15110.1 | 26186.5 |  | 8058.9 | 10145.5 | 87466.6 | 69953.8 | 35977.8 | 53429.8 | 13781.3 | 46861.1 | 59537.6 | 22915.6 | 14389.2 | 25722.8 | 19665.2 | 9441.8 | 9493.6 | 11622.4 | 14420.7 | 11479.5 | 24606.4 | 25268.7 | 32284.8 | 27235.4 | 28437.1 |  | 19057.2 |  | 24393.8 | 17203.1 | 13854.9 |  | 21437.4 | 31705.6 | 9852.1
 | X - 13409 |  |  | 35124 | LC/MS Pos | 2897 | 792.3 |  |  |  |  | 18207 | 51833.4 |  | 62928.1 | 19086.4 | 53068.4 |  | 19545.5 | 25125.3 | 119089.8 | 115190.7 | 66373.8 | 73870.5 | 20613.6 | 32852.6 | 81157.3 | 36605.9 | 22751.6 | 43645.7 | 38560.7 | 17942 | 26417.9 | 18610.2 | 32514 | 18327.5 | 35781.8 | 40687.5 | 46630.6 | 124531.8 | 36632 |  | 31540 |  | 36579.9 | 38512.2 | 17825.1 |  | 40557.9 | 54678 | 19970.7
 | X - 13411 |  |  | 35134 | LC/MS Neg | 3216 | 743.4 |  |  |  |  | 5632.3 | 5750.2 | 5876.5 | 7504.4 |  | 6575 | 7737.6 | 7010.2 |  | 4847.9 | 5735.2 | 5949.2 | 6801.5 | 5023.7 |  | 6301.4 |  | 7043.3 | 5092 | 5453.4 | 6305.3 | 6811.7 |  | 6836.2 |  | 6604.3 |  | 4561.9 | 7490.8 | 5164.9 |  | 6067.5 |  | 5438.4 |  | 6776.2 | 7069.8 | 6426 |  | 6309.3
 | X - 13414 |  |  | 35140 | LC/MS Pos | 2999 | 745.4 |  |  |  |  | 23997.8 | 15279.8 | 18696.6 | 18199.2 | 12188.6 | 14577.8 | 28957.4 | 17361.6 | 7307.4 | 9379.4 | 16094.8 | 15275 | 22975.6 | 8684.3 | 13871.3 | 12846.3 | 8696.1 | 16328.8 | 14499.4 | 12150.3 | 24878.3 | 14264.3 | 13914.8 | 15921.8 | 9073.8 | 15363.1 | 9883.1 | 11033.4 | 22434.7 | 12598.2 | 13886.4 | 12631 | 15579.9 | 12437.4 | 12904.4 | 14149.9 | 17064.1 | 15245.3 | 11401.7 | 13527.5
 | X - 13418 |  |  | 35148 | LC/MS Pos | 3181 | 759.2 |  |  |  |  | 41366 | 44294.7 | 75920.2 | 114570.4 | 53317.4 | 59494.2 | 103675.2 | 36803.3 | 16302.5 | 19259.7 | 29648.3 | 20790.6 | 33279.3 | 5815.9 | 45210.3 | 32673.6 | 20025.5 | 28197.4 | 16635.5 | 11395.5 | 16094.6 | 26999.4 | 22894.2 | 29353.5 | 22453.3 | 49682.3 | 31043.8 | 40070 | 33670.5 | 19957.4 | 14919.4 | 24200.4 | 14656.2 | 20890.9 | 37707.4 | 21626.1 | 14599.6 | 25543.1 | 20006 | 14389.3
 | X - 13420 |  |  | 35152 | LC/MS Pos | 4125 | 769.2 |  |  |  |  |  | 104592.5 |  | 131828 |  | 135575.5 |  | 9188.9 | 22319.2 | 22331.9 | 35771.4 | 12872 | 30088.4 | 12311.7 | 37002.1 | 45718 | 20379.9 | 29847.9 | 40352.3 | 27294.8 | 4952.8 | 15467.6 | 17196.7 |  | 13123.5 | 26878.5 | 9428.5 | 30904.4 | 50007.5 | 21657 | 25935.6 | 18792.4 |  | 25922.9 | 20592.3 | 19127.8 |  | 22163.3 | 39271.6
 | X - 13496 |  |  | 35270 | GC/MS | 2103.4 | 372.2 |  |  |  |  | 322353.8 | 357596.7 | 370608.9 | 319793.9 | 321030.9 | 291323.1 | 392309 | 350449.5 | 167761.3 | 173611 | 146209.3 | 145496.2 | 196211.6 | 204004.7 | 171181.3 | 248445.4 | 212362.4 | 253693.2 | 154555.6 | 179863.4 | 192528.9 | 164917.8 | 197405.4 | 189612.3 | 141094 | 246359.5 | 151137.2 | 232505.2 | 204966 | 232693.9 | 224952.6 | 162756.3 | 121104.2 | 157943.5 | 220734.3 | 181821.5 | 204934.2 | 122415 | 176472.7 | 151659.2
 | X - 13502 |  |  | 35276 | LC/MS Pos | 874 | 306.1 |  |  |  |  | 33062.2 | 40462.8 | 112337.5 | 50930.8 | 41102.1 | 37034.1 | 87525.1 | 32813.7 | 33675.7 | 16652.3 | 36591.3 | 48568 | 41187.7 | 24158.8 | 42071.8 | 31893.1 | 20034.4 | 24801.3 | 24642 | 14553.2 | 23790.6 | 22381.3 | 19224.9 | 26736 | 22833.5 | 35650 | 39568.7 | 27612.2 | 22386.1 | 32442.4 | 15798.8 | 30092 | 10989 | 17391.7 | 35141.2 | 35656.4 | 18152.9 | 17878.8 | 19784.5 | 20888.1
 | X - 13543 |  |  | 35321 | LC/MS Pos | 1096 | 484.1 |  |  |  |  | 4232.6 | 3570.8 | 3875.5 |  | 3750.6 |  | 5360.6 |  | 4243.1 | 3856.9 | 7976.6 | 16897.2 | 11631 | 9583.2 | 7177.4 | 11146.2 | 5818.5 |  | 7604.1 | 9099.4 | 6161.7 | 7891.8 | 2547.7 |  | 5003.9 |  | 5205.2 |  | 2278.5 | 4373.1 | 3886.3 | 5104.5 | 4064.2 | 3625.7 | 6776.6 | 4665 | 3529.5 | 6972.9 | 5231.9 | 3505.8
 | X - 13555 |  |  | 35333 | LC/MS Neg | 1543 | 258 |  |  |  |  |  |  |  |  |  |  |  |  | 7325.6 |  | 6080.3 | 6005.3 | 11799.9 |  | 7126.1 | 2845.7 | 7892.7 |  | 8301.5 | 5697.4 |  | 4918.8 | 5241.9 |  | 6070.4 | 10807.8 | 5608.1 |  |  | 10004.9 |  | 8150.8 |  | 6309.4 | 3907.3 | 4600.2 |  | 6248.8 | 6248.8 | 6861.6
 | X - 13557 |  |  | 35335 | LC/MS Neg | 3611 | 252 |  |  |  |  | 35065.2 | 20094 | 24544.8 | 19740.1 | 25744.4 | 19667.8 | 30691.3 | 36955.1 | 11247.6 | 25617 | 19984.9 | 23250.6 | 7121.6 | 7174.6 | 9788.8 | 11993.9 | 37832.3 | 33778.1 | 52780 | 52198.2 | 55357.8 | 76790.7 | 32767 | 28232.2 | 53522.1 | 61298.1 | 51964.6 | 36132.6 | 103173.7 | 76942.7 | 61006.8 | 81755.3 | 80810.9 | 52240.3 | 60292.7 | 87654.9 | 78318 | 70745.2 | 35255.4 | 95565.7
 | X - 13560 |  |  | 35338 | LC/MS Neg | 5220 | 367.3 |  |  |  |  | 33889.6 | 19690.3 | 15730.6 | 31021.9 | 41927.9 | 20598.5 | 28529.8 | 32175.6 | 39927.4 | 35374 | 42298.7 | 29920.9 | 21929.9 | 26392.8 | 47408.7 |  | 39768.3 | 105983.6 | 37652.4 | 64989.7 | 31049 | 33481.9 | 51156.2 | 99901.2 | 52733.4 | 75848.5 | 16798.8 | 37909.5 | 27490.1 | 35135.3 | 13956.4 | 43385.2 | 28681.3 | 76354.6 | 21350.9 | 31460.4 | 36380.9 | 38083.5 | 56269.3 | 32262.7
 | X - 13709 |  |  | 35518 | LC/MS Pos | 1938 | 302.1 |  |  |  |  | 9533.2 |  | 10165.5 |  | 8058.9 |  | 8583.3 | 6812.8 | 24370.8 | 51493.2 | 28863.5 | 23933.4 | 36462.5 | 27534.2 | 73777.7 | 33367.1 | 53352.3 | 42023.3 | 49863.2 | 47225.6 | 70428.7 | 43038 | 42818.9 | 52148.4 | 44588.1 | 48339.6 | 57701.9 | 60167.6 | 85428.2 | 49168.5 | 65346.2 | 65904.7 | 52026.6 | 61082.1 | 81714.8 | 84189.7 | 67161.1 | 41203.1 | 36914.6 | 27846.9
 | X - 13743 |  |  | 35553 | LC/MS Pos | 2363 | 276.2 |  |  |  |  | 12152.5 | 10534 | 15467.4 | 8376.8 | 9601.8 | 7380.1 | 15948 | 17369.9 | 9211.8 | 10230.2 | 7142.5 | 8300.9 | 10041 | 12308.8 | 10386.2 | 10943.8 | 15940.3 | 12362.8 | 16677.9 | 11348.1 | 21275.1 | 13941.1 | 8207.8 | 10927.6 | 11734.5 | 11437.5 | 10887 | 9841.5 | 11405 | 12387.8 | 8894.7 | 8606.3 | 20665.2 | 15172.3 | 13351 | 15501 | 9379.7 | 16701.3 | 9497.4 | 10080.2
 | X - 13819 |  |  | 35646 | LC/MS Neg | 4636 | 327.3 |  |  |  |  | 8406.4 |  | 12554.3 |  | 5231.7 | 4411.2 | 11485.8 | 5205.4 |  |  |  | 2138 |  |  |  |  |  |  | 1559 |  | 2971.5 | 3253.7 |  |  |  |  |  |  | 3785.6 |  | 2139.2 | 2375 | 3516.2 |  | 1916.2 | 3778.7 | 3250.5
 | X - 13859 |  |  | 35754 | LC/MS Neg | 721 | 286.1 |  |  |  |  | 132072.3 | 109236.5 | 95087 | 110915.8 | 123708.9 | 106522.9 | 91753.9 | 115461.3 | 166673.6 | 158691.2 | 156486.7 | 148853.5 | 153517.4 | 130837 | 146888.2 | 136280 | 157717.2 | 184300.2 | 182264.4 | 149283.9 | 157800 | 143077.8 | 130845.2 | 197563.2 | 162247.5 | 106975.8 | 146897.8 | 169362.3 | 127899.5 | 148763.6 | 116153.2 | 147280.7 | 123317.5 | 169668.3 | 149146.5 | 152577.3 | 150562.2 | 162030.7 | 160257.1 | 130515
 | X - 13872 |  |  | 35767 | LC/MS Neg | 5125 | 339.2 |  |  |  |  | 17440.3 | 6843.8 | 9400.4 | 12297 | 25708.8 | 10534.2 | 14573.2 | 19870.3 | 20153 | 16613 | 22886.1 | 22313.2 | 24418.1 | 19896.4 | 26082.8 | 24727.7 | 27012.1 | 30298.3 | 22574.2 | 16523.7 | 20395.9 | 21412.5 | 28182.2 | 23546.3 | 31564.9 | 22278.5 | 20283.2 | 18442 | 12812.4 | 21583.7 | 15621.5 | 21869.5 | 16294.9 | 26091.8 | 20913 | 16872 | 18597.9 | 23693.1 | 29510 | 19790.2
 | X - 14092 |  |  | 36016 | LC/MS Pos | 970 | 245.2 |  |  |  |  | 11983.6 | 11776.9 | 13967.5 | 12461.1 | 14271.8 | 10637.1 | 12429.3 | 16043.2 | 11857.7 | 13060.7 | 12600.3 | 8280.2 | 13960.2 | 13949.2 | 19189 | 15744 | 16377 | 19522.7 | 11887.6 | 13600.8 | 15233.2 | 12217.5 | 19180.6 | 23268.4 | 13589.9 | 15667.5 | 10757.5 | 21180.1 | 9613.3 | 18663.9 | 10107.7 | 9658 | 8502.7 | 16108.5 | 16454.9 | 13212.6 | 14800.8 | 19907.3 | 14302.4 | 13160.1
 | X - 14567 |  |  | 36494 | LC/MS Neg | 5924 | 219.3 |  |  |  |  | 882444.8 | 322654.3 | 274920.8 | 344351.3 | 515794.7 | 294392.5 | 276385.6 | 351986.6 | 244677.1 | 262935 | 542502.7 | 250870.1 | 670615.1 | 237382.6 | 760742.1 | 295119.4 | 237766.1 | 393258.1 | 768042.3 | 307803.1 | 205202.7 | 327118.2 | 326334.3 | 444925.1 | 754794.4 | 453095.3 | 239723.9 | 415319.4 | 206585.6 | 374734.5 | 212696.8 | 302782.7 | 335040.3 | 389146.1 | 785190.1 | 346910.1 | 273796.8 | 334256.4 | 878508.6 | 239864
 | X - 14619 |  |  | 36546 | LC/MS Pos | 849 | 160.2 |  |  |  |  | 164038.2 | 53543.2 | 51739.7 | 75464.5 | 93738.8 | 62099.6 | 75484.9 | 120680.5 | 40713.4 | 10157.9 | 57146.6 | 73651.4 | 55321.2 | 33342.7 | 82774.9 | 92347.1 | 144756.2 | 97476.3 | 66188.9 | 95010.2 | 52837.3 | 157434.9 | 84782.6 | 107355.3 | 90382.7 | 243123.7 | 111785 | 43386.6 | 74359.3 | 59780.2 | 122375 | 184036.9 | 82513.3 | 73775.9 | 174375.1 | 157230.1 | 25840.8 | 75240.3 | 69787.4 | 82533.7
 | X - 14625 |  |  | 36552 | LC/MS Neg | 742 | 308.1 |  |  |  |  | 13092.1 | 16548.3 | 18626.9 | 13972.1 | 14962.7 | 14415.1 | 16888.9 | 14847.7 | 9771.8 | 9933.9 | 11667.7 | 8967 | 13386.9 | 6395 |  | 13154.4 | 12282.2 | 14687.4 | 15370.5 | 9479.6 | 11754 | 12838.3 |  |  | 8390.5 | 12094.6 | 13397.6 | 17850.9 | 12838.3 |  |  | 11808 | 12410.2 |  | 13359.4 | 13002.3 | 10413.8 | 8179.3 | 9743.3 | 7709.5
 | X - 14629 |  |  | 36556 | LC/MS Neg | 4565 | 296.8 |  |  |  |  | 18629.4 | 23532.4 | 31865.1 | 40515.1 | 30241.4 | 34314.8 | 34022.5 | 30478.8 | 30163.1 | 49695.1 | 29174 | 53097.6 | 33510.1 | 45326.7 | 26263.2 | 26078 | 25504.9 | 39699 | 29183 | 20785.2 | 15739.3 | 24030.1 | 17378 | 29707.7 | 30023.4 | 21143.3 | 28854.1 | 35508.9 | 40089.3 | 29605 | 33893.7 | 42497.7 | 14168.3 | 29061.4 | 30914.8 | 43652.3 | 36463.4 | 19172.9 | 33111.1 | 29091.2
 | X - 14837 |  |  | 36854 | LC/MS Pos | 1497 | 233.1 |  |  |  |  | 13911.6 | 21075.4 | 12736.7 | 22104 | 22638.6 | 18328.3 | 21109.1 | 21881.9 | 28488.6 | 22186 | 26075.2 | 27784.7 | 30577.1 | 30730.3 | 37074.2 | 42323.7 | 23227.4 | 23091.3 | 14700.2 | 20847.4 | 16566.4 | 17313.8 | 29193.8 | 30845.5 | 25575.4 | 43190.6 | 33076.9 | 31298 | 19942.5 | 41608.3 | 13243.3 | 25527.5 |  | 18708.4 | 45688.4 | 19549.8 | 21640.8 | 27608.8 | 18126 | 20601.1
 | X - 14839 |  |  | 36860 | LC/MS Pos | 1919 | 144.2 |  |  |  |  | 31790.3 | 25725.2 | 16008.3 | 37308.5 | 21075.7 | 13808.8 | 15574.2 | 36818 | 12018.1 | 12386.9 |  |  | 14769.1 |  |  | 13655.3 | 9688.7 | 15003.2 |  |  | 15256.4 |  | 17172.7 |  |  | 21259.8 |  | 10771.2 | 9116.2 | 10841.5 | 9823.7 | 26123.6 |  |  | 15237.3 | 18487.1 | 13119.2 | 10138.7 | 3842.7
 | X - 15124 |  |  | 37265 | LC/MS Pos | 1776 | 300 |  |  |  |  | 49322.7 | 82268 | 67807.3 | 98962.4 | 62465.9 | 78474.4 | 64158.5 | 65478.2 | 49644.1 | 31185.5 | 29336.7 | 31668 | 49779.1 | 30967.5 | 89061 | 56268.8 | 67972.1 | 87552.2 | 55653.2 | 45339.6 | 31607.1 | 44387.3 | 51829.3 | 73466.4 | 61767.2 | 76804.4 | 67594.8 | 69804 | 20174.7 | 32365.1 | 35499.1 | 42443 | 12931.6 | 34863.3 | 61124.7 | 57362.1 | 15517.8 | 33983 | 45084.4 | 29337.9
 | X - 15136 |  |  | 37277 | LC/MS Pos | 4063 | 243.1 |  |  |  |  | 59848.1 | 58077.2 | 80000.6 | 61822 | 41030.5 | 60083.7 | 54820.8 | 52191.8 | 41986.3 | 37084.7 | 43536.7 | 39716.2 | 54530.7 | 31787.9 | 54208.9 | 45124.4 | 60902.6 | 53115.1 | 59604.5 | 47131.1 | 65986.6 | 39797 | 47157.1 | 56956.3 | 44840.1 | 58538.6 | 59054.2 | 56523.9 | 48417.6 | 60977.6 | 44121.9 | 51663.4 | 51098 | 42217.2 | 56738.2 | 60134.5 | 49098.2 | 54958.9 | 50606.7 | 47994.4
 | X - 15197 |  |  | 37338 | LC/MS Pos | 1788 | 323.3 |  |  |  |  | 19639.4 | 18717.8 | 17801.6 | 17090 | 17426.9 | 13693 | 17638.9 | 12898.4 | 10959.9 | 22757 | 23357.6 | 19334.2 | 25765.7 | 18336.2 | 34438.3 | 22743.6 | 17158.8 | 44195.6 | 16464.3 | 13245.3 | 20138.6 | 13545.2 | 19379.1 | 60582.8 | 17959 | 20582.5 | 14263.3 | 45583.6 | 15124.3 | 20429 | 12450.1 | 14236.2 | 11473.4 | 11475.2 | 17787.3 | 16516 | 12112.6 | 12971 | 19211.4 | 11820.6
 | X - 15222 |  |  | 37364 | LC/MS Neg | 5138 | 211.2 |  |  |  |  | 24037.1 | 12359.6 | 12926.7 | 19065.8 | 31578.9 | 13447.5 | 15321.6 | 17127.2 | 14470.6 | 11801.7 | 17264.4 | 12026.4 | 19254.1 | 14173.9 | 29507 | 15271.3 | 16738.5 | 19677.3 | 25346.6 | 22296.2 | 13925 | 21747.8 | 21980.6 | 25629.7 | 31000.9 | 21719.8 | 12533.5 | 18101.2 | 14301.7 | 20577.4 | 9576.6 | 17962.6 | 15797.3 | 25756 | 22265.7 | 16431.8 | 17889.8 | 17191.6 | 35670.2 | 16114
 | X - 15255 |  |  | 37397 | LC/MS Pos | 1267 | 250.1 |  |  |  |  | 136298.5 | 56327.7 | 44580.5 | 60615.2 | 126498.6 | 49738.8 | 46715.3 | 81652.6 | 57723.6 | 120745.1 | 46772.1 | 61984.9 | 72876.6 | 56886.7 | 108977.1 | 82502.3 | 78189.4 | 88935.7 | 73917.6 | 67668.6 | 83284.4 | 59360.1 | 106967.4 | 79821.2 | 74824.6 | 114196.9 | 83927.3 | 122279.7 | 75063.2 | 169646.4 | 108380.7 | 113767.9 | 48034.1 | 88835.1 | 86634.3 | 73752.3 | 117462.8 | 95478.4 | 97334.3 | 71389.6
 | X - 15301 |  |  | 37548 | LC/MS Neg | 4991 | 311.1 |  |  |  |  | 13369 | 2728.9 | 3684.4 | 7386.1 | 17834.3 | 6174.2 | 8522.9 | 14129.7 | 9748.2 | 9403.7 | 13019.7 | 10552.7 | 10630.9 | 6971.7 | 13100.7 | 13611.8 | 15883.4 | 17007.8 | 14042.5 | 11490.1 | 15291.8 | 14656.1 | 14769.4 | 17666.2 | 14778.9 | 18198.2 | 9902.6 | 13269.6 | 12071.6 | 13200.1 | 12765.8 | 15330.6 | 12958 | 15308.4 | 14058.7 | 9986.2 | 14075.4 | 13696 | 15417.2 | 11025.5
 | X - 15312 |  |  | 37559 | LC/MS Pos | 3079 | 331.9 |  |  |  |  | 201161.1 | 86159.4 | 72870.2 | 72775.4 | 136764.5 | 83568.6 | 89137.5 | 147436.2 | 115919.1 | 202995.4 | 86538.4 | 102233.4 | 110416.8 | 92634.5 | 146962.5 | 128251.8 | 120748 | 137313.9 | 125430 | 115649.4 | 179611.2 | 97266.3 | 141166.6 | 115843.2 | 106611.1 | 124064.1 | 119026.2 | 192655.8 | 157394.7 | 184281.8 | 155801.8 | 163000.1 | 150860.5 | 147888.4 | 134404.2 | 157901.6 | 178412 | 156041 | 127465.4 | 133617.8
 | X - 15317 |  |  | 37564 | LC/MS Pos | 1595 | 314 |  |  |  |  | 39415 | 27517.9 | 14598.9 | 25808.5 | 45030.5 | 18502.4 | 15833.8 | 33288.4 | 24251.5 | 45106.8 | 19460.3 | 26706.8 | 35300.3 | 27585.6 | 45942.3 | 32449.9 | 32940 | 44878.3 | 30256.4 | 26572.5 | 33740.7 | 21547.4 | 39739.2 | 40220.5 | 27737.6 | 45892.3 | 26444.2 | 54822 | 31700.3 | 56694.5 | 37266.8 | 39917.8 | 17641.6 | 41301.2 | 32798.3 | 29729 | 36198.2 | 41240.4 | 38269.7 | 31451
 | X - 15321 |  |  | 37568 | LC/MS Pos | 3379 | 516.1 |  |  |  |  | 38204.5 | 30562.5 | 46364.1 | 40134.7 | 24116 | 28094.1 | 50384 | 38063.8 | 16648.9 | 12895.6 | 31151.3 | 24373.3 | 25949.4 | 15101.6 | 26801.4 | 38370.3 | 24203.3 | 27746.3 | 19947.2 | 23946 | 25556 | 19888.5 | 16942.2 | 26255.3 | 20237.6 | 36772.7 | 26692.8 | 15595.5 | 18338.4 | 19547.6 | 19684.3 | 22955.2 | 21751 | 19106.4 | 43350.2 | 22814.4 | 14845.3 | 28879.2 | 21358.2 | 21270.1
 | X - 15346 |  |  | 37593 | LC/MS Pos | 4148 | 366.1 |  |  |  |  | 34865.9 | 18113.1 | 11972.3 | 20026.4 | 57488.1 | 15023.3 | 15604.3 | 44878.8 | 44230 | 51096.6 | 71211.2 | 52102.5 | 77493.1 | 108303.1 | 92410.7 | 76328.7 | 58688.1 | 56637.2 | 59841.8 | 53234.1 | 34916 | 36990.6 | 55750.4 | 50126.5 | 41772.7 | 54277.5 | 62134 | 43890.9 | 39504.4 | 36144.5 | 32918.8 | 51334.4 | 23591.2 | 42127.4 | 46318.5 | 39133.7 | 21597.8 | 45669.6 | 66193.8 | 39968.6
 | X - 15347 |  |  | 37594 | LC/MS Pos | 4228 | 312.2 |  |  |  |  | 368514.8 | 127197.3 | 148059.6 | 186345.2 | 320492.3 | 154818 | 242352.3 | 386897.2 | 343139.3 | 96689 | 309489.8 | 525291.1 | 501461.2 | 304034.3 | 491312.2 | 549287.6 | 545613.1 | 448760.4 | 418423 | 479599.2 | 279899.1 | 421914.7 | 294925.6 | 399817.9 | 374542.8 | 673014.3 | 485568.9 | 218435.9 | 292773 | 149437 | 347961.7 | 544063.8 | 307175.9 | 287562 | 407817.1 | 392248.3 | 111221.6 | 304203.8 | 419091.2 | 276111.5
 | X - 15415 |  |  | 37663 | LC/MS Neg | 3086 | 330 |  |  |  |  | 23989.8 | 15026.6 | 16271.8 | 13629.4 | 35894.8 | 13465.2 | 17113 | 22932.7 | 22217.8 | 30706.5 | 16913.5 | 16548.8 | 21739.8 | 13739.8 | 26592.4 | 17247.8 | 21903.7 | 22984.4 | 21573 | 15911 | 20503 | 14341.7 | 29731.9 | 19425.8 | 24271.4 | 23745.6 | 16594.5 | 26332.9 | 27238.8 | 30667.8 | 27092.4 | 23075.4 | 16737.7 | 24296.6 | 21072.1 | 24780.5 | 39578 | 23363.2 | 27038 | 21188.9
 | X - 15494 |  |  | 37742 | LC/MS Neg | 2038 | 572.2 |  |  |  |  | 4476.4 | 4747.6 | 5999.8 | 5970.1 | 6579.8 | 3300 | 4932.1 | 4912.9 |  | 3729.4 |  | 3015.8 |  | 3246.5 | 4140.1 | 3308.4 | 2979.5 | 3351.1 | 3383.1 | 3003.1 |  | 4080 | 3123.5 | 4137.2 |  | 8895.7 |  | 4522.2 | 4378.3 | 3244.5 | 3349.3 | 6312.1 |  | 3447.9 | 3071.9 | 5295.8 | 2745.4 | 3793.8 |  | 3399.8
 | X - 15507 |  |  | 37755 | LC/MS Pos | 1194 | 148.1 |  |  |  |  | 141205.9 | 93638.8 | 153968.3 | 127970.4 | 104622.7 | 122681.3 | 152014.6 | 139507.5 | 111324.5 | 38745.9 | 76586.1 | 111334.9 | 155537.5 | 69850.9 | 137411 | 156827.8 | 130159.7 | 135877.3 | 129005.9 | 106667.3 | 90744.6 | 108356.1 | 78866.4 | 117460.1 | 88390.9 | 123793.4 | 138957 | 88245.4 | 64398.8 | 57900.5 | 75822.6 | 115873 | 84822.1 | 84418.1 | 120748 | 107591 | 36363.9 | 83429.8 | 97640.9 | 73418.8
 | X - 15513 |  |  | 37761 | LC/MS Neg | 1280 | 248.1 |  |  |  |  | 10254 |  | 5712.6 | 5847 | 13206.5 | 4957.3 | 4247.4 | 8655.8 | 5952.6 | 9726.4 | 3957.7 |  | 6197.4 |  | 10911.8 | 7180 | 10227.9 | 9897.5 | 8386.3 |  | 8882 |  | 11265 | 7085.2 | 7264.7 | 15812.9 | 8254.2 | 12200.9 | 7742.7 | 14564 | 12406.7 | 13953.5 | 4424.9 | 7643.1 | 10004.2 | 8634.2 | 11027.6 | 7689.5 | 9551.7 | 8571.3
 | X - 15515 |  |  | 37763 | LC/MS Neg | 1754 | 262.1 |  |  |  |  | 26186.3 | 12000.8 | 11212.4 | 12756 | 33460.9 | 11029.3 | 10697 | 21769.3 | 17228.4 | 31277 | 10423.2 | 14094.1 | 15640.3 | 14617.3 | 29138.2 | 18471.2 | 19559.3 | 20941 | 21168 | 14700.8 | 17510.7 | 9581.3 | 25258.2 | 18271.2 | 18555.6 | 25292.2 | 18186.9 | 25687.4 | 14901.3 | 38317.1 | 24300.8 | 27555.7 | 10003.4 | 18478.8 | 17566.5 | 17869.8 | 27203 | 19081.6 | 22117.8 | 17534.1
 | X - 15520 |  |  | 37768 | LC/MS Pos | 1859 | 478.1 |  |  |  |  | 64803.5 | 50887.3 | 50523.2 | 50349.8 | 46965.7 | 56751.2 | 65634.8 | 72150 | 50265.3 | 21605.5 | 67812.3 | 101459.1 | 75853.8 | 25737 | 69011 | 64012.3 | 56891 | 43090.1 | 77562.6 | 83147.8 | 68739 | 66426 | 48553.5 | 22175 | 54617.4 | 115671.1 | 88999.7 | 52095.6 | 81085.9 | 97270.6 | 62890.1 | 121977 | 81790.1 | 61982.7 | 97573.1 | 113711.7 | 60823.7 | 72995.5 | 57854.3 | 74404.3
 | X - 15523 |  |  | 37771 | LC/MS Neg | 4203 | 309.1 |  |  |  |  | 60092.8 | 27504.3 | 30731 | 38905.1 | 98522 | 20293.4 | 17529.6 | 37702.1 | 4732.7 | 7568.9 | 16032.4 | 6749.2 | 8669.3 | 3786.1 | 14108.5 | 9165.4 | 6723.3 | 8191.6 | 8898 | 6003.4 | 6212.9 | 7213.4 | 6031.5 | 9140.6 | 5570.5 | 5680.7 | 5918.5 | 5880.1 | 6967.9 | 6991.3 | 7745.9 | 8319.7 | 4854.2 | 4912 | 7813.1 | 3838.8 | 5888.4 | 7500.4 | 6364.3 | 6241.1
 | X - 15528 |  |  | 37776 | LC/MS Pos | 2175 | 170.1 |  |  |  |  | 34371.5 | 33460.6 | 14482.3 | 16126.4 | 10588.4 | 11380.2 | 16046.2 | 20754.6 | 6975 |  |  | 20001.2 |  |  |  |  | 19988.2 | 20163.6 | 23253.8 | 24959.3 | 32761 | 22120 | 27330.5 |  | 23310.3 | 28231.5 | 28336.8 | 20277.9 | 40223.8 | 28731.8 | 32455.1 | 30140.7 | 27407.2 | 21476.5 | 26809.5 | 35416.7 | 23539.6 | 29053.5 | 15482.8 | 29125.2
 | X - 15552 |  |  | 37801 | LC/MS Pos | 3258 | 789.1 |  |  |  |  | 126075.1 | 51466 | 79530.1 | 59313 | 115146.6 | 43520.6 | 118760.6 | 56419.1 | 52368.4 | 52471.4 | 81824.6 | 61446.8 | 67448.1 | 30634.5 | 107122.3 | 45230.7 | 46797.4 | 52015 | 49422.7 | 39386.4 | 36741.7 | 34135.7 | 30055.5 | 38205.5 | 58372.4 | 51368.4 | 29881.8 | 54684 | 39395.8 | 50422.8 | 19765.1 | 39133.5 | 26419.3 | 54046.4 | 56300 | 44851.5 | 39919.4 | 67318.8 | 38880.4 | 36738
 | X - 15555 |  |  | 37804 | LC/MS Pos | 3695 | 464 |  |  |  |  | 53610.4 | 45269 | 86321.9 | 35025.6 | 30558.4 | 38392.5 | 65549.4 | 49707.8 | 10639.8 | 28443.2 | 26153 | 16994.4 |  | 7455.2 | 14701.2 | 16310.7 | 17902.8 | 24701.2 | 22959.6 | 17721.2 | 33053.1 | 26769.9 | 13496.2 | 21331.1 | 8010.6 | 10773.2 |  | 16423.1 | 11532.4 | 12640.4 | 13756.2 | 9041.6 | 21258.1 | 18477.7 | 17094.8 | 17474 | 13182.5 | 18072.3 |  | 17733.4
 | X - 15598 |  |  | 37847 | LC/MS Neg | 2468 | 188.1 |  |  |  |  | 2497.8 | 1002.5 |  | 1178.9 | 2713.7 |  |  | 2981.8 | 4778 | 3768.2 | 3643.4 | 3937.5 | 4283.2 | 5385.9 | 4364.7 | 3418 | 5617.5 | 6972.7 | 4726.4 | 4169.6 | 3172.8 | 3887 | 4729.1 | 7524.7 | 5444.8 | 3468.7 | 4664.1 | 5046.6 | 3011 | 4753.3 | 4056.1 | 4476.4 | 2251.6 | 5374.1 | 3512.3 | 4237.3 | 3982.7 | 4855.9 | 4555.6 | 3131.3
 | X - 15650 |  |  | 37899 | LC/MS Neg | 4146 | 150.2 |  |  |  |  | 14767.3 | 9659.1 | 9101.9 | 14832.8 | 13887.2 | 10920.7 | 11043.4 | 13404.9 | 10061.3 | 9517.3 | 9316.2 | 7209.9 | 11095.3 | 7790.2 | 13910 | 10653.4 | 11176.5 | 13761.6 | 14490.2 | 11351 | 9664.1 | 8735.5 | 15628.2 | 14838.1 | 17579.8 | 12578.7 | 9298.1 | 12217 | 9707.4 | 11615.4 | 9725.6 | 10768.5 | 7438.8 | 12755.4 | 12766.5 | 13236.1 | 11199.9 | 9512.1 | 15675.6 | 8392.3
 | X - 15675 |  |  | 37924 | LC/MS Neg | 5116 | 311.2 |  |  |  |  | 78438.1 | 22234.3 | 94714.4 | 28514.7 | 59845.2 | 19984.2 | 66215.5 | 48581.4 | 4491.1 | 7843.5 | 7408.4 | 10099.7 | 4774 | 8568.5 | 8044.9 | 14006.7 | 11972.8 | 11463.1 | 14546.9 | 16437.9 | 27259.8 | 40519.3 | 19107.7 | 15332.3 | 8820.5 | 15852.4 | 7653.2 | 12553.1 | 21799.5 | 16078.7 | 15995.1 | 24171 | 23565.7 | 16878 | 17320.8 | 20562.4 | 53278.9 | 20018.8 | 14352.8 | 20669.7
 | X - 15928 |  |  | 38358 | LC/MS Pos | 2139 | 422 |  |  |  |  | 15116.1 | 10726.8 | 27201 | 17426.2 | 13037.8 | 9946.8 | 26427.7 | 16304.4 |  | 5755.6 |  |  |  |  |  |  | 12510.8 | 19504.2 | 17766.9 | 15500.8 | 30604.3 | 23256.8 | 13740 | 17685.7 | 17190.3 | 23670.3 | 21773.7 | 19499.1 | 29341.3 | 25268.4 | 17238.8 | 18525.6 | 25400.4 | 22191.7 | 25572 | 27565.3 | 17470.7 | 31194 | 21231.4 | 25977.5
 | X - 15931 |  |  | 38361 | LC/MS Pos | 3583 | 460.1 |  |  |  |  | 16061.3 | 10374.5 | 24792.8 | 11026.1 | 12366.3 | 7999.1 | 31777 | 20365.8 |  |  | 4430.3 |  |  |  |  | 2968.9 | 22874.2 | 24934.1 | 27814 | 28194.9 | 32020.3 | 36378.2 | 10220.2 | 15590.2 | 32237.1 | 28063.8 | 24934.1 | 9577.4 | 42864 | 16746.7 | 18751.7 | 29256.2 | 65025.1 | 26588.1 | 32847 | 51744.1 | 14606.1 | 33522.1 | 27998.5 | 43323.8
 | X - 15933 |  |  | 38363 | LC/MS Pos | 4224 | 254.1 |  |  |  |  | 43551.7 | 23622.6 | 25214 | 18052.4 | 21985.5 | 19298.1 | 34168 | 36359.4 | 10340.2 | 23745.8 | 19866.8 | 25204 | 11215.5 | 6144.5 | 13727.1 | 13683 | 34771.4 | 32716.7 | 46662.6 | 65385.9 | 84779.4 | 66927.3 | 30231.2 | 28465.7 | 38434 | 55598.9 | 70159.4 | 36846 | 108822.5 | 71004.9 | 58100.4 | 77953.9 | 113485.9 | 43691.5 | 60942.3 | 83054.2 | 68148.8 | 60893.7 | 27759.6 | 90814.6
 | X - 16063 |  |  | 38505 | LC/MS Neg | 4770 | 341.1 |  |  |  |  | 20608.9 | 11483.4 | 9691 | 12256 | 25877 | 10687.5 | 9856.8 | 20562.9 | 23449.7 | 29096.5 | 25958.1 | 26375.6 | 31060.2 | 37264.2 | 38998.9 | 36208.6 | 21612.1 | 23012 | 28501.7 | 25378.3 | 21746.2 | 18543.6 | 18260.7 | 19392.8 | 18177 | 16771.4 | 19716.1 | 16933.6 | 13735.6 | 21674.3 | 18764 | 24488.7 | 13606.4 | 16020.2 | 18636.2 | 19762.2 | 18694.8 | 25837.2 | 22864.4 | 16550.4
 | X - 16065 |  |  | 38508 | LC/MS Neg | 1364 | 442.2 |  |  |  |  | 7369.5 |  | 3259.5 |  | 9310.2 |  | 5640.5 | 4297.5 | 7083.9 | 4336.7 | 9334.2 | 11317.2 | 8217.7 | 6114.3 | 14139.3 | 8934.6 | 6072.1 | 3620.4 | 7354.1 | 7955.2 | 4909.5 | 6853.8 | 5002.7 | 1931.4 | 6089.8 | 10514.6 | 2924.4 | 3568 | 6871.5 | 11436.3 | 3595.4 | 10250.5 | 5085.9 | 8560.9 | 7740.8 | 5448.3 | 6836.2 | 9378.7 | 7530.3 | 5829.9
 | X - 16103 |  |  | 38546 | LC/MS Neg | 659.1 | 99.3 |  |  |  |  | 163184 | 183412.3 | 163068 | 233539.4 | 225639.8 | 184594.2 | 233224.6 | 145815 | 207391.3 | 160081.9 | 234060.5 | 150375.2 | 144686.7 | 217016 | 180888.5 | 180088.8 | 170933.5 | 177570.5 | 198919.5 | 172904 | 121628.8 | 227734.9 | 256983.1 | 174709.9 | 155987.4 | 164007.6 | 163026.8 | 183695.7 | 225170.8 | 201653.9 | 167971.8 | 187575.5 | 143297.9 | 203342.2 | 182612.6 | 158664.4 | 221817 | 197262.1 | 266437.9 | 164060
 | X - 16186 |  |  | 38744 | LC/MS Pos | 2264.8 | 549.3 |  |  |  |  | 10504.9 | 4198.4 | 8039.5 | 10024.4 | 23479.3 |  | 11702.9 | 5496.4 | 8692.7 | 32714.5 | 23426.6 | 14634.3 | 16748.2 | 24386.4 | 23593.1 | 20217.3 |  |  | 3363.5 | 4923 |  |  | 3886.3 | 9598.8 |  | 7026.8 |  | 7822.1 |  | 15378.8 |  |  |  | 8363 | 3049.8 | 5102.2 |  | 11817.6 | 3344
 | X - 16209 |  |  | 38775 | LC/MS Neg | 5168.9 | 271.2 |  |  |  |  | 13603.9 | 12294.9 | 12590.2 | 14327.7 | 19756.4 | 12773.5 | 13649.8 | 11527.1 | 14086.8 | 14248.2 | 14263.8 | 11859.9 | 14598.7 | 13808.7 | 17350.5 | 17576.4 | 13400.1 | 17666.4 | 14616.7 | 12226.9 | 13748.8 | 12767.1 | 15388.9 | 15401.1 | 14757.2 | 11979.4 | 11616 | 14215 | 13116.7 | 14026.9 | 11491.9 | 14446.6 | 12329.8 | 15768.6 | 15295.5 | 13182.6 | 11950.6 | 16040.3 | 19596.7 | 11262.6
 | X - 16247 |  |  | 38815 | LC/MS Neg | 1086.6 | 208.1 |  |  |  |  |  |  |  |  |  |  | 5733.6 | 9295.6 |  |  |  | 3630.6 |  |  |  |  | 9137 | 6332.9 |  | 9141.7 | 11613.1 | 8275.4 | 7128.5 | 5836.1 |  | 10363.7 | 9300.4 | 7950.9 | 11454.1 | 11376.9 | 10703.2 | 10221.6 |  | 8589.5 |  | 11594.9 | 4930.9 | 9775.8 |  | 13728.1
 | X - 16249 |  |  | 38817 | LC/MS Neg | 3505.5 | 245.2 |  |  |  |  | 22187.6 | 22989 | 28995.3 | 13656.3 | 15334.7 | 21769.7 | 27361.7 | 20291.7 | 8798.7 | 12602.3 | 17590.8 | 15277.1 | 3210.5 | 4851 | 9996.7 | 8132.2 | 11550.4 | 11049.8 | 23393.9 | 18999.6 | 19529 | 22636.4 | 13441.7 | 8396.5 | 8546.8 | 9069.8 | 7859.2 | 6272.3 | 12478.7 | 11082.1 | 10283 | 10881.3 | 14249.1 | 12227.5 | 11871.8 | 20680.4 | 12351.2 | 13037.3 | 10230 | 11378.9
 | X - 16261 |  |  | 38830 | LC/MS Neg | 2251.2 | 415.4 |  |  |  |  | 18592.4 | 18168 | 19176.2 | 21241.2 | 28616.2 | 18862.2 | 18291.4 | 18653 | 17391.1 | 17840.8 | 18035.5 | 13271.9 | 22005.6 |  | 19784.5 | 21171.6 | 15180.1 |  | 17199.4 | 14362.4 | 16474.3 |  |  | 18110.7 | 17840.8 | 19435.8 | 15082.9 | 14683.4 | 12505.4 | 16845.3 | 15096.7 | 15100.8 | 15602.3 | 15632.7 | 20735.8 | 18829.2 | 15445 | 15483.5 | 20627.6 | 15850.4
 | X - 16277 |  |  | 38846 | GC/MS | 1938.6 | 327.2 |  |  |  |  | 29834 |  | 12778.5 |  | 33653.3 |  | 22122 |  | 192799.6 | 200487.4 | 176808.4 | 148709.2 | 204631.3 | 471971.8 | 223424.1 | 158693.8 | 133598.4 | 138377.3 | 119105.6 | 129678.9 | 156392 | 111091.4 | 143346.5 | 134040.8 | 107478.8 | 95229.3 | 106046.7 | 79299.2 | 109456 | 103534 | 66050.8 | 88719.4 | 144660.3 | 72125.9 | 117629.5 | 85953.2 | 121664.7 | 132562.1 | 141966.2 | 55846.1
 | X - 16397 |  |  | 38966 | LC/MS Pos | 2200.8 | 248.1 |  |  |  |  | 98311.1 | 27077.3 | 68910.4 | 66352.8 | 79172.4 | 30143.7 | 85594 | 62296.5 | 56688.1 | 57661.2 | 35057.7 | 46660.6 | 54377.9 | 57482.9 | 79632.4 | 45469.4 | 51450.1 | 37744.9 | 36715.4 | 29156.3 | 32067.5 | 35219 | 47230.1 | 46265.1 | 29937.7 | 69729.8 | 32699.4 | 55479.7 | 41632.7 | 32694.2 | 29954.9 | 36247.4 | 31644.7 | 17573.1 | 41581.6 | 60883.6 | 37439.7 | 24395.4 | 30112.8 | 23300.5
 | X - 16566 |  |  | 39139 | LC/MS Neg | 3027 | 404.2 |  |  |  |  | 3133.4 | 4439.7 | 4394.5 | 8213.3 |  | 3849.8 | 6293 | 5252.8 | 3305.1 |  |  |  |  |  |  |  |  |  |  |  |  |  |  | 2428.9 |  | 2783.5 |  | 2587.9
 | X - 16580 |  |  | 39153 | LC/MS Pos | 1681.8 | 222 |  |  |  |  | 136714.4 | 40981 | 101534.1 | 72108.5 | 85413.8 | 54431.5 | 103921.7 | 129947.3 | 246640.8 | 207126.6 | 215216.1 | 232859.9 | 292666.2 | 271271.3 | 394607.5 | 256701 | 309395.8 | 302985.9 | 241209.9 | 178688.9 | 209778.5 | 209878.3 | 256030.6 | 321608.8 | 173201.2 | 298653.9 | 258741.8 | 270481.3 | 232662.4 | 248825.6 | 220658.6 | 234484.6 | 201383.1 | 185038.8 | 329031.1 | 342491.3 | 222079.6 | 184996.7 | 177014.7 | 137101.9
 | X - 16581 |  |  | 39154 | LC/MS Pos | 2233.2 | 304.1 |  |  |  |  | 141589.9 | 94116.4 | 156488 | 174714.6 | 65481.1 | 91693.5 | 136142.5 | 109270.4 | 110416.1 | 88982.2 | 47335 | 67123.9 | 92301.5 | 60131.2 | 107285.8 | 57368.6 | 79377.8 | 67104.3 | 63637.1 | 107568.8 | 59592.1 | 71191.3 | 64256.5 | 138567.1 | 65913.2 | 154177 | 91539.7 | 202927 | 171900.9 | 92658.4 | 156937.5 | 102307.8 | 53818 | 90653.3 | 129204.4 | 182062.9 | 92050.4 | 64785 | 102177.4 | 78777.6
 | X - 16595 |  |  | 39168 | LC/MS Pos | 4049.8 | 152.1 |  |  |  |  | 15624.7 | 18767.8 | 21880.6 | 22304.9 | 24259.3 | 14655.1 | 20094.4 | 20178.8 | 15237.2 |  | 12832.7 | 13708.4 |  | 19722.3 | 24616.2 | 22707.2 | 26291.6 | 27671 | 22303.3 | 18789.4 | 17462.3 | 29702.9 | 20728.2 | 24063.3 | 24337.7 | 25133.1 | 24239.2 | 18930.4 | 15673.7 | 21456.2 | 18307.7 | 28521.7 | 20795.8 | 46612.2 | 24217.6 | 21018.2 | 23031.7 |  | 25020.1 | 69414.6
 | X - 16606 |  |  | 39179 | LC/MS Neg | 2143.6 | 253.1 |  |  |  |  | 5576.6 | 4860.7 | 6824.4 | 3241 | 5049.7 | 3714 | 6688.9 | 7795.3 |  |  |  | 1286.6 |  |  |  |  |  | 3656.1 | 4555.5 | 6622.7 | 7480 | 9014.9 |  | 3008 | 9252.1 | 12474.4 | 8407.5 | 6505 | 18442.7 | 16630.1 | 8110.7 | 16905.6 | 9144.6 | 9865.3 | 10003.8 | 17084.2 | 10861.1 | 12625.9 | 6787.2 | 14894.8
 | X - 16607 |  |  | 39180 | LC/MS Neg | 4776.5 | 244.2 |  |  |  |  | 7858.4 | 1461.1 |  | 2496.2 | 8266.3 | 2006.5 |  | 6767.9 | 12399.8 | 10205.4 | 13191.4 | 12586.5 | 17308.1 | 15100 | 14364.1 | 7273.1 | 13518.7 | 15653.3 | 15813.8 | 11252.4 | 9044.1 | 10108.3 | 9587 | 16974.3 | 16113.6 | 7461.3 | 6178.7 | 8683.4 | 8448 | 11337 | 7354.1 | 10112.1 | 9358.2 | 11848.6 | 10344.4 | 10126.8 | 9894.5 | 11457.9 | 19118.4 | 9265.9
 | X - 16613 |  |  | 39186 | LC/MS Neg | 1914.2 | 170.1 |  |  |  |  | 10375.2 | 7208.8 | 7968.8 | 5466 | 9319.7 | 5026.3 | 8764.6 | 10688.4 | 1861.4 | 4243.4 | 3862.9 | 10867.9 |  |  | 3000.5 | 3271.6 | 9760.9 | 7629.3 | 11728.8 | 11038.5 | 13258.8 | 11485.9 | 10688.4 | 6753.1 | 12200.7 | 21097.4 | 11602.3 | 8262.4 | 19794.8 | 17380.7 | 13255.3 | 19273.5 | 11127.8 | 7310.9 | 14392.2 | 19078.7 | 15339.8 | 13803.5 | 9936.8 | 19207.5
 | X - 16614 |  |  | 39187 | LC/MS Neg | 1985.1 | 202.1 |  |  |  |  | 9261.9 | 6266.5 | 9104.5 | 6608.9 | 8327.4 | 6701.6 | 8028.2 | 10940.6 |  | 5015.5 | 4111.7 | 4017.2 |  |  |  | 2503.4 | 8702.9 | 6233.7 | 11252 | 10696.5 | 11322.7 | 10280.4 | 7108.8 | 6788.6 | 9621.2 | 17592.7 | 12841.2 | 9621.2 | 16081 | 19282.4 | 12306.6 | 18393.5 | 10078.8 | 8717 | 11955.6 | 17850.4 | 10096.6 | 12723.2 | 8693.4 | 17217.6
 | X - 16617 |  |  | 39190 | LC/MS Neg | 2805.1 | 218.1 |  |  |  |  | 18173.9 | 11005.4 | 14102.2 | 11771.2 | 16010.1 | 10225 | 14949.3 | 19963.9 | 4059 | 10497.1 | 7200.9 | 9863.5 |  | 4045.7 | 5353.2 | 5940.4 | 18998 | 14235 | 22360.1 | 26755.4 | 24183.4 | 23325.3 | 17520.5 | 12727.9 | 19938.2 | 36051.3 | 24960.8 | 19930.1 | 38245.8 | 42225.7 | 26915.3 | 41496.2 | 20300.7 | 18065.8 | 27111.2 | 35836.4 | 30280.1 | 28037.9 | 17746.2 | 35015.2
 | X - 16619 |  |  | 39192 | LC/MS Pos | 1649 | 455.1 |  |  |  |  | 5692 |  | 6313.1 | 7775.9 | 6734.1 | 6447.9 | 4473.1 |  | 6464.4 | 6559.4 | 6484.3 | 8193.2 | 10467.7 | 9220.2 | 8696 | 11527.8 | 4724.4 | 5718.4 | 7388.8 | 8690 | 4030.3 |  |  | 4400.7 | 2816 | 4698 | 4099.7 | 4534.4 |  | 3148.2 | 3090.4 |  | 2960.5 | 4524.8 |  | 3926.6 | 3529.3 | 4500 |  | 2629.2
 | X - 16820 |  |  | 39401 | LC/MS Neg | 1378.2 | 899.4 |  |  |  |  | 7658 | 62094.8 | 92046.4 | 55078.5 | 11121.8 | 74809.7 | 38181.5 | 25364.6 | 18677.5 | 21546.7 | 12779.8 | 12075.1 | 16197.3 | 38583.2 | 14360.3 | 16902.8 |  | 7661.2 | 9299.1 | 14967.8 | 4825.2 | 6211 |  | 5048.5 |  |  | 3939.2 | 7992.2 |  | 4590.1 |  | 4543.1 |  | 6921.2 | 5060.3 | 6410.9 |  | 11950.8 |  | 7150.2
 | X - 16830 |  |  | 39411 | LC/MS Pos | 1332.2 | 991 |  |  |  |  | 20345.4 | 102176 | 90907 | 80666.6 | 8455.5 | 119269.3 | 73315.7 | 64976.3 | 21006.2 | 38801.7 | 16046.2 | 18195.8 | 21844.5 | 62609.4 | 9665.9 | 22403.7 |  | 12347.8 | 7633.7 | 28771.5 | 6682.4 | 17566.2 |  | 8598.7 |  |  |  | 28692.7 |  | 12371.3 |  | 3127.7 |  | 9431.1 |  | 13387 |  | 16514.3 |  | 11699.8
 | X - 16869 |  |  | 39450 | LC/MS Neg | 5179.8 | 330.2 |  |  |  |  | 4384.1 | 8867.4 | 5832.4 | 9654.4 | 10808.1 | 2288.9 |  | 9536 | 11652.6 | 70963.1 | 16198.6 | 11566.1 | 18392.7 | 40133 | 18372.7 | 25245.2 | 19905.4 | 81154.4 | 15879.6 | 11570.8 | 7428.5 | 11600.4 | 11645.5 | 148671.1 | 17959.5 | 14492.1 | 9723.4 | 103282 |  | 15924.1 | 12883.4 | 9460.4 | 4062.4 | 12393.6 | 17496.3 | 13373.3 |  | 16178.9 | 17949.9 | 9348.1
 | X - 16972 |  |  | 39558 | LC/MS Neg | 4447.6 | 369.3 |  |  |  |  |  | 2205.8 | 1129.9 |  | 1831.6 | 3424.7 |  | 3888.4 | 7683.3 | 11204.6 | 8900.6 | 27168.7 | 17196.3 | 8292 | 15921.1 | 23472.9
 | X - 17001 |  |  | 39632 | LC/MS Pos | 1729.5 | 288.2 |  |  |  |  | 15901.7 | 12680.9 | 16882.7 | 13639.9 | 15023.3 | 10823.8 | 15972.9 | 15253.2 | 128140.3 | 124557.5 | 91326.1 | 80225.3 | 128733.1 | 121363.3 | 183829.5 | 129779.1 | 196566.8 | 187856.4 | 150952.6 | 168738.7 | 174602.5 | 157407.3 | 158753.7 | 169513.7 | 146766.7 | 181180.4 | 157541.2 | 211302.8 | 207496.3 | 151184.5 | 206847.5 | 175742.3 | 160587.1 | 203841.3 | 210694.7 | 260089.6 | 188663 | 157309.3 | 130916.1 | 124155.6
 | X - 17002 |  |  | 39633 | LC/MS Pos | 2206.5 | 450.2 |  |  |  |  | 77860.6 | 57722.7 | 70319.6 | 37656.6 | 34970.6 | 52588.2 | 69047 | 65683.1 | 12800.1 | 24793.3 | 24334.3 | 26480.2 | 3762.7 | 5598.4 | 14550.5 | 13064.5 | 62866.8 | 65620.2 | 55612.6 | 67116.9 | 109698.6 | 90548.3 | 60139.4 | 47363.6 | 55560.8 | 53450.7 | 40429.3 | 41482.4 | 48517.7 | 70131 | 49989.4 | 46394.4 | 69429.2 | 61205.1 | 63575.5 | 84725.1 | 63917.9 | 77723.3 | 47138.1 | 71021.5
 | X - 17005 |  |  | 39636 | LC/MS Pos | 3443.9 | 478.2 |  |  |  |  | 55085.6 | 34542.8 | 46023.7 | 31043.4 | 28453.4 | 26490.3 | 43380.7 | 48772.5 | 4678.4 | 7992.7 | 6555.2 | 7135 |  |  |  | 5469.7 | 44950.6 | 44042.5 | 42647.4 | 50554.6 | 69194.5 | 61994.3 | 40575.2 | 38373.4 | 64523.8 | 79957.8 | 63675.7 | 52460.1 | 89312.1 | 97206.4 | 64654.8 | 78335.8 | 84328.5 | 67486.6 | 78149.5 | 112942.8 | 68150 | 86085.9 | 45851.1 | 82746.8
 | X - 17006 |  |  | 39637 | LC/MS Pos | 4283.4 | 250.1 |  |  |  |  | 47970.4 | 43976.5 | 63138 | 51961.9 | 25777.6 | 48236.7 | 63610.3 | 38316.4 |  |  |  |  |  |  |  |  | 7863.4 | 7936.4 | 7189.9 | 9405.6 | 9862.8 | 9879 | 8198.7 | 8355.7 | 6388.5 | 13950.2 | 8418.6 | 9036.5 | 24302.4 | 11303.2 | 10475.9 | 9515.5 | 9895.1 |  | 15054 | 16952.5 | 8965.4 | 8998.8 | 5528.3 | 6850.9
 | X - 17010 |  |  | 39641 | LC/MS Neg | 3169.5 | 189 |  |  |  |  | 35756.3 | 38977 | 49791 | 31760.5 | 23001.4 | 38609.9 | 43004.9 | 41446.9 | 12411.1 | 14728.5 | 18829.9 | 19819.5 | 3478.2 | 5651.5 | 9172.5 | 12788.2 | 20172.9 | 19820.7 | 29127.4 | 27135.8 | 29500.4 | 38316.8 | 20097.5 | 17567.1 | 12396.5 | 13975.8 | 11622 | 10456.5 | 19692.7 | 16899.1 | 12887.8 | 19417.8 | 20990.6 | 20542.5 | 17382.9 | 31780 | 19947.5 | 18855.7 | 11937 | 22450.5
 | X - 17014 |  |  | 39645 | LC/MS Neg | 2768.7 | 169.1 |  |  |  |  | 4969.2 | 18462.1 | 12142.7 | 14294.9 | 4093.8 | 17621.3 | 13592.8 | 11751.7 |  | 3243.6 |  | 1692.1 |  | 2371.1 |  | 3616.2 |  | 1796.3 |  |  |  |  |  | 3566.6 |  | 3153.2 |  | 3844.2 | 3138.7 |  |  | 4186.8 |  |  | 2163.4 | 5319.5 | 848.2 |  | 1243.3 | 3228.6
 | X - 17017 |  |  | 39648 | LC/MS Neg | 4605.1 | 229.1 |  |  |  |  | 15988 | 14211.7 | 17200.1 | 11331.1 | 15006.8 | 16814.8 | 16431 | 19109.8 | 5908.5 | 12718.3 | 12574.7 | 13175.4 | 6009.9 | 6562.7 | 11036.4 | 10579.2 | 13337 | 11716.8 | 13356.3 | 12344 | 14399.2 | 17858.7 | 14307.6 | 10140.7 | 11567.4 | 10468.1 | 6229.5 | 11809.3 | 11578.6 | 16066.4 | 9460 | 10270.2 | 11148.8 | 10831.4 | 12693.3 | 12753.2 | 10771.4 | 11791.6 | 11269.4 | 12930.1
 | X - 17018 |  |  | 39649 | LC/MS Neg | 4030.9 | 227.1 |  |  |  |  | 6561.6 | 7588.7 | 8782.1 | 5025.7 | 5982.2 | 7541.3 | 9207.3 | 9846.8 |  | 5716.8 | 4473.6 | 4149.6 |  |  |  | 2527.3 | 4980.2 | 3220.4 | 4493.3 | 5825.3 | 7005.9 | 8075.1 | 3081.8 | 3052.7 | 2924 | 2824.1 |  |  | 5380.1 | 4844.3 |  | 3430.4 | 3636.2 | 3578.9 | 2410.1 | 8653.7 | 4546.2 | 4248 | 2978.9 | 3702
 | X - 17019 |  |  | 39650 | LC/MS Neg | 4177.3 | 227.1 |  |  |  |  | 24826 | 21366.7 | 29921.3 | 15355.7 | 15474.5 | 19677.6 | 27455.9 | 27314.9 | 3628.1 | 5113.8 | 7126.2 | 7148.1 |  |  | 2532.4 | 2434.2 | 21971.7 | 18843.9 | 34040.6 | 34040.6 | 36048.6 | 38761.6 | 19864.2 | 17542.2 | 47920.7 | 62965.2 | 41130 | 38592.8 | 80339.1 | 76655.7 | 52672.5 | 78006.8 | 52341.2 | 44377.1 | 45775.8 | 79332.8 | 52187.7 | 53313.8 | 34598 | 61532.7
 | X - 17022 |  |  | 39653 | LC/MS Neg | 4682.1 | 329.2 |  |  |  |  | 46291.9 | 25803.5 | 45799.8 | 24183.5 | 51295.3 | 28992.8 | 43400.9 | 46606.9 | 6539 | 4800 | 8943.2 | 12749.4 | 7290.5 |  | 7462 | 6783.4 | 14855.4 | 10746.2 | 16090.6 | 14800 | 17613.5 | 21603 | 14115.3 | 8258.5 | 15793.9 | 12539.6 | 10691.4 | 8430.5 | 21735.9 | 12750.3 | 12899.1 | 22337.8 | 14354.9 | 12786.6 | 14744.5 | 23127.6 | 17662.9 | 15464.9 | 10264 | 16161.5
 | X - 17029 |  |  | 39660 | LC/MS Pos | 1616 | 366.2 |  |  |  |  | 52405 | 36854.7 | 70658 | 30178.4 | 44131.5 | 35447.2 | 90023.2 | 67458.9 | 8935 |  | 18243.4 | 10554.5 | 2482.3 |  | 13083.7 | 7463.3 | 63618.7 | 66754.8 | 55443.3 | 58085.4 | 74686.5 | 74144.3 | 47594.6 | 50217.8 | 96686.5 | 87210.8 | 69583.7 | 54256.4 | 97548.9 | 98638.7 | 67559.4 | 79814.4 | 94685.2 | 63002.3 | 86340.2 | 129456.5 | 60924.1 | 85696.7 | 66138.3 | 103741.1
 | X - 17115 |  |  | 39752 | LC/MS Neg | 1308.7 | 316 |  |  |  |  | 5238.2 | 4274.7 |  | 5936.6 | 9286.7 | 3172.2 |  | 7271.8 |  | 7504.9 |  | 7493 |  | 4729 | 7381.5 | 10510 | 10682.4 | 9445.9 | 5942.2 | 7516.5 | 7116.4 | 6989 | 9150 | 9558.8 | 7639.8 | 14248.9 | 7752.8 | 10074.1 | 6883.3 | 11513.4 | 7299.1 | 10909.8 |  | 7427 | 7835.9 | 7404.9 | 6815.5 | 8075.8 | 8152.4 | 8287.3
 | X - 17434 |  |  | 40259 | GC/MS | 1887.2 | 292.3 |  |  |  |  | 136478.9 | 133797.3 | 127979.6 | 121242.3 | 171571.7 | 136914.5 | 122785 | 154223.9 | 121352.3 | 110272.4 | 161299 | 138684.2 | 106394.6 | 82963 | 112497.6 | 131334.1 | 190910.2 | 133956.6 | 133217.8 | 144982.9 | 128857.5 | 108229.8 | 165930.1 | 181581.5 | 128957 | 342575.3 | 152385.9 | 154145.9 | 275677.9 | 108509.6 | 132962 | 191743.1 | 134536.1 | 87951.1 | 162126.8 | 199779 | 168030.2 | 102735.8 | 73324.2 | 123270.4
 | X - 17501 |  |  | 40331 | LC/MS Neg | 5051.6 | 287.3 |  |  |  |  | 6050.7 | 3036.4 | 4051.2 |  | 5279 |  | 4587.9 | 4975.2 | 4830.5 | 5749 | 6373.6 | 7210.1 |  | 8140.1 |  | 4478 | 13657 | 15099.1 | 17548.6 | 16011.9 | 12125.5 | 15123.5 | 8599.6 | 9803.3 | 6679.1 | 9874.4 | 10208.2 | 6931.1 | 11819.4 | 10170.3 | 10615.2 | 16474 | 11788.2 | 9307.2 | 9469.5 | 13569.7 | 11040.3 | 13179.3 | 14280 | 15215.2