#METABOLOMICS WORKBENCH darren.creek@monash.edu_20170123_183939 DATATRACK_ID:831 STUDY_ID:ST000546 ANALYSIS_ID:AN000832 PROJECT_ID:PR000400 VERSION 1 CREATED_ON February 1, 2017, 10:00 am #PROJECT PR:PROJECT_TITLE Multi-omics based identification of specific biochemical changes associated with PR:PROJECT_TITLE PfKelch13-mutant artemisinin resistant Plasmodium falciparum PR:PROJECT_SUMMARY None PR:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University PR:DEPARTMENT Drug Delivery, Disposition and Dynamics PR:LABORATORY Creek lab PR:LAST_NAME Creek PR:FIRST_NAME Darren PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia PR:EMAIL Darren.Creek@monash.edu PR:PHONE N/A PR:FUNDING_SOURCE NHMRC #STUDY ST:STUDY_TITLE Multi-omics based identification of specific biochemical changes associated with ST:STUDY_TITLE PfKelch13-mutant artemisinin resistant Plasmodium ST:STUDY_TYPE Cell type comparison ST:STUDY_SUMMARY Two clonaly artemisinin resistant parasitised red blood cells (trophozoite ST:STUDY_SUMMARY stage) were compared with artemsinin sensitive parasitised red blood cells by ST:STUDY_SUMMARY metabolomics analysis. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University ST:DEPARTMENT Drug Delivery, Disposition and Dynamics ST:LABORATORY Creek lab ST:LAST_NAME Creek ST:FIRST_NAME Darren ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia ST:EMAIL Darren.Creek@monash.edu ST:PHONE N/A ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 13 #SUBJECT SU:SUBJECT_TYPE Cells SU:SUBJECT_SPECIES Plasmodium falciparum SU:TAXONOMY_ID 5833 SU:GENOTYPE_STRAIN Cam3.IIR539T (Cambodian isolate, artemisinin resistant) R1 | Cam3.IIC580Y SU:GENOTYPE_STRAIN (Cambodian isolate, artemisinin resistant) R2 | Cam3.IIrev (Cambodian isolate, SU:GENOTYPE_STRAIN artemisinin sensitive) S | uninfected red blood cells SU:CELL_STRAIN_DETAILS Artemisinin resistant strain (R1) | Artemisinin resistant strain (R2) | SU:CELL_STRAIN_DETAILS Artemisinin sensitive strain (S) | uninfected red blood cells SU:CELL_PRIMARY_IMMORTALIZED Primary | Primary | Primary | Primary SU:CELL_COUNTS 5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample (purified SU:CELL_COUNTS infected cells) | 5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per SU:CELL_COUNTS sample #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Cam3.IIR539T R1_60exp1 Artemisinin resistant:Resistant | PfKelch13 mutation:R539T SUBJECT_SAMPLE_FACTORS Cam3.IIR539T R1_60exp2 Artemisinin resistant:Resistant | PfKelch13 mutation:R539T SUBJECT_SAMPLE_FACTORS Cam3.IIR539T R1_60exp3 Artemisinin resistant:Resistant | PfKelch13 mutation:R539T SUBJECT_SAMPLE_FACTORS Cam3.IIC580Y R2_60exp1 Artemisinin resistant:Resistant | PfKelch13 mutation:C580Y SUBJECT_SAMPLE_FACTORS Cam3.IIC580Y R2_60exp2 Artemisinin resistant:Resistant | PfKelch13 mutation:C580Y SUBJECT_SAMPLE_FACTORS Cam3.IIC580Y R2_60exp3 Artemisinin resistant:Resistant | PfKelch13 mutation:C580Y SUBJECT_SAMPLE_FACTORS Cam3.IIrev S_60exp1 Artemisinin resistant:Sensitive | PfKelch13 mutation:WT SUBJECT_SAMPLE_FACTORS Cam3.IIrev S_60exp2 Artemisinin resistant:Sensitive | PfKelch13 mutation:WT SUBJECT_SAMPLE_FACTORS Cam3.IIrev S_60exp3 Artemisinin resistant:Sensitive | PfKelch13 mutation:WT SUBJECT_SAMPLE_FACTORS Uninfected red blood cells URBCS_exp1 Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control SUBJECT_SAMPLE_FACTORS Uninfected red blood cells URBCS_exp2 Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control SUBJECT_SAMPLE_FACTORS Uninfected red blood cells URBCS_exp3 Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control SUBJECT_SAMPLE_FACTORS Uninfected red blood cells URBCS_exp4 Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control #COLLECTION CO:COLLECTION_SUMMARY None CO:SAMPLE_TYPE Cell CO:COLLECTION_METHOD Plasmodium falciparum parasites (two clonal artemisnin resistant #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolism was quenched by washing with ice cold PBS (1 mL). Cells were then SP:SAMPLEPREP_SUMMARY pelleted by centrifugation (6000 xg for 3 min) and metabolites were extracted SP:SAMPLEPREP_SUMMARY from 5 x 107 uninfected red blood cells and 5 x 107 parasitised red blood cells SP:SAMPLEPREP_SUMMARY reticulocytes by addition of 140 µL methanol containing internal standards SP:SAMPLEPREP_SUMMARY (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for 1 hour at 4 °C with automatic SP:SAMPLEPREP_SUMMARY vortex. After mixing, cellular debris was removed by centrifugation (16,000 rpm SP:SAMPLEPREP_SUMMARY for 10 mins) and the supernatant was kept at -20 °C prior to analysis. SP:PROCESSING_METHOD Lysis with automatic vortex at 4°C SP:PROCESSING_STORAGE_CONDITIONS On ice or 4°C SP:EXTRACTION_METHOD Methanol SP:EXTRACT_STORAGE -20°C SP:SAMPLE_SPIKING Internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in SP:SAMPLE_SPIKING extraction solvent SP:CELL_TYPE Artemisinin resistant and sensitive parasitised red blood cells and uninfected SP:CELL_TYPE red blood cells #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargeted HILIC method CH:CHROMATOGRAPHY_TYPE HILIC MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ZIC-pHILIC (Merck Sequant) column CH:FLOW_GRADIENT linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- CH:FLOW_GRADIENT 5%, 24min- 80%, 32min- 80%. CH:FLOW_RATE 300 μL/min CH:COLUMN_TEMPERATURE 25°C CH:SOLVENT_A 20 mM ammonium carbonate in water CH:SOLVENT_B 100% acetonitrile CH:INJECTION_TEMPERATURE 4 °C CH:INTERNAL_STANDARD internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) CH:SAMPLE_INJECTION 10 μL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Creek lab AN:OPERATOR_NAME Ghizal Siddiqui AN:DETECTOR_TYPE Orbitrap AN:SOFTWARE_VERSION Xcalibur AN:ACQUISITION_DATE 02/09/2016 to 05/09/2016 AN:DATA_FORMAT .raw #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 300°C MS:CAPILLARY_VOLTAGE +50 V MS:FRAGMENTATION_METHOD None MS:SPRAY_VOLTAGE 4kV #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples R1_60exp1 R1_60exp2 R1_60exp3 R2_60exp1 R2_60exp2 R2_60exp3 S_60exp1 S_60exp2 S_60exp3 URBCS_exp1 URBCS_exp2 URBCS_exp3 URBCS_exp4 Factors Artemisinin resistant:Resistant | PfKelch13 mutation:R539T Artemisinin resistant:Resistant | PfKelch13 mutation:R539T Artemisinin resistant:Resistant | PfKelch13 mutation:R539T Artemisinin resistant:Resistant | PfKelch13 mutation:C580Y Artemisinin resistant:Resistant | PfKelch13 mutation:C580Y Artemisinin resistant:Resistant | PfKelch13 mutation:C580Y Artemisinin resistant:Sensitive | PfKelch13 mutation:WT Artemisinin resistant:Sensitive | PfKelch13 mutation:WT Artemisinin resistant:Sensitive | PfKelch13 mutation:WT Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control Artemisinin resistant:Uinfected red blood cells | PfKelch13 mutation:Control alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 1617527 975064 1500132 2087677 1930609 1492636 2006518 1293805 2189651 12397101 10687560 11404209 13933505 epsilon-aminocaproamide 604311 567577 603965 738634 793639 641649 801569 556852 570704 466993 335623 472252 342155 gamma-thiomethyl glutamate 47253 78241 62949 52491 28185 34922 74793 77010 37394 104056 138957 226306 82004 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 1406880 777044 630212 774967 654493 539417 456823 1349899 782627 (S)-1-Pyrroline-5-carboxylate 51810 35828 43692 42412 39403 42530 61931 39597 33372 223280 260910 260905 213767 (S)-2-Acetolactate 49356 44211 60725 48482 48111 51531 70141 45302 42411 354868 249003 241816 285149 (S)-AMPA 152501 124411 137901 78289 83856 85770 110368 101420 91273 42160 29752 (S,S)-Np-Histidinylalanine 178050 145609 83300 72743 99282 109470 58481 156401 137681 [FA (5:2)] 2,4-pentadienoic acid 159664 152191 177673 159753 36881 196468 226481 203713 87167 1290535 944772 1288874 996375 [FA oxo(21:0)] 2-oxo-heneicosanoic acid 263517 389277 325379 274646 699840 460121 321918 276788 318108 65066 73159 414695 216133 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 496982 746099 593563 514630 507584 754214 565003 397046 487424 812623 885222 1088686 823864 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 484236.665 825907.4744 653304.2542 527433.3989 534446.1878 974849.3872 605776.3458 501820.8411 589192.2812 977087.7659 1130028.891 1175014.806 1215503.482 [PC(18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 248738.4645 584318.7213 529152.9114 389549.8296 257052.2914 395524.5378 552039.7891 349120.0503 568367.3027 1299605.563 759016.5384 1464835.116 1308728.537 [PI(36:0) 78917.29468 86890.00223 80375.25711 85780.87261 103126.9889 92184.4413 91845.9215 93701.23236 73509.18933 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 171455.775 254921.8801 251166.041 219251.5101 247391.9552 266712.6981 213524.4187 115862.7689 136477.5518 723056.2341 707085.284 759576.7279 672841.6045 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one 228319.0714 248656.3383 318430.1637 295057.8907 182852.8565 389273.7248 348785.0603 273380.7019 285148.822 1H-Imidazole-4-ethanamine 229607.5285 385090.2476 320469.3065 315305.7408 462438.6986 583070.7909 383687.1679 403465.7464 276606.6843 672022.7116 697983.3877 1140175.313 806917.191 2,3-Dimethylmaleate 257752.6546 199576.6406 383016.5264 336220.8302 90076.01522 294791.3818 450756.4077 256298.1578 271301.9015 2798558.714 2837922.296 3082875.341 3779257.156 2-Amino-9,10-epoxy-8-oxodecanoic acid 99060.66006 89478.94027 103231.2026 104767.9438 76305.30661 57809.59433 123498.0024 94838.573 55196.04933 510612.0778 524949.674 207024.7632 285167.9954 2-Aminoacrylate 82577.06954 211793.2472 108303.0145 226269.27 172082.3909 171407.1248 156021.5435 121721.9635 214333.5387 19648.90691 19788.24432 25303.63745 2-Oxobutanoate 21740.42597 27165.15986 29795.41458 31300.65263 32543.75725 36191.4716 47754.10552 19792.83818 305815.0038 264991.171 271549.09 255250.8817 3,3'',4'',5,7-Pentahydroxy-8-methoxyflavone 2961097.251 3244479.349 3512756.173 272239.1089 384472.3699 3326519.825 256338.7315 232051.0442 237504.1653 1710001.279 1892139.783 1269599.309 1033308.323 3,4-Dihydroxy-L-phenylalanine 473649.2148 785709.6199 647738.2035 612845.7471 893190.4755 790445.3629 921175.1088 453098.0842 555381.1398 1493991.219 2119431.256 1493364.447 1017347.742 3,5/4-Trihydroxycyclohexa-1,2-dione 27097.59574 31643.82159 50328.98661 46369.66323 56710.45033 48568.48537 53595.30781 36296.24291 37462.98665 221792.1413 247106.8726 247532.8645 151636.516 3-Butynoate 88473.13609 94744.40402 101156.8852 104172.0432 74541.90697 130432.0127 155796.6649 101425.0041 89123.46256 660119.0576 448135.088 490510.8389 364343.6336 3-Carbamoyl-2-phenylpropionaldehyde 296178.4734 413754.6497 433797.9845 244387.6311 324443.5531 437450.8893 592338.8309 242769.2781 308334.4633 981091.3399 741983.0776 1051431.813 626898.2571 3-deoxy-D-galactose 18605.74035 22625.29158 61763.11806 43084.47918 55193.334 58406.75624 50504.99851 38017.77699 470779.4552 399266.0278 395453.1319 415802.7835 3-Ethylmalate 446066.0164 377907.3802 475167.0669 478122.0528 609090.7895 418572.4997 553380.6746 363763.107 336833.0041 3324480.438 2941542.18 2720594.951 3339255.35 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 53761.0248 30613.58741 50491.97901 56884.69482 50775.29455 32334.47051 47306.28864 37029.23314 40923.38315 257793.6994 177168.8685 116748.009 253499.1474 3-Methyl-2-oxobutanoic acid 32999.99817 27127.43187 35096.16812 35573.70513 66967.03979 77277.57904 76191.82925 29382.59366 397145.7156 358209.6765 553837.5587 417890.5102 3-Methyleneoxindole 154371.4884 115907.1431 104544.0377 131782.2971 170042.3677 147974.4458 142659.796 79235.27273 112931.466 366270.0687 253439.3363 351274.7619 333190.2987 3-nitro-2-pentanol 336649.6483 380438.95 433791.9093 474679.6128 524841.624 447939.3125 573656.5322 443985.9065 297167.5148 206678.8985 498551.861 498477.692 679407.555 3-propylphosphoenolpyruvate 43984.15652 43726.92896 62977.15958 45454.99883 63756.90658 41517.63208 66245.69934 39120.04053 36509.8961 170107.5622 195128.8978 235687.7649 348848.5931 3-ureidoacrylate 93366.20348 90677.78433 79857.84396 55022.38976 29471.72534 55984.43626 50773.81726 46674.46459 58133.33464 4-(Trimethylammonio)but-2-enoate 2589678.186 4048905.912 3035985.311 3094770.564 2113661.797 2893729.902 3551615.352 2910894.932 1971278.996 17693259.89 17723367.85 24016810.85 8249341.935 4-Aminobutanal 775716.8704 639156.6642 820379.2387 963743.994 1091861.529 775504.3032 905574.904 631990.4633 588794.4955 637307.5088 622485.012 662754.5411 806323.3274 4-Aminobutanoate 15088209.44 7361844.488 11376045.36 10163871.34 30604068.55 8068411.794 14403314.09 17115418.92 8755884.259 1169025.829 1359476.022 2032416.869 2128052.713 4-Hydroxy-4-methylglutamate 349243.0315 244637.8162 300666.8762 430734.2463 461268.4541 414237.8164 198059.7451 226630.3781 360966.2262 674125.4449 742164.0632 748368.5101 502317.0936 4-Trimethylammoniobutanoate 2177042 2437114 2337645 2208499 2756910 2350675 2815721 2106499 2020875 13775467 14578899 13471454 12836894 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 113638 78616 92463 89922 78167 93985 62969 83488 93854 5-6-Dihydrouridine 67627 59768 59796 52042 68680 74668 51386 42169 64776 5-Acetamidopentanoate 874401 553138 817617 735084 374921 395356 1194294 734971 323242 5102115 5497032 2632098 1626338 5-Aminolevulinate 26456756 26764672 37012204 34363565 40284947 32777923 47641731 33885072 41204161 86317832 82756693 94704587 99864537 5-Guanidino-2-oxopentanoate 90528 192801 259369 154589 247863 159128 230029 145941 363606 400211 297356 468035 272067 5-Hydroxytryptophan 365152 397138 454497 456887 541637 373602 521265 994642 534996 932730 1133446 951963 1333026 5''-Methylthioadenosine 3389368 3549581 3725593 3431850 5038834 3993415 4113405 3703154 2985867 1987211 2020383 3114951 3160074 5-Nitro-2-(3-phenylpropylamino)benzoic acid 509973 802841 572273 560509 779452 642019 596536 353408 583672 2323425 1307379 1993343 808833 6,7-Dimethyl-8-(1-D-ribityl)lumazine 861840 711458 758962 794633 851878 841684 400642 694249 1049797 6-Acetyl-D-glucose 155261 159105 157012 166049 155267 176148 211255 184308 81620 1128612 904452 959084 776704 6-deoxy-5-ketofructose-1-phosphate 727229 665318 1092651 952708 756702 973425 1289802 743041 825163 7704665 7782759 9147969 9626721 6-Hydroxyl-1,6-dihydropurine ribonucleoside 214317 315636 296439 168881 368671 224170 169665 233064 215320 286913 186542 327624 274797 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 151923 97171 184456 184997 147849 104301 196251 158556 118681 471901 491337 239102 318480 Acetone cyanohydrin 856956 433984 686558 566210 1763309 454028 857462 988881 443100 860205 864883 1079619 1141250 Adenine 549379 432916 604272 574057 657928 471304 382799 392790 527281 1066344 974650 1063799 930415 ADP 2646619 1895347 2378465 2282092 2677605 2232605 2313968 1470912 1878312 16429456 15293551 14406390 20723523 aeruginosin A 23301 39312 32086 57103 45179 46443 32264 22829 27258 32774 45628 37629 80308 Ala-Ala-Ala-Asp 96344 82318 47970 65235 50378 45104 25348 86359 49310 Ala-Ala-Asp-Tyr 285331 232255 219777 220741 158069 191217 190883 226532 211512 Ala-Ala-Gln-Ser 78079 73237 53150 58503 74165 47460 47900 72607 62319 30181 33837 46153 34751 Ala-Ala-Ser 578392 400017 311378 395095 292073 231668 198050 659181 462660 Ala-Asn-Asn-Asp 85285 93317 95989 131230 121925 109755 64748 48957 77698 Ala-Asn-Pro 493869 258692 191105 226415 179617 155503 198753 330285 221702 Ala-Asp-Asp 132957 84460 165113 124656 126072 112389 99379 109213 93307 89193 103953 188366 112794 Ala-Asp-Cys-Ser 163975.9621 164574.6379 179910.2881 243537.3312 191565.8914 241620.8829 175937.9819 185541.6491 204427.2719 148628.0138 144795.4599 89793.60342 131177.8882 Ala-Asp-Gly-Arg 57569.41019 60971.10896 46342.24267 45085.19726 48686.62908 53049.00484 50640.74338 103220.9008 97686.40925 Ala-Asp-Gly-Pro 793403.4083 563277.3376 498496.6722 356718.8782 234799.713 254459.8219 409357.7668 605281.2253 470339.7979 Ala-Asp-Pro 3246172.204 2277955.264 2384456.227 1735376.166 1438643.881 1215265.681 1447867.758 2164884.173 2010854.673 Ala-Asp-Ser 432596.1549 226509.3911 248736.4475 380692.977 558004.343 274249.4535 356199.6125 231482.4481 321017.2513 448972.3544 348180.6755 250414.4828 498592.2646 Ala-Glu-Gln-Glu 195182.1644 214152.6638 104773.8785 93916.98607 125812.145 102812.151 72224.8972 166863.9485 154972.1959 Ala-Glu-Glu-His 5448520.075 3544269.565 5139534.933 4145281.148 2904403.006 3531594.585 2683204.768 3030458.883 4267573.84 Ala-Gly-Gly 85555.62385 76791.48564 65837.39797 56510.91878 39312.2362 42918.51894 30473.33859 106973.6643 109045.3181 Ala-Gly-Pro 1152072.15 1066816.037 816767.5446 617706.5917 576844.6311 669346.066 564531.9327 914181.3108 929772.9096 66371.09256 Ala-Gly-Ser 718006.6958 595860.5182 563469.4131 458883.2964 363177.1445 413633.3553 373625.4682 757163.7662 486146.7443 Ala-Leu-Asn-Ser 179363.5619 189815.4509 167071.7634 218737.5523 179138.4048 175218.9569 215435.8778 259361.5368 296165.3707 Ala-Leu-Lys-Asp 206017.0573 180394.2006 142076.6256 216702.3917 179670.8897 184531.0782 161030.6768 241019.6209 213595.7726 165029.1128 181213.3518 200821.7643 155257.7146 Ala-Leu-Thr-Ala 1674610.242 2072658.688 2114579.312 1868947.719 2230450.67 2609265.91 1834834.488 1927491.584 2051193.547 3454756.859 3485686.556 5659710.943 3888181.708 Ala-Leu-Trp-Ser 3038425.11 2711902.93 1404716.218 1345764.728 1359500.257 1047603.454 901153.8867 2686920.01 1420697.313 Ala-Lys-Asp-Gly 109654.6181 123821.8766 114867.2564 115954.8993 106481.189 138713.9833 98129.97313 136098.4562 151624.0589 Ala-Lys-Lys-Asp 817154.3717 670966.2272 344620.9045 371189.9926 459624.998 276575.4451 261932.4609 587871.9053 354209.9394 Ala-Pro 34891484.33 21960756.44 23553220.68 20058857.19 12491456.55 12669927.9 16249892.82 30340969.9 18321135.97 183532.8563 192086.2449 294287.0269 199053.5845 Ala-Pro-Ser-Ser 44288.37647 53360.06136 51468.22262 54632.10248 89969.31936 42749.74909 45115.40473 45405.56063 50389.53333 Ala-Thr-Ala-Asp 104448.4164 107005.5404 103724.44 85560.83184 113634.1337 105954.5078 98563.98647 110043.3171 98784.19432 123045.9 173763.4962 168358.4828 121540.5193 Ala-Thr-Ala-Ser 38756.59374 65421.39857 53278.02943 47364.90083 71606.1585 57721.75974 46060.23751 49500.66301 40445.27 116110.2408 102622.1299 111701.5113 84380.28187 Ala-Thr-Asp-Asp 418823.678 188452.9053 269857.7213 155282.5609 66474.89627 108457.2027 117533.053 170574.7069 203200.8733 Ala-Thr-Thr-Ala 111271.3125 88062.80882 84688.5825 81588.75463 79943.92515 89529.79394 85182.48442 105069.1891 116658.6721 Ala-Val-Asp-Ser 64206.1595 75684.96198 64254.41111 62209.27861 86871.42596 70048.26307 68025.22418 53726.0219 91488.05139 135540.0468 102871.0856 146861.9334 117433.9956 Aloesin 79243.46918 92974.90984 100371.5526 103893.9148 147205.179 144164.5269 133876.8149 29218.11042 1012786.129 855462.8362 1195146.983 1012321.676 AMP 8434728.193 6106542.071 7851073.561 4979961.386 4918232.302 7311998.188 6647683.425 5921243.413 6953202.205 48024562.56 49739774.28 42582997.96 51890396.91 Amurensine 76941.34665 151491.2794 156389.1627 75281.49097 101026.2224 117213.9115 176634.5268 202946.1879 252957.7262 Asn-Asn 63542.02289 106748.3145 80388.89298 85958.08493 83652.7472 123734.0293 63892.98489 61348.2823 93970.5389 Asn-Asn-Asp 105383.6692 99181.76752 79351.21274 101551.9474 260686.3294 112740.8675 81268.56466 77848.66309 112148.0466 Asn-Asn-Gln-Ser 44604.77292 63436.19123 38640.221 57318.39867 81413.74511 73893.08979 62725.19219 33771.23238 45677.64951 154215.5295 154330.6921 293631.8342 210126.8503 Asn-Asp 5815247.388 4665539.31 4538494.662 2917841.495 2652833.073 2834348.912 3000665.198 4176724.95 3862890.114 173639.2039 147707.5326 315594.3615 152813.5729 Asn-Asp-Pro 120263.368 77676.46182 81228.04323 82777.02681 55407.37427 61238.13257 83707.90476 134034.5166 90015.04861 Asn-Leu-Pro-Pro 490380.0351 659015.1617 190135.9276 140166.0206 371521.8523 323788.1624 136105.6149 482450.0011 918969.8775 Asn-Lys-Gly-Pro 200263.4005 134983.6592 105102.6923 98725.69208 94363.78692 97463.08549 84400.27558 106000.9475 88063.78325 Asn-Pro 14040417.12 8484837.715 8438568.862 7475016.486 6254198.264 5183397.038 6041465.785 10459422.67 8498358.251 2242890.987 2452886.238 2582709.5 2189235.856 Asn-Thr-Cys-His 99138.85974 69128.72382 108783.6257 62313.11885 78011.65909 70854.68072 64121.87411 83205.74737 113054.5037 Asn-Val-Asn-Asn 15454936.75 21149705.77 15381695.14 17423779.44 22953051.41 19666753.75 21174102.76 14478952.87 17364610.8 15671173.05 16722855.14 17714527.15 15160301.62 Asp-Arg 104238.5223 162471.0045 122050.2209 105173.9273 150451.909 131813.2751 114647.4083 116058.6535 118123.6387 257044.8558 261076.1068 285148.822 146693.6447 Aspartyl-L-proline 41387796.72 28885881.34 39842863.11 29900065.94 22172335.38 25528959.19 26221417.95 23382428.37 27592072.24 723559.2282 237743.5476 613651.3409 566747.8228 Asp-Asp-Gln-Pro 64189.21476 62920.53065 55043.74487 56406.45677 44526.44951 63899.31976 51300.64521 104581.4158 146530.9877 Asp-Cys-Cys-Ser 2340788.48 935828.625 3732524.813 4327373.087 3432260.731 2370668.16 2836892.438 2416278.558 4341152.7 1683415.576 1148499.875 809847.8199 1616139.16 Asp-Gly-Arg 94060.39864 123529.1087 115235.7512 103726.0882 158669.1526 150041.8187 126865.2003 88383.12106 106539.0612 407719.1366 358928.7057 474093.0705 401717.1362 Asp-Leu-Lys-Asp 473265.5918 447735.9569 469127.8155 503769.762 354524.9079 372581.0948 376803.8149 511506.018 375734.2392 156659.6281 146268.6814 121147.4715 229628.4175 Asp-Lys-Asp-Pro 377156.3499 223308.0805 236547.5055 216507.8026 218389.4523 143311.8158 133381.9497 315479.635 240582.9347 Asp-Met-Asp-Gly 43715.02124 123775.6603 116873.2775 107311.5293 77677.75307 180090.3989 118504.8537 89630.5416 172188.7911 194288.8467 408539.659 Asp-Ser-Ser 36892.52208 56729.43585 62130.16494 47509.54442 67189.14165 47992.5818 73163.31509 51989.89146 76438.55919 162336.084 199833.0494 145096.2959 133444.9825 Asp-Thr-Cys-Cys 148726.1471 62673.05782 79235.30761 73152.44731 91517.71714 74522.88782 92128.58266 185276.8275 93030.90809 78776.03572 55569.9773 50167.44574 112893.2671 Asp-Val-Pro-Ser 1168300.489 1135844.871 875318.528 1099066.328 938720.7612 1050220.172 698627.1331 949294.5004 944964.5527 ATP 526259.6206 469664.8562 492755.6748 880369.5289 635076.0932 557414.8172 774108.6546 300111.037 298374.3461 1236184.309 1156205.966 2190205.613 1671863.817 Avenic acid A 329077.7116 314482.2629 366454.3662 302589.2387 297047.7395 328318.4496 364261.6983 344700.5661 254390.3066 930295.0966 1073857.518 1017900.47 832944.896 Benzene-1,2,4-triol 61624.8208 56595.53938 65813.90233 67609.25117 61956.19725 66023.77828 97810.36113 60343.19039 57482.53537 465544.8568 570362.6328 500799.0508 594434.7355 Brunfelsamidine 598762.8216 308654.1621 319735.4047 349253.2055 234139.1053 241742.7561 259957.5834 483729.3895 346961.0421 48547.89601 73681.39463 46257.34591 CDP-choline 1996194.208 3436209.542 1719991.966 1858823.374 2011599.375 3385173.397 2316168.009 1931750.557 1936198.435 167624.8779 138114.4247 1184980.718 156961.7451 CDP-ethanolamine 2220502.969 1803569.235 1961983.684 2074071.314 1930728.515 1716689.03 2113047.58 2500633.37 2074466.172 231954.3805 Choline 3952430.07 10481270.12 5447683.696 16993562.66 12335313.34 19036409.08 11202577.62 4754283.033 7468254.221 7600499.97 7668484.625 8022395.795 17786331.02 Choline phosphate 255661326.6 334402427.6 298020343.3 472162911.9 373962980.5 457630231.4 403169689.2 344901623.6 382610068.4 4862345.413 3611537.476 7530034.991 10868353.07 Cohibin A 131229.0713 118093.1586 109461.1897 127496.5314 121925.3624 163371.6781 127922.7032 144838.071 142597.8068 59993.99857 58443.37496 168913.286 Convicine 119664.7839 287578.0747 222460.9204 185521.4729 225279.247 331869.1023 189131.8447 118963.1693 260763.2245 949721.1901 485135.4324 1096912.903 609754.4369 Corydaline 2554052.2 1987735.601 3462659.915 4643124.237 3507386.693 3122978.064 3985971.909 3649866.974 3936468.973 3335998.119 2085549.787 1824220.501 2722668.729 Creatine 176029110.1 149108545.1 161828251 145735932.9 99931652.41 114722730.2 212972080.1 170289774.1 104849874.5 1055276572 791834337.6 907869516.4 907266059.2 Creatinine 353414.4237 345757.1369 448332.2844 339194.334 575741.1036 541558.5698 508244.958 148118.2906 2320282.096 2037172.854 3187342.507 1435695.506 Cytidine 116913.8461 132883.7691 120993.5639 80193.99517 76945.43887 103420.0987 91041.21708 89775.95716 142027.8695 90103.20178 87589.27917 dCMP 79723.51356 173212.5615 108561.8379 62329.74351 116882.9615 195259.3475 111128.7141 117631.2677 158627.4557 190759.1706 158507.0398 446449.093 225346.6694 D-erythro-D-galacto-octitol 54332.93934 76974.18653 49747.60828 68049.58902 87357.69002 54464.27144 83488.57546 45918.78345 39342.67067 544953.5105 464351.389 390698.6337 371961.6701 D-Erythrose 4-phosphate 126766.18 56462.20343 103962.5175 259292.3064 108672.1954 121468.7281 82475.03456 60064.23417 57226.81433 538829.9838 468371.708 117229.0904 407782.6933 DG(P-32:1) 168272.5982 212829.5204 229024.3779 167013.9505 264190.3293 201356.3366 182287.4813 132204.6579 126239.3639 168211.6781 151514.1036 412334.0969 89359.82352 Diacetyl 1390989.101 773084.6805 961511.8996 1014051.796 3076264.564 677709.3216 1431077.587 1682226.01 863871.1765 43631.02103 40664.29777 38802.87196 31706.32773 dibenzothiophene-5-oxide 57711.38197 63765.99251 63703.73858 56773.74175 72875.00504 56911.86533 83290.66451 51457.81358 29179.3838 375079.8509 401999.3034 422520.8282 286975.5159 Dieporeticenin 233586.2415 292745.5007 172880.8735 209926.948 185917.0327 229776.4505 241023.2267 365811.6357 263093.168 1160705.109 Dihydroclavaminic acid 402713.0524 242412.7299 290707.7293 197084.389 239515.2135 175818.1981 160452.9382 412071.2148 293169.3316 Dihydroferuloylglycine 345648.9401 646352.9845 468769.7104 418111.518 583274.218 577936.4365 705014.0642 540017.0751 560536.6266 1007351.376 1410990.546 1656475.746 922784.735 dihydrothymidine 57628577.72 38930431.87 40697401.73 32750252.09 20220545.29 20423167.35 28314207.18 35311356.71 33331223.27 94129.67537 216276.1191 129347.2296 Dihydrozeatin-O-glucoside 7282156.639 4629226.7 3894986.491 3732303.158 2517689.566 2494977.172 2936230.988 6267009.452 4010047.833 EPC(d35:1) 1378561.105 1805589.063 1665922.103 1430252.311 2094463.209 1710705.326 1975087.529 935658.6764 972263.2293 5663107.601 7039757.441 7488020.051 6083416.779 EPC(d38:1) 304124.0463 535449.6824 445423.0144 362135.7108 625442.3013 507899.2735 481768.6973 308539.0571 284792.1025 1468337.256 2040948.181 2380539.478 1695408.269 Epsilon-(gamma-Glutamyl)-lysine 335681.7174 325401.8318 270199.7538 293006.3281 187640.1584 285148.822 331168.6223 395109.8509 318084.0531 Ethanolamine phosphate 2475412.504 2312083.184 1856848.195 2017041.24 1977401.085 1698013.966 2210638.342 3770548.83 2270955.757 34913.65839 45098.23219 FA oxo(19:0) 654969.8726 903053.9896 538252.9468 739137.7639 919160.0185 867324.4053 651137.3599 564120.5878 557956.3079 82471.97209 100407.0663 742447.1314 352565.4162 Febrifugine 945033 740380 442389 645088 401639 396582 285149 328773 497344 Furfural 100780 93433 178745 154943 162275 125750 132276 101578 129912 581363 475069 363582 469321 gamma-Glutamyl-gamma-aminobutyraldehyde 6391533 4511210 4023299 3570198 3256792 3203947 3747692 6699217 4010048 Gamma-Glutamylglutamine 615401 326706 309496 436796 329255 323587 247112 459811 390288 142850 79636 93111 Gammaglutamylornithine 3757835 2919341 2376957 2612436 2123768 1680346 1900713 4365296 2543614 365933 409715 544527 403378 gamma-Glutamyl-Se-methylselenocysteine 779289 883814 667044 791661 1622479 813184 972609 620343 741873 2863711 2718423 4038459 3079386 gamma-L-Glutamyl-L-cysteine 630801 568358 592314 524395 462788 771935 306141 346140 398439 163022 184819 100208 180954 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 90004 79853 94363 59636 141052 95655 104793 99216 90028 238949 206923 274618 147970 GDP 138782 62429 137165 171548 125341 99223 127599 124741 92510 637123 490721 275888 400789 GDP-3,6-dideoxy-D-galactose 364264 384382 714710 404778 396391 392599 391582 336057 496659 529081 390311 264905 300938 GDP-L-fucose 56442 40414 48799 77073 86808 69792 64513 41553 51227 320726 289424 293602 418688 Glu-Ala-Asp 170697 84945 178544 172082 134767 83881 114241 172362 121306 Glu-Ala-Glu 518739 445105 683946 449814 402445 406954 371607 364409 469842 Glu-Ala-Pro 1166025 736378 707602 472099 455679 345128 463245 951416 700236 Glu-Ala-Ser 589550 433979 494444 572311 1143393 446173 516258 512945 462354 636760 438404 754971 887022 Glu-Ala-Val 1027491 653953 417165 417920 387908 280206 299794 755637 576802 Glu-Arg 177565 131773 64572 112222 105245 106283 72047 188073 102166 Glu-Asp-Val 144293 127170 122808 95360 74190 62855 80240 113593 99411 90676 Glu-Glu 993840 886903 1198861 924651 678463 1052792 758847 1180068 940156 23938 Glu-Glu-Gln-His 138892 120522 104461 86784 91908 74043 63150 131875 91765 Glu-Glu-Lys-Pro 534383 364518 308214 303902 227058 148277 179605 546573 326979 Glu-Glu-Pro 3973642 3168337 2777990 2138140 1716101 1350073 2015486 4667842 2790502 Glu-Ser-Val 1617069 1017890 953101 891418 737182 675388 562556 1140646 905491 Glutathione 68106501 70499019 74238043 72061310 80960253 71228948 58290335 37299511 30719174 222429553 204390452 277641147 200708139 Glutathione disulfide 13254573 5682864 11376045 19359755 22640765 9959446 11633446 25673128 20381344 69635616 66748490 24016811 94806040 Glu-Thr 6758260 6216540 6836309 6560806 5325363 5336978 5426803 6958542 5481625 2919242 1991458 1940465 3056823 Glycerone phosphate 556891 440966 893561 936137 187166 890848 1034485 1023499 608464 10582914 9501108 8704538 10595422 Glycerophosphoglycerol 1186707 693336 742608 1300840 763072 1180449 686083 916943 822942 112406 215973 118765 GMP 502186 255738 329650 169601 222227 288987 155993 462075 352521 270061 274106 160144 292949 Guanine 1536037 932012 698917 696288 420821 715261 673797 1671084 1255641 463215 752455 1036961 1008508 Heme 130562 233062 166151 104780 249855 181203 206180 48060 161411 536500 450154 1726182 405274 Hercynine 3318896 1750144 3926451 2414908 3992349 1198895 5496191 2923945 2881433 17187738 24155235 9570453 15279867 Hexylamine 340041 387326 326363 360032 448962 415875 350263 240499 332943 625287 691131 879964 760825 Histidinyl-Histidine 125475 135253 63503 125618 115293 117762 62755 137024 103162 213814 Hydroxybutyrylcarnitine 104495 49889 122989 95152 78575 63341 106720 94649 49106 612153 469260 238980 614979 Hypaphorine 3749516 1549940 3849516 4577493 1610174 1209885 4351450 2795034 1530029 25528846 19581463 7705973 14124981 Hypoxanthine 119972221 124777025 169839551 172086710 163950367 162628925 173578401 172018604 160034019 460024757 671772814 1039025150 902370739 Ile-Ala 342620 389864 388010 350681 362311 363144 492592 442241 298314 2628016 2648194 2484565 2049084 Ile-Cys-Gly 695783 162464 501807 654248 865585 248542 447963 447636 246426 3437639 4464506 1106891 8076557 Ile-Lys 100206 82070 46319 41759 58391 49024 25715 49571 50268 Ile-Lys-Pro 1247321 1114331 1412494 1262543 1123665 1207274 1163305 1038477 935532 3266622 2975869 2871995 2188804 Ile-Lys-Ser 344992 262973 268066 799695 685163 296599 306956 870412 440562 251801 299064 186050 376420 Ile-Ser-Val 37066 34968 19850 18277 17509 27280 31908 39864 IMP 2839995 2342278 3975851 4025975 2265428 2937596 4967238 3666031 2631601 30457683 22583001 13417283 21539410 Indole 93385 90799 113058 135903 140596 101727 155318 77734 110763 332115 230344 266611 269705 Indoleacrylicacid 3152870 3103880 3229207 3384933 4087163 3146739 4572086 2053562 3264656 8483642 7804486 10233713 7262058 Inosine 723678 368016 855474 1140117 332864 548339 763038 1393604 1211771 2592857 1138993 1927997 1991675 Isolinderanolide 212799 343263 139931 250330 302621 285770 197320 166767 180372 Isoquinoline 26784 34474 23213 52934 25091 13764 37256 125577 60046 64209 102949 Isovalerylglutamicacid 165667 104724 119472 98995 87453 80075 90718 132926 98550 67051 Kievitone hydrate 797762 861417 1173778 1452667 1014506 1188725 1365492 1637831 1700189 643322 548799 952745 749317 L-2-Aminoadipate 181333 203974 265843 292210 338033 284905 317215 223005 251158 368127 285149 673885 769410 L-Alanine 2111564 1869685 1836162 1558925 2358280 1726775 1907539 1774359 1255348 6936911 5173615 6165525 5101184 L-Arginine 11944832 11853817 13619209 19951303 19986330 14182755 13049156 9422125 10374619 18577923 24298166 18225523 32635470 L-Asparagine 13516521 16033848 16129416 14573593 19049471 14813100 16065235 13225551 12508406 40947259 41449812 52121589 47647786 L-beta-aspartyl-L-asparticacid 2363101 1825922 2597857 1933525 2020942 1987710 1949337 1017463 1590998 343693 321420 356909 234933 L-beta-aspartyl-L-glutamicacid 2388517.253 2212330.503 2488104.819 1764142.072 1679104.127 1911806.235 1604532.575 1273530.985 2021511.835 203195.7353 190221.852 331490.7542 231580.86 L-beta-aspartyl-L-threonine 1616229.218 1268085.356 957580.4211 1373479.023 994803.8878 849379.6744 1021340.387 1161800.687 1140017.326 290204.1971 338200.6507 224329.5753 295345.5706 L-Citrulline 3006357.95 1977658.296 2726538.985 2465541.691 1864224.781 1937403.744 4068404.723 2989954.985 1772559.236 18451542.46 21725418.65 19247515.08 13416179.72 L-Cystine 2456551.457 2770088.017 4056456.37 4089877.831 5369305.043 4026738.519 5214626.305 4014372.668 3670795.579 410542.4359 516247.938 614256.0728 385590.2679 Leu-Pro 298930.0415 392921.9946 360097.4668 328922.169 532298.8772 361534.2257 499815.0034 266306.5178 295224.1362 2094441.061 1874559.703 2153377.707 1979172.352 L-gamma-glutamyl-L-isoleucine 1087430.961 1146270.303 1012556.362 1201481.717 926725.84 862447.8225 970157.8409 900870.9932 1163145.829 768042.2953 619817.3503 618348.6183 899365.4199 L-gamma-glutamyl-L-valine 685011.3882 425526.0363 423672.5364 669659.2335 442920.6514 396713.8012 485372.0648 371634.9031 379083.7788 775620.6976 632716.2816 498933.5961 855103.87 L-Glutamate 66534812.45 56960712.01 69965349.42 73136851.95 79633035.52 60197916.12 70169991.7 65695547.36 57391510.27 152920317.6 140071778.1 122468702.1 181126857.1 L-Glutamine 134117417.2 149108545.1 143135218.7 150575871.7 203766885 147500653.1 136031299.7 124043566.4 129130898.1 379141283.4 291577987.1 345773943.4 248029570.1 L-Histidine 64439227.81 41737914.94 53942750.32 51841121.53 74480309.69 49671160.11 56197545.99 60509056.78 47090469.96 81515375.92 74609661.41 94534255.46 80120078.25 L-Leucine 18860261.8 17905503.12 23339586.03 25544121.09 24904841.5 19729788.21 28683522.92 25716349.13 24023497.57 59525181.49 64604534.41 57401881.25 57112072.07 L-Lysine 5198592.268 4377825.013 5607909.687 5646595.187 4269794.937 4190675.409 3737703.092 5661918.884 3639954.264 5744368.32 6465243.038 5674170.425 7062021.936 L-Lysine 1,6-lactam 23725.99856 112350.2083 61391.58572 53564.89596 30779.3332 33823.08855 50165.38881 62606.72883 75968.26379 L-Methionine 9901637.444 10418881.61 12924896.61 13874491.03 13662530.6 12165652.16 18158024.17 14565394.38 12434827.22 38419650.05 34732083.76 42753329.95 35246307.33 L-Methionine S-oxide 249174.2315 414755.4394 415383.5452 417431.7755 533526.8947 419951.2211 447093.7188 494823.2388 862394.2648 1002170.489 1546877.322 1632508.864 1704784.337 L-Ornithine 3629463.803 3450368.615 4523291.351 3668159.181 5170365.326 3369910.231 4244830.855 3175044.41 3474208.318 17693259.89 21010766.72 16354431.31 30350986.87 L-Phenylalanine 6391533.165 6068619.837 5607909.687 6507028.74 7885231.948 6232066.483 6586130.8 6050905.678 5923098.175 27677313.69 27442634.08 35429054.3 32309115.06 L-Pipecolate 8958624.354 5775353.275 6569265.633 2915142.96 2097388.552 4066784.001 2278146.029 5791581.149 3097543.422 73379.18171 63589.32109 86134.95207 83309.10544 L-Proline 31014652.73 46666607.43 39415593.8 45818086.66 33726932.69 39018335.16 52196625.41 54458151.1 41939949.81 92636853.57 87902187.3 119062062.3 85341753.41 L-proline amide 29708.54481 21911.79851 34161.02623 29953.31157 30478.90696 36040.74944 65571.16912 79015.15751 69537.60371 301583.4908 202945.5149 199330.8937 320794.6334 L-Serine 6705870.861 6675570.849 7210169.597 7475016.486 8509804.776 6996825.853 8678920.027 5661918.884 6695676.198 19336205.45 14721829.74 15507930.7 18112685.71 L-Threonine 6391533.165 6040052.761 7957890.889 6722137.128 7534624.088 7438067.122 8432709.529 6828879.265 7137149.354 11821201.84 13980915.78 13888411.57 14710400.46 L-Tryptophan 3235059.58 3154121.13 3338421.216 3833889.976 4067542.25 3317910.578 4572470.55 2033275.246 3219585.732 8799989.88 8671469.307 10175357.25 8189426.477 L-Tyrosine 17602911.01 15659516.66 23072542.71 18284212.99 22874979.81 22062063.5 21481865.88 16899315.14 20418133.46 63316594.32 71322262.54 47522625.72 45526480.31 Lys-Asn 78344.02948 119448.9 99541.77387 69778.02691 109619.6919 113012.4869 60247.83851 77793.95508 85857.79707 Lys-Gly 563719.7348 437316.8803 358446.9722 407905.5325 403884.1421 379542.7002 277715.6309 497487.4742 442686.2873 Lys-Gly-His 343803.8433 261726.4782 162705.2713 120094.2316 94721.4281 115064.6232 119507.0457 326857.0936 293830.9435 Lys-His 578577.168 401180.284 299919.8558 424815.9759 349918.4637 303806.4333 242382.8281 613425.2041 405505.1882 LysoPC(16:0) 5553299.307 8547226.227 8278342.871 5372910.634 2619604.628 10148549.21 9048235.772 4840724.542 6916412.776 27298172.4 26156260.61 29637766.58 27087439.9 LysoPC(18:1(9Z)) 879600.5676 1392096.562 1528066.731 1027347.78 780155.5291 1210706.792 1217951.164 1283227.561 1552389.583 2276538.828 2157510.591 2454054.553 2566005.828 LysoPC(18:3(6Z,9Z,12Z)) 318904.0083 316902.3718 300213.47 288307.9912 284435.331 360621.0145 288604.4564 336553.4044 795368.6663 780507.9085 802064.9787 742810.1139 LysoPC(20:4) 197202.177 212318.9679 277336.5699 266515.5621 231948.2453 291501.7705 321318.6059 283706.6265 378451.7364 873009.0603 589109.8288 862404.1818 991473.628 LysoPC(22:5) 132819.3417 110131.9848 163879.177 81108.28987 86286.48352 94574.46273 95463.11965 138473.8497 146783.1458 296986.607 LysoPC(O-18:0) 249392.8435 253679.2959 306373.692 310444.829 420392.651 292584.1905 281563.8818 207862.0895 289948.532 426699.1468 512952.2313 471266.0384 415995.6132 LysoPE(20:0) 386281.1803 938497.5275 705064.3927 618418.0627 275777.8631 928752.6754 794487.5744 443205.1235 508185.6361 2678355.762 2503867.542 2696948.612 2368375.009 Lys-Pro 1763579.335 1798357.298 1111864.298 1195248.817 978723.3821 1091827.175 843582.2553 1551351.511 1295148.694 Lys-Ser 602043.1974 453868.5527 314267.626 499432.5047 488799.3803 385478.459 235034.0218 677487.2771 480830.1658 75025.15349 45262.49948 158494.3975 106791.8748 Lys-Ser-Tyr 59636.8559 60703.472 50625.36714 67936.926 74380.45123 48959.75213 21449.02419 38190.77742 46511.86421 Lys-Thr 115631.4874 108864.9131 60135.05509 54687.58528 54502.89645 72634.11416 49419.54892 140631.9352 118581.3452 Lys-Thr-Ser 190529.5899 186016.049 252551.9457 244814.1003 273513.7866 222632.8725 214035.6902 127079.041 157055.8802 644345.3189 762998.3109 793812.4468 853932.4606 Lys-Val 829728.2725 781516.176 498469.6341 720887.8339 600523.8948 710481.1774 417501.4099 908894.9803 750046.8425 MES 52013.10667 44461.07603 60206.08028 52112.23373 45948.96902 57081.6989 42402.56899 39452.31021 49049.54734 114214.1197 127834.2237 161378.7435 145254.7647 Met-Ala-Gly 627848.2267 350658.8853 705896.4329 600572.9397 1033460.066 271688.8162 991950.0859 549783.6151 525592.1408 3784346.272 4375290.28 1646701.777 3363990.181 Methacholine 2801226.408 1291263.156 2875560.106 2865404.254 1660887.289 1165347.032 3328334.131 2779828.641 1219953.399 17946020.75 18580950.16 6620200.27 8075425.885 Methyl 2-diazoacetamidohexonate 367911.1871 237456.7229 297408.4803 323982.9779 439596.2161 192886.9075 308003.6577 142874.1184 1594682.14 979284.1441 1220724.141 1714670.029 Met-Ser 398354.3346 385439.2723 363062.8827 238024.7418 539808.6823 452750.103 516510.5757 414028.2236 404600.95 561194.4618 345391.6347 449066.7232 466626.689 Montecristin 838446.1011 1047375.542 733411.7753 831039.865 1000062.01 907278.9598 939284.5064 1323091.36 1021064.224 467123.4274 506817.2573 552853.9979 561415.391 Muramic acid 887935.8865 813558.0582 905560.0488 1001618.464 1046082 812482.2126 757125.2854 618640.5446 646174.0492 2530838.366 2616841.684 2582120.364 2224699.19 Mycosporine 269941.3935 416483.1333 271264.1551 262550.5599 433357.1727 395058.1221 349764.8242 199810.4681 359213.3938 1124299.638 1182038.132 1465993.906 1446309.377 N-(L-Arginino)succinate 246191.0685 261764.2232 203143.2571 237435.4288 600084.4981 216889.4279 206533.0985 177162.9276 220949.0829 640515.3996 535977.1552 638797.2933 795030.0781 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine 70892.13048 144167.7746 124064.0364 58573.79983 144933.9422 149061.6327 76256.07477 18999.80331 115641.0305 N2-(D-1-Carboxyethyl)-L-arginine 188627.6668 169341.1203 158936.7393 268835.1699 190556.6451 153203.4799 189766.9523 231446.4939 192996.6812 278978.7716 215811.885 295341.2755 284161.4716 N2-(D-1-Carboxyethyl)-L-lysine 534843.7247 524926.456 390720.9264 977868.8847 722502.2849 366727.0445 547141.8929 959079.8954 540121.0224 265809.9903 294589.3294 278214.4736 371496.9206 N2-Acetyl-L-aminoadipate 212585.7984 188198.8866 222819.5429 159497.156 192888.3512 184388.5415 216493.0633 172547.0185 128605.5336 344793.4527 381998.4739 289347.3726 164863.468 N2-Fructopyranosylarginine 29805.29779 10852.77665 32756.43471 40333.27651 67106.70902 32327.52687 26845.53992 27566.35952 67638.72878 24878.6799 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 88635.78133 59872.52524 40767.90116 54966.30611 59562.77806 53376.33594 44643.1326 58426.93067 71186.04034 N4-(Acetyl-beta-D-glucosaminyl)asparagine 163956.0213 320704.5033 202155.5807 171140.5697 176779.4347 267122.8161 241993.3538 200119.5775 186994.2443 405205.8644 413255.92 863443.9522 300456.8716 N5-(L-1-Carboxyethyl)-L-ornithine 296031.717 326271.2158 308711.6229 309377.757 385908.8386 301412.7782 352026.7678 294829.5418 288226.0509 944592.9093 996611.1481 709164.2602 695112.151 N5-acetyl-N5-hydroxy-L-ornithine 412954.8622 236615.0239 398664.9978 498519.3696 286271.7113 384115.0234 480069.4601 418561.7836 750469.553 2713284.785 2245806.015 2027746.366 3434826.895 N6,N6,N6-Trimethyl-L-lysine 2726960.198 3409493.533 3390596.94 2062172.055 4051371.279 3909157.176 2357557.994 1896970.167 3112523.342 2300957.107 1872926.724 3451556.17 2815135.417 N6-Acetyl-L-lysine 120556.4142 73128.59267 160034.1872 140730.1171 139004.9407 110009.1014 189910.1007 138833.5466 168410.0524 785605.9362 915976.6136 586194.3561 1471145.785 N-acetyl -D- glucosaminitol 63627.86411 230104.0807 79303.00309 76365.14992 170857.0449 156456.6198 120299.6126 50462.21334 127571.6471 339894.3944 357602.1999 930470.6555 1059265.964 N-Acetyl-aspartyl-glutamate 89707.16532 68337.64235 103114.2043 77618.33272 80427.18838 105777.2135 60582.67035 77143.52326 101390.5185 N-Acetyl-D-glucosamine 135561.6025 279747.3806 139712.6496 164441.4223 149561.9415 168809.8093 159006.7689 111297.0027 150680.0306 775746.1302 657167.8294 1195987.039 1438186.102 N-Acetyllactosamine 1101345.119 576167.1162 1066600.188 1079776.013 339282.5252 585070.5593 841718.9805 876753.7039 391777.0746 2838930.942 2644068.493 1519649.335 460226.2614 N-Acetyl-L-phenylalanine 64760.51122 255619.3057 185691.5924 92139.96389 195625.1269 244021.3733 221721.9588 175181.7963 209315.1845 297179.9425 461816.2952 600774.9344 208519.5407 NAD+ 34943873.94 39242374.43 35303126.69 37912853.4 39348088.14 40720265.77 32622890.88 29692658.58 31565330.65 25023324.7 21725418.65 16455627.24 15250300.46 NADP+ 892707.9256 757418.457 879415.0392 1208225.096 1258379.964 1194538.294 888935.2291 815161.2649 904725.7461 1890706.017 1369749.233 1571327.848 1823810.382 Narceinone 104989.0035 66133.6073 87671.42299 82588.39525 91248.58356 84972.46109 67501.2334 42352.2304 77265.55679 N-Carbamoyl-L-aspartate 3522192.135 9670219.454 4388656.656 9410991.979 6732393.862 7753239.458 7140104.419 5445815.11 9491672.852 338173.2115 319646.366 272561.1548 371867.3588 N-Carbamyl-L-glutamate 5972416.236 5076140.883 5394275.032 3876804.1 3046681.086 3900484.263 3504111.806 3895060.477 3936468.973 519922.4449 523084.4771 1073498.429 607065.6311 N-dimethylethanolamine 85152.58399 100614.1395 90781.084 58337.24782 137107.7642 127070.3156 85769.46563 59867.10025 82446.79038 136291.6746 314675.9171 319200.7687 251953.4754 Ne,Ne dimethyllysine 114010.9702 126196.8318 122334.2633 107182.3843 187955.9824 118955.8886 98279.77683 103578.2216 159682.5765 100984.6165 94569.49897 128385.2371 193594.1676 N-Ethylmaleimide 77122.93398 109686.0141 57683.5766 73054.01844 84824.38852 75400.65753 105054.8839 57219.30902 81374.16583 309263.8268 323322.0889 444433.9591 586466.0716 Neuraminic acid 54715.26891 54146.94136 64152.85534 70696.92623 77731.24175 68982.58661 64689.32683 37955.67002 41753.4849 222911.1019 178102.7845 226403.9795 231248.0802 N-Formyl-L-methionine 41822.80244 24896.1189 65404.59168 52498.34068 26496.67615 86250.08582 63486.0821 20041.87388 296334.734 320605.3842 288323.4111 239624.2284 NG,NG-Dimethyl-L-arginine 186163.6685 184859.21 197516.8714 146699.5345 132389.0432 192852.14 147427.393 213046.8242 208639.9376 16790.77528 16924.45982 N-Glycosyl-L-asparagine 254278.6336 218671.5613 380367.1562 478482.7963 385347.5525 304145.1648 324170.6275 351653.3809 303791.0377 872567.2818 719627.0234 571942.359 1292314.017 N-hydroxy DAP 531108.6725 362078.5567 275362.1351 332373.247 285074.5808 215258.0959 254406.5562 569075.199 352797.6392 Nicotinamide 8539507.425 11916205.91 15755555.79 10110094.24 11944955.33 10778893.88 15634366.57 12101811.36 16739190.49 8696629.647 6145728.592 7991398.779 11787286.31 Nicotinamide D-ribonucleotide 1462273.818 1383142.718 1685411.992 1365255.699 1195265.416 1825602.977 1379903.812 1064633.299 1148660.359 2784200.318 2904556.62 1853208.239 1868477.734 Nicotinate D-ribonucleoside 62737.49028 59683.4978 51881.02569 61439.11497 75533.37973 67665.68332 51405.01057 49622.86291 43964.66181 234991.2935 177291.3977 152403.7046 N-Ribosylhistidine 212426.2884 123797.5548 154232.2539 111842.9511 121709.9823 175065.8423 142715.0203 121124.8823 131215.9965 275384.8874 252655.9661 210697.2938 231012.7478 O-beta-D-Glucopyranosyl-cis-zeatin 176946.2886 152427.7213 151834.1548 132171.8618 66270.08639 122601.231 111504.2235 103330.5126 128549.6251 O-Butanoylcarnitine 111922.2208 119632.605 147912.0061 76178.50978 95457.91165 61747.61357 182504.3197 97588.79067 72297.65017 693371.3674 518837.7473 286626.9843 849854.3527 Oleoylcarnitine 1884972.101 898381.8699 2046118.886 1856833.89 651072.3304 874920.8465 2063888.269 1841511.888 966983.3023 9594596.71 8425174.524 5917280.167 8418414.066 O-Palmitoyl-R-carnitine 1965506.073 923376.5017 2201259.437 1930133.015 701741.289 1039068.114 2424367.674 2074936.164 1045538.3 12211382.45 9692954.183 7029354.747 8833994.954 O-Phospho-L-serine 114329.3926 66054.3349 78575.527 103848.1538 99738.81555 43074.06634 107969.3525 211472.6703 125723.5531 Ophthalmicacid 94308.09507 41689.27139 104477.8026 120194.0638 31222.8836 63669.81026 131775.3397 107441.063 49386.30858 405694.4431 381609.2119 334260.5388 932030.9755 O-Propanoylcarnitine 807953.8383 529322.8185 995245.0118 862160.0661 323347.8425 433208.2757 982034.1889 849285.8877 418516.8277 5497039.296 4722774.059 3449414.245 5772417.478 p-aminobenzoyl glutamate 125138.4346 104315.6207 127080.299 120418.3479 158340.7152 151867.8484 113315.5538 300843.9529 176175.8527 Pantothenate 211870.4837 110329.1325 177762.4587 209143.1972 148902.6878 147266.6574 157564.8313 150518.3317 128673.2491 686228.8985 607379.5035 415078.4912 466482.277 PC(30:0) 1408390.574 1581827.359 1566502.944 1196642.854 1514185.184 1860765.336 1328447.203 1071163.847 1360976.204 1212137.036 1481354.193 2299567.694 1238701.385 PC(32:1) 4564301.756 4755068.385 4246429.117 4141213.179 4690051.255 4795940.242 4115150.863 4840724.542 4377942.129 3123042.99 3195891.626 4591211.119 5187636.774 PC(34:1) 66010916.29 76737870.51 66226742.97 62381432.55 84317331.72 70598603.2 67092360.49 63534509.62 64013607.61 82020897.63 73752079.1 86869315.83 95948281.08 PC(34:2) 3303539.095 4324498.12 4326380.284 3204386.034 2808859.563 3876371.058 8863577.899 9551786.82 9418093.992 12475571.89 11826144.45 16029643.97 12057108.21 PC(36:4) 11787663.62 13351141.7 12070357.99 11992292.64 14521318.24 12228686.63 12864498.48 11064513.24 10411408.59 34880998.07 30587102.57 34407062.35 25618843.76 PC(38:4) 8015611.264 8734391.765 8331751.534 8711889.718 10149308.45 8320549.662 8309604.281 7044983.039 6474939.62 16934977.32 13697279.01 12815135.21 10920783.58 PC(38:5) 9639689.363 10543658.63 9453333.472 9787431.658 10851952.88 9644273.472 8802025.275 8039060.401 8571937.11 12027054.07 9795761.151 9961746.458 7960681.205 PC(40:5) 3169636.214 3391293.556 3285743.183 3690865.754 4218985.547 3453310.504 3026055.656 2672028.082 2745135.268 1631258.847 1308216.898 1462194.65 1557789.796 PC(40:6) 2286075.384 2208820.681 2023235.142 2443261.84 2770326.152 2004320.662 1951743.388 1914669.715 2061697.481 3074097.746 2530225.513 2144508.734 2324491.521 P-DPD 73175.35184 18852.67772 45827.90472 126891.539 121824.1499 67530.10507 60352.01632 40996.77688 52497.80333 161191.4526 210274.0472 164933.3326 231694.3957 PE(15:0/20:0) 2456664.356 2638855.34 2402677.127 2265056.103 2173793.717 2769232.417 2395438.71 2110511.167 1990257.191 710801.0451 896722.9973 1086206.047 638239.2868 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 383859.4703 553861.9362 415613.3026 354116.8062 674875.5327 606805.2376 576314.7592 280064.2514 346844.9945 1432412.04 1417870.053 2359072.75 1476089.345 PE(24:1(15Z)/15:0) 10163585.52 9857384.992 9399924.808 9841208.755 10071236.84 10337652.61 8063393.784 9983994.368 11478302.05 2749330.694 2252008.658 2041828.989 1667373.993 PE(32:1) 152644.612 131599.6673 139315.0806 136780.2565 141223.1746 135112.4007 133644.9718 130673.144 116418.2532 104885.9507 124585.349 104610.1247 138094.5681 PE(34:3) 902690.0466 1130792.103 927660.9544 702813.2843 1299654.957 971378.9459 906565.6704 965478.404 784253.8841 1791767.52 1887186.709 1767641.857 1558536.026 PE(38:0) 668740.0902 743524.6912 570497.526 517364.1416 712394.2568 785099.7249 657404.2634 686267.5734 843354.7233 128503.1746 174612.0449 147549.8158 PE(38:1) 2977034.434 3614403.924 3021836.822 3291881.371 3797522.632 3695913.464 3362854.381 3680300.004 3318798.73 1929179.853 1929778.535 2393893.932 1887788.957 PE(P-36:3) 231484.8285 419980.2434 289476.0587 318764.4484 501064.234 329854.6587 297152.507 191731.469 266837.6882 1182055.888 1220332.845 1800945.274 1370316.156 PE(P-38:5) 920999.1042 1363002.615 869423.747 860613.6384 1448721.559 1111228.397 1213315.02 597865.3002 712735.1869 5352226.914 5570690.349 6883201.807 6429749.28 PE(P-40:5) 560285.8574 760120.1136 444711.0101 494156.064 800053.1512 615563.5222 703907.2711 401185.9597 387937.4538 2715698.651 3251225.338 3537393.7 2784634.103 Phe-Asp 82184.93327 85226.29556 58921.90651 56980.69114 33218.82074 53177.41294 74857.23985 63162.44968 Phe-Thr 278638.4954 218814.2165 174494.6163 274133.5416 294003.8009 166817.3686 107487.6744 307171.5795 212824.9651 Phosphinothricin 114483.4999 177406.6487 127850.0931 232911.0944 211931.5401 218333.9809 162435.1058 127822.1409 161773.3083 Phosphonoacetaldehyde 1188806.832 1653871.118 1348422.418 2188017.991 1943076.515 1887638.347 2033443.11 1378866.015 1552299.449 207773.8202 PI(34:0) 118677.8618 152700.2225 132231.5229 136096.2958 183647.1985 192637.4682 139286.8853 100342.1824 94245.86753 288720.1157 243338.1779 297501.378 271327.3181 PI(34:1) 141375.9003 140193.2072 144525.1291 151749.3551 220557.4276 165602.4777 144621.834 100385.6665 91061.35724 363475.2841 333169.0769 336815.8114 419583.6792 Piperidine 285148.822 438281.1337 338001.9021 469477.4517 452820.9602 480021.453 415401.0035 363067.604 450194.5041 56221.46381 75047.66488 115471.6103 113372.4731 Polyoxyethylene dioleate 191797.6479 216195.7901 157313.1326 158334.8312 197646.4616 266710.7282 240023.6891 255721.9711 207790.2627 Proclavaminic acid 937890.8916 886221.7249 652741.1266 758390.8386 595665.5965 594648.2527 485521.1376 984930.445 932848.23 45845.51715 41858.15452 53330.89673 Procollagen 5-(D-galactosyloxy)-L-lysine 97448.86078 99131.72994 92633.54684 84054.33369 92812.23583 103729.6373 98848.49427 91808.66302 151745.4065 80072.12131 79897.14212 116673.5819 129703.0837 PS(34:0) 1736746.16 1731799.206 1234017.723 1659798.237 1805097.837 1904801.057 1562020.947 2300988.059 1907371.158 1018285.416 1516957.347 1224356.577 643977.7242 PS(36:2) 4509393.771 6094290.214 4576551.005 5178701.639 6008595.93 5883009.34 4900866.111 5272932.091 4377942.129 2200586.245 2475331.669 3009923.214 2566245.698 PS(36:3) 1428403.145 2315719.498 1660839.334 1744294.559 2176439.368 2211021.553 1726598.507 1731412.85 1807929.33 417734.3511 398462.0443 376507.5036 358437.965 PS(52:0) 369814.9275 425486.4976 284028.2415 309033.2474 380144.2021 371112.5099 346048.5461 342262.2942 264750.2329 psicoselysine 681596.5675 443114.0599 468023.2242 926898.2127 489780.9844 477685.0805 537394.1501 528910.4757 397539.0351 17629.34294 Pyridoxal 356195.3627 253463.6656 285148.822 480828.4861 257805.1212 520657.9224 167042.018 473015.4932 1796432.695 1354935.035 935441.3689 1080794.665 Pyridoxamine phosphate 99759.69303 100755.2155 100694.3495 125343.9686 117572.0898 130626.3657 69216.95032 130603.8557 92093.55941 Pyridoxine 1827826.948 1159979.321 1037198.652 2697669.724 3231127.201 1406620.595 2048588.441 1252446.604 1417543.907 137589.4535 167659.3638 157167.458 432072.8144 Riboflavin 151046.9416 131706.6538 160429.645 195080.3351 188940.1116 181873.1314 177681.1715 140458.7551 160847.7552 S-Adenosyl-L-methionine 2331574.456 1436524.981 1528394.26 2617251.722 2660994.484 1880180.424 1905217.298 2090786.079 1444302.607 824150.308 754178.3448 689780.9586 749756.3696 S-Cysteinosuccinic acid 93668.22962 154843.9114 131043.6141 89154.64602 275736.8267 170873.6957 114023.6301 66887.29216 149489.3637 414996.5561 292276.3584 845544.5083 718567.2122 serinol phosphate 69666.05798 74125.91697 75613.11533 96452.03003 97971.34768 91725.29433 64560.26347 94263.38579 70584.02153 Ser-Ser 227280 226640 115876 159847 195825 200828 90453 171340 192894 Slaframine 1141063 1202391 1191166 1203209 1405544 1051555 1548973 911259 884518 7174109 7313922 8111300 6909357 SM(d18:2/24:1) 2138629 2691273 2580469 2451769 2454295 2064026 2749003 1675812 1498220 4622212 5097320 4491459 5206954 SM(d33:1) 1646100 2980893 2285070 1954079 2209343 2173296 2276070 1242947 1505602 3771941 3816611 4501218 3040126 SM(d34:1) 23942055 37932216 29641808 23500591 27325061 24961649 29483707 17417964 17401400 54217204 54027686 63533833 47647786 SM(d36:2) 733406 746179 812029 590527 1067789 764854 1117871 584503 568487 3611119 3533279 3307855 5044935 SM(d38:1) 1129588 956582 1103566 1064525 805514 799677 1517376 971911 528026 2106839 2372613 2009880 1514781 SM(d38:2) 481319 443367 566954 524050 503355 317794 501982 339226 280126 1248309 1458344 620205 793242 SM(d39:1) 341055 245756 230411 325763 350767 304318 286577 191937 167641 741337 573096 566042 291952 SM(d40:2) 774600 850912 887435 779893 1165618 663693 974256 559373 648697 3563944 3236373 2978152 3974305 SM(d41:1) 1067464 1511770 1101222 1131370 1007492 1076362 1357614 843553 735138 2059078 2298809 2323666 1238362 SM(d41:2) 835931 687612 706742 634765 639251 553281 768624 444198 411884 1199486 1576133 1359721 879365 SM(d42:1) 3342713 3745910 3467877 2913516 4506088 3551284 4384691 2589966 2081685 13017184 14864760 16507141 11720464 SM(d42:2) 1680787 1658271 2079022 1911839 2126738 1892140 1812555 1258807 1974405 3898537 3910998 4071214 3715491 SM(d43:1) 267963 266471 376809 170642 270660 322793 289096 171831 181303 472455 733867 660620 398853 SM(d43:2) 280612 223465 192447 273331 194337 206368 301621 205304 155574 755893 594656 656353 317659 SM(d44:1) 360284 567696 447666 332859 392705 338106 462917 303968 267741 1075742 947956 955470 583223 SM(d44:2) 492596 491128 680690 478854 476754 470476 582138 330865 359484 842421 1420178 919144 940018 sn-glycero-3-Phospho-1-inositol 318669 329217 321792 331171 283262 396137 298955 210085 281359 35625 71554 sn-glycero-3-Phosphocholine 8958624 4624699 4547422 12530064 11164239 6189273 5023226 5056828 7578623 14154608 15865273 18395855 42752465 Sphinganine 2357053 965852 2177814 2262356 756357 800973 1256245 1551363 634141 369939 205475 Stearoylcarnitine 2119792 1000742 2151928 2212205 1105100 795581 1982650 1758706 1301386 7381971 7359268 5203122 5086982 Temurin 778094 536257 770427 501805 332330 298956 371651 685973 436560 Thiamin 428545 747985 624762 577388 603431 779023 546163 419690 652580 464312 569531 523131 536839 Thiamin diphosphate 442411 458112 366754 506982 312578 314980 336934 497538 362179 104780 Thiamin monophosphate 205757 313577 223972 290341 150784 227163 275798 379075 329434 Thr-Ala-Pro 415952 372130 312131 298655 299908 266371 256071 377140 285840 Thr-Trp-Cys 172588.553 74477.66141 158179.4545 192454.4667 144454.18 84097.21769 128165.3264 149562.4237 113850.2016 402236.1613 364000.1437 187848.721 460572.0444 Trp-Trp-Tyr-Tyr 3325351.774 3129969.913 3842635.052 4192240.116 4480513.317 3961100.413 3999126.013 3147747.91 3789311.255 1427168.832 865694.1505 453806.9561 805776.9383 UDP 827522.8007 747914.7369 831690.9267 952570.4577 1625086.97 982691.8993 749622.1743 696959.5778 824150.2731 1370433.656 1271557.13 1543187.725 975255.5333 Urocanate 216246.6865 262666.2637 394749.1413 363363.173 285148.822 179165.4465 418064.3856 354417.1591 53509.3632 932943.3195 1130155.742 1829624.71 1511695.764 Val-Asp-His 131170.1493 99130.18002 87934.62756 88572.98788 51101.1947 68101.37459 53116.93812 107774.3423 91981.57585 Valganciclovir 150061.5584 148282.7455 137946.6254 127856.0733 129169.0287 172908.8225 143899.4563 147572.5807 155627.5076 Vicine 41992.31969 103706.2409 52329.32049 42099.56006 120206.4209 92904.52146 64416.72565 31454.25888 60994.97744 142200.5422 125561.9544 363927.9537 144812.3756 Vinylacetylglycine 42740.95502 89704.04582 55453.76489 44095.84152 82484.8936 69058.70073 66950.94814 38042.50659 53621.78938 255775.0485 199769.1998 330517.1206 323303.0771 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 1597558.607 1568291.236 1878998.37 2321483.066 2556025.261 2053771.516 1929048.782 1623553.187 1686465.349 1060957.451 914129.2383 823308.2524 1024242.291 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem CID KEGG ID mass alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.07270197 272.0296466 epsilon-aminocaproamide 9.405553752 C02714 130.1105398 gamma-thiomethyl glutamate 12.71925857 193.040711 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 10.93718458 C00386 226.1063823 (S)-1-Pyrroline-5-carboxylate 15.69799068 C03912 113.0476824 (S)-2-Acetolactate 13.18643938 C06010 132.0422065 (S)-AMPA 15.41440699 C13672 186.064086 (S,S)-Np-Histidinylalanine 12.14750427 242.101181 [FA (5:2)] 2,4-pentadienoic acid 13.90865078 98.03678026 [FA oxo(21:0)] 2-oxo-heneicosanoic acid 4.90823809 340.2977935 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.672220937 C13903 481.3528534 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 4.647638808 C04230 479.3377654 [PC(18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 7.90192587 C04230 519.3326191 [PI(36:0) 7.200883295 879.5844783 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 5.41503702 368.3442956 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one 8.009734618 C15606 162.0350688 1H-Imidazole-4-ethanamine 14.68158614 C00388 111.0796273 2,3-Dimethylmaleate 15.75995756 C00922 144.0422252 2-Amino-9,10-epoxy-8-oxodecanoic acid 12.74781907 C12027 215.1160419 2-Aminoacrylate 16.31347787 C02218 87.03200967 2-Oxobutanoate 13.85622112 C00109 102.0316854 3,3'',4'',5,7-Pentahydroxy-8-methoxyflavone 14.46950629 C04527 332.0538148 3,4-Dihydroxy-L-phenylalanine 7.920188348 C00355 197.0687299 3,5/4-Trihydroxycyclohexa-1,2-dione 11.67437337 C00322 160.036989 3-Butynoate 13.45557672 C06144 84.02113458 3-Carbamoyl-2-phenylpropionaldehyde 4.589521638 C05598 193.0739288 3-deoxy-D-galactose 12.119734 166.0840612 3-Ethylmalate 12.37726284 C01989 162.0527516 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 19.55267173 C01259 204.1475368 3-Methyl-2-oxobutanoic acid 13.8793313 C00141 116.0473452 3-Methyleneoxindole 11.51097931 C02796 145.0526988 3-nitro-2-pentanol 7.916673835 133.0738634 3-propylphosphoenolpyruvate 21.61947412 210.029558 3-ureidoacrylate 15.30687166 130.0379092 4-(Trimethylammonio)but-2-enoate 10.66654915 C04114 143.0946766 4-Aminobutanal 10.47914874 C00555 87.06840803 4-Aminobutanoate 14.93077649 C00334 103.0633517 4-Hydroxy-4-methylglutamate 12.35102289 C06034 177.0635517 4-Trimethylammoniobutanoate 13.30066459 C01996 145.1103238 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 12.45956161 C04796 229.0583845 5-6-Dihydrouridine 13.70178207 246.0850228 5-Acetamidopentanoate 12.21800354 C03087 159.0895606 5-Aminolevulinate 14.33130399 C00430 131.0582645 5-Guanidino-2-oxopentanoate 14.12962385 C03771 173.0800791 5-Hydroxytryptophan 10.7093848 C00643 220.0850193 5''-Methylthioadenosine 7.92197674 C00170 297.0894393 5-Nitro-2-(3-phenylpropylamino)benzoic acid 4.685598812 C13705 300.1109712 6,7-Dimethyl-8-(1-D-ribityl)lumazine 12.86768217 C04332 326.1224161 6-Acetyl-D-glucose 14.10003289 C02655 222.0739793 6-deoxy-5-ketofructose-1-phosphate 15.96567637 C04299 242.0192383 6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.74286317 C04583 270.0963406 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol 8.480309612 614.1727604 Acetone cyanohydrin 14.72621841 C02659 85.05276681 Adenine 9.637566682 C00147 135.0544349 ADP 15.08275003 C00008 427.029422 aeruginosin A 23.23980745 253.0852078 Ala-Ala-Ala-Asp 13.4639694 346.1491328 Ala-Ala-Asp-Tyr 11.12163267 438.1749546 Ala-Ala-Gln-Ser 16.33326558 375.1751426 Ala-Ala-Ser 11.87699626 247.116516 Ala-Asn-Asn-Asp 12.98881602 432.1601615 Ala-Asn-Pro 12.30264878 300.1435582 Ala-Asp-Asp 16.67773835 C11692 319.1016277 Ala-Asp-Cys-Ser 17.1772604 394.1159685 Ala-Asp-Gly-Arg 15.77446031 417.1972078 Ala-Asp-Gly-Pro 15.44021603 358.1486918 Ala-Asp-Pro 14.69916291 301.1272989 Ala-Asp-Ser 15.60887316 291.1066135 Ala-Glu-Gln-Glu 15.80856297 475.1917751 Ala-Glu-Glu-His 15.41563137 484.1917953 Ala-Gly-Gly 12.78188403 203.0905862 Ala-Gly-Pro 12.28347884 243.1220366 Ala-Gly-Ser 12.48869313 233.1009211 Ala-Leu-Asn-Ser 15.06069385 403.2064431 Ala-Leu-Lys-Asp 13.31820256 445.253819 Ala-Leu-Thr-Ala 14.45386969 374.2163308 Ala-Leu-Trp-Ser 7.917790712 475.2427815 Ala-Lys-Asp-Gly 16.03181181 389.1908058 Ala-Lys-Lys-Asp 14.17002025 460.2642178 Ala-Pro 11.20014243 186.1003925 Ala-Pro-Ser-Ser 12.09238029 360.1648729 Ala-Thr-Ala-Asp 16.86079795 376.1591115 Ala-Thr-Ala-Ser 16.42331959 348.1642816 Ala-Thr-Asp-Asp 15.31931352 420.148905 Ala-Thr-Thr-Ala 15.58670119 362.1804815 Ala-Val-Asp-Ser 16.99970718 390.1749335 Aloesin 13.88693208 C08994 394.1260876 AMP 13.69972701 C00020 347.0630404 Amurensine 14.39524708 C05174 325.1308615 Asn-Asn 13.75428331 246.0964427 Asn-Asn-Asp 16.03056287 361.1234718 Asn-Asn-Gln-Ser 17.8626463 461.1868554 Asn-Asp 15.76919049 247.080321 Asn-Asp-Pro 15.62281415 344.1334448 Asn-Leu-Pro-Pro 10.75302527 439.2430558 Asn-Lys-Gly-Pro 15.44071543 414.2225187 Asn-Pro 13.27066675 229.1062183 Asn-Thr-Cys-His 17.1916048 473.1690466 Asn-Val-Asn-Asn 9.154903947 459.2072745 Asp-Arg 16.38935501 289.1387403 Aspartyl-L-proline 15.2451712 230.0902458 Asp-Asp-Gln-Pro 16.16861332 473.1758283 Asp-Cys-Cys-Ser 16.89750572 C05526 426.0879971 Asp-Gly-Arg 17.59772222 346.1601291 Asp-Leu-Lys-Asp 14.16160855 489.2431338 Asp-Lys-Asp-Pro 14.73542375 473.2121691 Asp-Met-Asp-Gly 12.92685871 436.1257406 Asp-Ser-Ser 16.92430812 307.1010897 Asp-Thr-Cys-Cys 16.59994212 440.1036069 Asp-Val-Pro-Ser 10.08476536 416.1902626 ATP 16.88650578 C00002 506.9957549 Avenic acid A 15.02904839 322.1375378 Benzene-1,2,4-triol 15.87843791 C02814 126.0316656 Brunfelsamidine 11.67575828 C10133 109.063932 CDP-choline 15.25785803 C00307 488.1073331 CDP-ethanolamine 16.23379561 C00570 446.0604439 Choline 19.6016313 C00114 103.09973 Choline phosphate 14.89702589 C00588 183.0659822 Cohibin A 3.727624978 548.4800183 Convicine 18.19658087 C08430 305.0858853 Corydaline 10.69793077 C15530 369.1932829 Creatine 14.58454522 C00300 131.0693714 Creatinine 9.754423402 C00791 113.0587973 Cytidine 11.87534045 C00475 243.0855497 dCMP 15.21684043 C00239 307.0569102 D-erythro-D-galacto-octitol 15.45396057 242.0999468 D-Erythrose 4-phosphate 12.56352465 C00279 200.0084083 DG(P-32:1) 3.813771868 C13864 550.4955246 Diacetyl 15.40799183 C00741 86.03682491 dibenzothiophene-5-oxide 11.6921232 200.0296651 Dieporeticenin 3.687995238 572.4799521 Dihydroclavaminic acid 14.6831098 C04446 200.0795975 Dihydroferuloylglycine 4.583076887 253.0949873 dihydrothymidine 15.05045983 244.1057387 Dihydrozeatin-O-glucoside 10.94858026 C16448 383.1803346 EPC(d35:1) 4.381158368 674.5363117 EPC(d38:1) 4.356032763 716.5822874 Epsilon-(gamma-Glutamyl)-lysine 15.18031292 275.1480091 Ethanolamine phosphate 15.85984346 C00346 141.0191075 FA oxo(19:0) 4.177041927 312.2663295 Febrifugine 8.612407335 C10677 301.1426193 Furfural 14.89974428 C07090 96.02125596 gamma-Glutamyl-gamma-aminobutyraldehyde 11.27300337 C15700 216.1106946 Gamma-Glutamylglutamine 15.10169887 C05283 275.1117548 Gammaglutamylornithine 16.35634288 261.1324987 gamma-Glutamyl-Se-methylselenocysteine 16.11201819 C05695 312.0221582 gamma-L-Glutamyl-L-cysteine 14.02121723 C00669 250.0622657 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.75585598 C04544 321.0995032 GDP 18.00423233 C00035 443.024479 GDP-3,6-dideoxy-D-galactose 12.61901409 C05136 573.0875655 GDP-L-fucose 17.40912637 C00325 589.082344 Glu-Ala-Asp 16.05614067 333.1172377 Glu-Ala-Glu 16.03948752 347.1328876 Glu-Ala-Pro 14.52230812 315.1428472 Glu-Ala-Ser 14.6343631 305.1223047 Glu-Ala-Val 10.83871426 317.1587332 Glu-Arg 16.47629071 303.1539402 Glu-Asp-Val 15.86720236 361.1481751 Glu-Glu 16.67242368 C01425 276.0961248 Glu-Glu-Gln-His 15.9841439 541.2131305 Glu-Glu-Lys-Pro 16.33208264 501.2434088 Glu-Glu-Pro 16.7930617 373.1483976 Glu-Ser-Val 11.20719268 333.1537861 Glutathione 14.25103424 C00051 307.0837154 Glutathione disulfide 17.32255105 C00127 612.1520664 Glu-Thr 14.65517066 248.1007007 Glycerone phosphate 15.26035888 C00111 169.99824 Glycerophosphoglycerol 12.468157 C03274 246.0505464 GMP 16.60256856 C00144 363.0577645 Guanine 12.28144914 C00242 151.0494501 Heme 28.37090072 C00032 615.1691162 Hercynine 12.23980718 C05575 197.1163628 Hexylamine 9.069618425 C08306 101.1204125 Histidinyl-Histidine 11.70304696 292.1284375 Hydroxybutyrylcarnitine 11.3869783 247.141977 Hypaphorine 8.770017188 C09213 246.1368151 Hypoxanthine 10.17638429 C00262 136.0384933 Ile-Ala 12.73306315 202.131902 Ile-Cys-Gly 10.94493488 291.1250264 Ile-Lys 12.36149337 259.1895691 Ile-Lys-Pro 20.99745465 356.2422514 Ile-Lys-Ser 17.34011613 346.2215559 Ile-Ser-Val 16.6496813 317.195478 IMP 15.38183613 C00130 348.0472135 Indole 11.51558199 C00463 117.057806 Indoleacrylicacid 11.51407495 187.0633466 Inosine 10.88017245 C00294 268.0808757 Isolinderanolide 3.879741938 C14680 336.2664564 Isoquinoline 11.50603712 C06323 129.0578981 Isovalerylglutamicacid 13.04108864 231.1105374 Kievitone hydrate 10.17162181 C02549 374.1369793 L-2-Aminoadipate 14.51761233 C00956 161.0687496 L-Alanine 14.64761963 C00041 89.0477097 L-Arginine 23.24880303 C00062 174.1116275 L-Asparagine 15.14769216 C00152 132.0534632 L-beta-aspartyl-L-asparticacid 17.26788907 248.0643907 L-beta-aspartyl-L-glutamicacid 17.16697462 262.0800581 L-beta-aspartyl-L-threonine 15.49368379 234.0850085 L-Citrulline 15.78093105 C00327 175.0956846 L-Cystine 16.09894124 C00491 240.0236754 Leu-Pro 13.02349964 228.1472019 L-gamma-glutamyl-L-isoleucine 10.8440369 260.1372469 L-gamma-glutamyl-L-valine 12.24217843 246.1216192 L-Glutamate 14.60048306 C00025 147.0531241 L-Glutamine 14.9414386 C00064 146.0690656 L-Histidine 14.51026897 C00135 155.0694651 L-Leucine 10.89131559 C00123 131.0946238 L-Lysine 22.388836 C00047 146.1054973 L-Lysine 1,6-lactam 12.76760488 C02837 128.0949275 L-Methionine 11.43186211 C00073 149.05105 L-Methionine S-oxide 13.17751114 C02989 165.046276 L-Ornithine 21.62335862 C00077 132.089877 L-Phenylalanine 10.18154312 C00079 165.0790024 L-Pipecolate 12.25338332 C00408 129.0789785 L-Proline 12.72978958 C00148 115.0633317 L-proline amide 10.77217611 114.0793698 L-Serine 15.61876541 C00065 105.0426273 L-Threonine 14.2186969 C00188 119.0582651 L-Tryptophan 11.51639392 C00078 204.0899237 L-Tyrosine 12.8227608 C00082 181.0739303 Lys-Asn 16.45193817 260.1485196 Lys-Gly 16.58800738 203.1268799 Lys-Gly-His 15.60160496 340.1858888 Lys-His 16.02490988 283.1644123 LysoPC(16:0) 4.659361767 C04230 495.3326411 LysoPC(18:1(9Z)) 7.904555468 C04230 521.3480143 LysoPC(18:3(6Z,9Z,12Z)) 4.653323318 C04230 517.3160974 LysoPC(20:4) 4.59468852 C04230 543.3318886 LysoPC(22:5) 4.540266967 C04230 569.3484371 LysoPC(O-18:0) 4.641037935 C04317 509.3845898 LysoPE(20:0) 4.641185945 C04230 509.3483414 Lys-Pro 15.14648829 243.1582922 Lys-Ser 16.47653482 233.1373804 Lys-Ser-Tyr 15.43916856 396.2007128 Lys-Thr 15.63752758 247.1528375 Lys-Thr-Ser 15.41514597 334.1851771 Lys-Val 13.64166294 245.1737797 MES 12.41813538 195.0562867 Met-Ala-Gly 12.62160543 277.1094753 Methacholine 13.29587602 C07471 159.1258582 Methyl 2-diazoacetamidohexonate 14.12820737 C01223 213.1109577 Met-Ser 10.43729915 236.0832654 Montecristin 3.716742138 574.4950474 Muramic acid 14.40122606 C06470 251.1004158 Mycosporine 11.45260404 C08332 261.121099 N-(L-Arginino)succinate 16.70194375 C03406 290.1226535 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine 11.56915924 348.1277856 N2-(D-1-Carboxyethyl)-L-arginine 17.03395612 C04137 246.1328627 N2-(D-1-Carboxyethyl)-L-lysine 16.99004545 C04020 218.1265755 N2-Acetyl-L-aminoadipate 14.87380966 C12986 203.0795998 N2-Fructopyranosylarginine 17.84033033 336.1644534 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 15.61479042 216.0743401 N4-(Acetyl-beta-D-glucosaminyl)asparagine 15.80489144 C04540 335.1326976 N5-(L-1-Carboxyethyl)-L-ornithine 17.7533639 C03955 204.110935 N5-acetyl-N5-hydroxy-L-ornithine 11.656827 C00666 190.0951875 N6,N6,N6-Trimethyl-L-lysine 21.20905255 C03793 188.1525645 N6-Acetyl-L-lysine 13.68873789 C02727 188.1157452 N-acetyl -D- glucosaminitol 12.10095813 223.1052885 N-Acetyl-aspartyl-glutamate 16.63299829 C12270 304.09058 N-Acetyl-D-glucosamine 12.31304241 C00140 221.0903185 N-Acetyllactosamine 13.70000453 C00611 383.1427342 N-Acetyl-L-phenylalanine 4.806689183 C03519 207.0895213 NAD+ 14.08665158 C00003 663.1091129 NADP+ 16.72266362 C00006 743.0759113 Narceinone 17.3148827 459.1524111 N-Carbamoyl-L-aspartate 16.56589802 C00438 176.0432009 N-Carbamyl-L-glutamate 15.30743334 C05829 190.0589337 N-dimethylethanolamine 16.53137679 89.08409037 Ne,Ne dimethyllysine 20.77887512 C05545 174.1368377 N-Ethylmaleimide 12.27221276 C02441 125.0476967 Neuraminic acid 16.71921213 C06469 267.0957392 N-Formyl-L-methionine 8.151303175 C03145 177.0458196 NG,NG-Dimethyl-L-arginine 20.89419653 C03626 202.1433202 N-Glycosyl-L-asparagine 14.44480631 C03411 294.1063467 N-hydroxy DAP 11.98210562 206.0903313 Nicotinamide 7.922515908 C00153 122.0479919 Nicotinamide D-ribonucleotide 15.20524958 C00455 334.0565236 Nicotinate D-ribonucleoside 12.99397493 C05841 255.0740941 N-Ribosylhistidine 15.21277429 287.1116686 O-beta-D-Glucopyranosyl-cis-zeatin 14.69894014 C03423 381.1646706 O-Butanoylcarnitine 8.816395532 C02862 231.1472582 Oleoylcarnitine 4.57355979 425.3504325 O-Palmitoyl-R-carnitine 4.636254313 C02990 399.3348673 O-Phospho-L-serine 16.34023449 C01005 185.0090866 Ophthalmicacid 13.25007725 289.1272713 O-Propanoylcarnitine 9.822486955 C03017 217.1312287 p-aminobenzoyl glutamate 14.18479166 266.0900528 Pantothenate 8.627027755 C00864 219.1108146 PC(30:0) 4.169617655 705.5302681 PC(32:1) 4.110951707 C00157 731.5457004 PC(34:1) 4.17057487 759.5776508 PC(34:2) 5.121164932 757.562211 PC(36:4) 4.077123278 781.5622905 PC(38:4) 4.07104626 809.5930124 PC(38:5) 4.060399413 807.5778406 PC(40:5) 4.05006093 835.6092174 PC(40:6) 4.042299428 833.5932129 P-DPD 15.69551062 212.0087684 PE(15:0/20:0) 7.11993378 733.5622025 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 4.756775272 C00350 723.5198767 PE(24:1(15Z)/15:0) 6.261272983 787.6085743 PE(32:1) 7.077707542 689.4991036 PE(34:3) 3.937671578 713.4989507 PE(38:0) 4.251052788 775.6091305 PE(38:1) 4.186600858 773.5930072 PE(P-36:3) 4.098775015 725.5361455 PE(P-38:5) 3.967354432 C00350 749.5348552 PE(P-40:5) 3.928285545 777.5674408 Phe-Asp 10.98247914 280.105715 Phe-Thr 7.928303818 266.1271561 Phosphinothricin 16.10016536 C04650 181.0504613 Phosphonoacetaldehyde 14.85416443 C03167 123.9923022 PI(34:0) 7.027804535 838.556339 PI(34:1) 7.096732338 836.5403748 Piperidine 14.75409218 C01746 85.08917027 Polyoxyethylene dioleate 3.705044433 590.5271163 Proclavaminic acid 12.55282692 C06658 202.095308 Procollagen 5-(D-galactosyloxy)-L-lysine 16.57018889 C05547 324.1532418 PS(34:0) 3.690966653 763.535958 PS(36:2) 3.754385717 787.5367165 PS(36:3) 3.740029563 785.5209612 PS(52:0) 3.765577755 1027.781485 psicoselysine 20.6616103 308.1583433 Pyridoxal 8.21433665 C00250 167.0582024 Pyridoxamine phosphate 15.2805198 C00647 248.0561831 Pyridoxine 8.272566887 C00314 169.0738504 Riboflavin 8.7131663 C00255 376.138343 S-Adenosyl-L-methionine 16.21042172 C00019 398.1372582 S-Cysteinosuccinic acid 17.10251012 237.0306327 serinol phosphate 16.36115546 171.0297244 Ser-Ser 13.02281302 192.0746443 Slaframine 10.45701831 C06185 240.1469896 SM(d18:2/24:1) 7.883470937 810.6620232 SM(d33:1) 7.881070982 688.552038 SM(d34:1) 7.898664505 702.5677028 SM(d36:2) 4.351985182 728.5834323 SM(d38:1) 7.903386897 C00550 758.6297129 SM(d38:2) 7.902923198 756.6142221 SM(d39:1) 7.901021547 772.6457257 SM(d40:2) 4.299892617 C00550 784.6466622 SM(d41:1) 7.862121282 800.6768404 SM(d41:2) 7.8643727 798.6616395 SM(d42:1) 4.53489226 C00550 814.6926522 SM(d42:2) 6.73105136 C00550 812.6776309 SM(d43:1) 7.856899995 828.7087224 SM(d43:2) 7.888450007 826.6930054 SM(d44:1) 7.90844954 C00550 842.7230373 SM(d44:2) 7.895038583 840.7085059 sn-glycero-3-Phospho-1-inositol 15.96499732 C01225 334.0671638 sn-glycero-3-Phosphocholine 14.39098637 C00670 257.1026785 Sphinganine 7.924127723 C00836 301.2980958 Stearoylcarnitine 7.891406738 427.3661136 Temurin 9.673456907 224.0907548 Thiamin 20.04323577 C00378 264.1045247 Thiamin diphosphate 14.64746424 C00068 424.0368603 Thiamin monophosphate 14.13554514 C01081 344.0710562 Thr-Ala-Pro 15.13851853 C11329 287.147998 Thr-Trp-Cys 15.38879213 408.1465058 Trp-Trp-Tyr-Tyr 10.47971609 716.2950698 UDP 16.21017379 C00015 404.0020297 Urocanate 10.30266493 C00785 138.0428923 Val-Asp-His 12.56968271 369.1647792 Valganciclovir 11.3352729 354.1653566 Vicine 15.84007476 C08437 304.1018768 Vinylacetylglycine 12.07333742 143.0583713 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.49336267 98.08444306 METABOLITES_END #END