#METABOLOMICS WORKBENCH petersoa2012_20201112_200550 DATATRACK_ID:2239 STUDY_ID:ST001549 ANALYSIS_ID:AN002580 PROJECT_ID:000000 VERSION 1 CREATED_ON November 18, 2020, 10:26 am #PROJECT PR:PROJECT_TITLE β-Adrenergic regulation of metabolism in macrophages PR:PROJECT_SUMMARY Macrophages have important roles in the immune system including clearing PR:PROJECT_SUMMARY pathogens and wound healing. Metabolic phenotypes have been associated with PR:PROJECT_SUMMARY functional phenotypes, where pro-inflammatory macrophages have an increased rate PR:PROJECT_SUMMARY of glycolysis and anti-inflammatory macrophages primarily use oxidative PR:PROJECT_SUMMARY phosphorylation. β-adrenoceptor (βAR) signalling in macrophages has been PR:PROJECT_SUMMARY implicated in disease states such as cancer, atherosclerosis and rheumatoid PR:PROJECT_SUMMARY arthritis. The impact of β-adrenoceptor signalling on macrophage metabolism has PR:PROJECT_SUMMARY not been defined. Here we expand on defining the phenotype of macrophages PR:PROJECT_SUMMARY treated with isoprenaline and describe the impact that βAR signalling has on PR:PROJECT_SUMMARY the metabolome and proteome. We found that βAR signalling alters proteins PR:PROJECT_SUMMARY involved in cytoskeletal rearrangement and redox control of the cell. We showed PR:PROJECT_SUMMARY that βAR signalling in macrophages shifts glucose metabolism from glycolysis PR:PROJECT_SUMMARY towards the tricarboxylic acid cycle and pentose phosphate pathways. We also PR:PROJECT_SUMMARY show that βAR signalling perturbs purine metabolism by accumulating adenylate PR:PROJECT_SUMMARY pools. Taken together these results indicate that βAR signalling shifts PR:PROJECT_SUMMARY metabolism to support redox perturbations and upregulate proteins involved in PR:PROJECT_SUMMARY cytoskeletal changes that may impact migration and phagocytosis processes. PR:INSTITUTE Monash University PR:LAST_NAME Peterson PR:FIRST_NAME Amanda PR:ADDRESS Drug delivery, disposition and dynamics, Pharmacy and Pharmaceutical Sciences, PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia PR:EMAIL amanda.peterson@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE β-Adrenergic regulation of metabolism in macrophages (part-III) ST:STUDY_SUMMARY Macrophages have important roles in the immune system including clearing ST:STUDY_SUMMARY pathogens and wound healing. Metabolic phenotypes have been associated with ST:STUDY_SUMMARY functional phenotypes, where pro-inflammatory macrophages have an increased rate ST:STUDY_SUMMARY of glycolysis and anti-inflammatory macrophages primarily use oxidative ST:STUDY_SUMMARY phosphorylation. β-adrenoceptor (βAR) signalling in macrophages has been ST:STUDY_SUMMARY implicated in disease states such as cancer, atherosclerosis and rheumatoid ST:STUDY_SUMMARY arthritis. The impact of β-adrenoceptor signalling on macrophage metabolism has ST:STUDY_SUMMARY not been defined. Here we expand on defining the phenotype of macrophages ST:STUDY_SUMMARY treated with isoprenaline and describe the impact that βAR signalling has on ST:STUDY_SUMMARY the metabolome and proteome. We found that βAR signalling alters proteins ST:STUDY_SUMMARY involved in cytoskeletal rearrangement and redox control of the cell. We showed ST:STUDY_SUMMARY that βAR signalling in macrophages shifts glucose metabolism from glycolysis ST:STUDY_SUMMARY towards the tricarboxylic acid cycle and pentose phosphate pathways. We also ST:STUDY_SUMMARY show that βAR signalling perturbs purine metabolism by accumulating adenylate ST:STUDY_SUMMARY pools. Taken together these results indicate that βAR signalling shifts ST:STUDY_SUMMARY metabolism to support redox perturbations and upregulate proteins involved in ST:STUDY_SUMMARY cytoskeletal changes that may impact migration and phagocytosis processes. ST:INSTITUTE Monash University ST:LAST_NAME Peterson ST:FIRST_NAME Amanda ST:ADDRESS Drug delivery, disposition and dynamics, Pharmacy and Pharmaceutical Sciences, ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia ST:EMAIL amanda.peterson@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - CP_control_1 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_1 SUBJECT_SAMPLE_FACTORS - CP_control_2 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_2 SUBJECT_SAMPLE_FACTORS - CP_control_3 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_3 SUBJECT_SAMPLE_FACTORS - CP_control_4 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_4 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_1 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_1 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_2 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_2 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_3 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_3 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_4 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_4 SUBJECT_SAMPLE_FACTORS - M_control_1 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_1 SUBJECT_SAMPLE_FACTORS - M_control_2 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_2 SUBJECT_SAMPLE_FACTORS - M_control_3 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_3 SUBJECT_SAMPLE_FACTORS - M_control_4 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_4 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_1 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_1 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_2 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_2 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_3 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_3 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_4 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_4 #COLLECTION CO:COLLECTION_SUMMARY Cells (9.9x106) were differentiated in 10 cm glass dishes (Corning) coated with CO:COLLECTION_SUMMARY 10 mM fibronectin. After 24 hours in culture, cells were treated with 1 µM CO:COLLECTION_SUMMARY isoprenaline (or vehicle) for a further 24 hours. Cells were extracted as CO:COLLECTION_SUMMARY previously described (14). Briefly, cells were quenched and washed three times CO:COLLECTION_SUMMARY with 4 °C Dulbecco’s phosphate buffered saline (DPBS; Invitrogen), then CO:COLLECTION_SUMMARY scraped in 750 µL of ice-cold extraction solvent (chloroform: methanol: water = CO:COLLECTION_SUMMARY 1:3:1). After scraping, the samples were mixed thoroughly on a vortex mixer for CO:COLLECTION_SUMMARY 30 min at 1200 rpm (4 °C) and centrifuged at 20,000 g for 10 min (4 °C). CO:COLLECTION_SUMMARY Samples were then evaporated to dryness under a nitrogen stream and frozen at CO:COLLECTION_SUMMARY -80 °C until LC-MS analysis. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY Cells (9.9x106) were differentiated in 10 cm glass dishes (Corning) coated with TR:TREATMENT_SUMMARY 10 mM fibronectin. After 24 hours in culture, cells were treated with 1 µM TR:TREATMENT_SUMMARY isoprenaline (or vehicle) for a further 24 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were extracted as previously described (14). Briefly, cells were quenched SP:SAMPLEPREP_SUMMARY and washed three times with 4 °C Dulbecco’s phosphate buffered saline (DPBS; SP:SAMPLEPREP_SUMMARY Invitrogen), then scraped in 750 µL of ice-cold extraction solvent (chloroform: SP:SAMPLEPREP_SUMMARY methanol: water = 1:3:1). After scraping, the samples were mixed thoroughly on a SP:SAMPLEPREP_SUMMARY vortex mixer for 30 min at 1200 rpm (4 °C) and centrifuged at 20,000 g for 10 SP:SAMPLEPREP_SUMMARY min (4 °C). Samples were then evaporated to dryness under a nitrogen stream and SP:SAMPLEPREP_SUMMARY frozen at -80 °C until LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ZIC-pHILIC (150 mm x 4.6 mm, 5 µm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Mass spectrometry was performed in polarity switching mode, with the following MS:MS_COMMENTS settings: resolution 35 000, AGC 1x106, m/z range 85-1275, sheath gas 50, MS:MS_COMMENTS auxiliary gas 20, sweep gas 2, probe temperature 150 °C, and capillary MS:MS_COMMENTS temperature 300 °C. For positive ionisation mode the source voltage was set at MS:MS_COMMENTS +4 kV and the S-lens voltage at +50 V. For negative ionisation mode the source MS:MS_COMMENTS voltage was set at -3.5 kV and the S-lens voltage at -50 V. Mass calibration was MS:MS_COMMENTS performed for each polarity before running a metabolomics batch to ensure mass MS:MS_COMMENTS accuracy of < 2 ppm. Approximately 300 authentic metabolite standards were MS:MS_COMMENTS analysed at the start of each batch to provide accurate retention times to MS:MS_COMMENTS facilitate metabolite identification. Metabolomics samples were analysed in MS:MS_COMMENTS random order with periodic injections of the pooled QC, and blank samples, to MS:MS_COMMENTS assess analytical quality and aid downstream metabolite identification MS:MS_COMMENTS procedures. Metabolomics LC-MS Data Processing Raw metabolite data was processed MS:MS_COMMENTS using XCMS (Centwave) software for peak picking and mzMatch.R software for MS:MS_COMMENTS alignment and annotation of related metabolite peaks. Metabolites were then MS:MS_COMMENTS identified using the Excel-based IDEOM software by matching the mass of each MS:MS_COMMENTS peak and its retention time with a database, using a mass accuracy window of 2 MS:MS_COMMENTS ppm and a retention time window of 5% for metabolites matching authentic MS:MS_COMMENTS standards, and 35% for other putative metabolites based on a retention time MS:MS_COMMENTS prediction model (15). Noise and mass spectrometry artefacts were filtered using MS:MS_COMMENTS previously described algorithms (15, 16) to minimise false identifications. MS:MS_COMMENTS Detection of stable isotope labelled metabolite peaks were performed using MS:MS_COMMENTS mzMatch-ISO (17). Initial statistical analysis was performed with IDEOM using MS:MS_COMMENTS peak intensities (height) for all detected putative metabolites. Untargeted MS:MS_COMMENTS multivariate analysis was performed using MetaboAnalyst 4.0 (18), where the MS:MS_COMMENTS complete data sets were also analysed using enrichment analysis and pathway MS:MS_COMMENTS analysis functions (19, 20). Further analysis was undertaken using TraceFinderTM MS:MS_COMMENTS (Thermo) to obtain manually curated accurate peak areas for targeted univariate MS:MS_COMMENTS analyses for metabolites in key pathways. Metabolomics data are presented as MS:MS_COMMENTS fold-change values from 2 individual experiments, each with 4 replicates. MS:MS_COMMENTS Labelled metabolomics data is from a single metabolomics experiment and MS:MS_COMMENTS presented as a mean ± SD. Differences were determined using Student’s t-test MS:MS_COMMENTS where significant interactions were observed. Significance was determined at p MS:MS_COMMENTS values < 0.05. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples CP_control_1 CP_control_2 CP_control_3 CP_control_4 CP_isoprenaline_1 CP_isoprenaline_2 CP_isoprenaline_3 CP_isoprenaline_4 M_control_1 M_control_2 M_control_3 M_control_4 M_isoprenaline_1 M_isoprenaline_2 M_isoprenaline_3 M_isoprenaline_4 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline 4-Hydroxy-2-butynal 228320 454165 429030 206888 453801 472096 148169 148366 590550 624374 454689 620964 610228 553726 451961 547876 3-Butynoate 291437 224912 367573 235700 453801 322181 292291 291378 1312516 1360505 1064022 1333198 1354372 1411737 1178131 1513772 Urethane 1096098 672811 922880 762707 915448 818089 1126292 934286 107704 86571 95469 81988 120217 64165 99379 70551 L-Alanine 22942988 16366460 23096836 20888352 27081206 23549546 21031142 24630902 37248008 39759432 36264476 38721760 40731944 38307036 37970164 38845404 beta-Alanine 3174842 6478398 3250537 3047336 5179947 3871931 3781528 3658418 407101 315929 455481 8530748 9177083 8167752 7920439 7367269 N-dimethylethanolamine 0 0 0 38380 0 0 40358 179797 14954 0 0 0 0 0 0 0 Cyclohex-2-enone 1194335 1207541 1194071 1050501 1178038 1051818 1207731 1396208 80322 50256 55615 83842 57971 30668 41750 16216 Orthophosphate 1174714 348415 1587469 1113165 2080794 1152775 1707805 1331842 0 0 0 0 0 0 0 0 glutaraldehyde 747079 900140 736338 622319 808216 807053 829036 1002003 35030 26503 29184 43245 39971 37390 37266 21426 5-Valerolactone 374111 309771 315221 299450 407464 339824 339256 329774 17498 21108 22352 18048 26578 19931 19654 19401 Diacetylmonoxime 212461 129444 199334 124303 263447 181690 244586 200442 39762 32627 39370 31394 42061 44839 33386 45498 2-Aminobutan-4-olide 40724 33621 50316 61837 80767 84222 44707 48733 26573 30518 34346 27074 264197 336615 252232 252899 Betaine aldehyde 275449 441301 364183 238521 404288 221725 274432 257931 309645 237547 250458 227227 394333 268494 241442 365262 Hexylamine 3253797 4129592 4018358 3672525 3443311 4924246 3477263 3680387 23308 0 0 0 0 0 0 0 2-Oxobutanoate 0 0 0 0 0 0 0 0 0 0 0 0 33731 0 0 0 methyl pyruvate 526007 407913 509344 602286 606343 654515 572281 505545 0 0 0 0 0 0 0 0 N-Formiminoglycine 139782 112472 160245 117473 139069 119233 101135 122379 36856 59193 38981 33108 39239 50256 59006 38300 N,N-Dimethylglycine 562090 199534 335944 432052 223854 224120 332457 298258 1082355 1200585 966783 1001744 1120735 948607 1113798 1126140 3-amino-isobutanoic acid 426225 364719 395862 379287 335612 330750 347247 323945 325344 332871 292235 289182 438061 297378 354291 354431 L-3-Amino-isobutanoate 1025079 1036878 967736 903571 1137973 1005141 1047870 1042033 946983 1070773 988923 627601 1064200 943552 1169265 920149 Choline 428788 203010 850806 707523 490306 581685 506896 746891 5514939 5975006 5579651 5339436 5059777 6219045 5757581 4920717 2-nitro-1-propanol 2084500 1347805 2446578 1627816 2034661 1713008 2261379 1821679 58977 37849 87384 41274 54548 50599 61810 62604 L-Serine 2295552 3080869 2182549 2041402 3487818 3659292 1712048 2149550 9500574 11499158 8508380 9253650 10119775 10535341 8384217 9931448 Diethanolamine 177386 118539 160059 159957 102544 134101 143797 186878 85725 77407 73697 75166 88365 93182 81602 78305 5-Methyl-2-furaldehyde 868566 659190 777132 773255 780898 938983 767639 915653 65643 99770 102273 143747 99221 88890 77948 130980 Catechol 92177 78412 62423 65585 68539 65519 70726 69960 212248 256775 282679 205734 215121 292875 244819 222378 3,4-Dihydro-2H-Pyrrole-2-carboxylate 685660 461735 623881 486760 656530 544054 684182 644354 154870 156781 127789 145801 129336 137423 148888 115695 1-Pyrroline-2-carboxylate 964046 263934 1077211 887169 462306 788177 1019361 1201571 25795 27051 25166 47033 23622 34530 26831 23895 (S)-1-Pyrroline-5-carboxylate 866046 616527 1129144 935104 1172852 1426442 1043793 1124048 558041 535398 566019 477407 446082 399569 412802 550700 Creatinine 8947692 8549888 9555037 6381259 14505171 10504273 8589191 8256001 14779437 15481793 15261955 14280242 15289480 17204796 13779165 14600224 epsilon-Caprolactam 177872 241801 178513 124385 107030 185974 225154 174512 182582 232074 158507 168797 271568 194932 182071 116341 N-Methylhydantoin 232751 148258 192303 148290 262770 190739 233799 207491 0 0 0 0 0 0 0 0 3-Amino-2-piperidone 94531 58326 109324 103554 197886 168651 118004 130684 96949 119662 97523 81850 123809 104678 90942 110099 D-Proline 13799799 13392343 11342554 3741923 13715879 10060433 9613663 6443284 131288 112703 116367 80041 87913 86214 108671 83980 L-Proline 387672640 251334112 425238848 258622736 370646496 296611136 387508672 298100096 241051264 240625472 279940864 243319104 244203488 245476592 249611456 219745920 Trimethylaminoacetone 282440 527328 786305 403318 356147 346787 458111 421829 408825 334790 410956 396537 383376 296011 311658 317225 Diacetylhydrazine 0 0 0 0 0 0 0 0 430413 836919 599547 690088 590543 898464 366866 709347 1,6-diaminohexane 362146 619723 373135 2780056 579922 9925598 20815882 1171528 221525 254019 216879 316469 589916 223650 217525 150816 Guanidinoacetate 584849 374715 501781 336228 643250 495974 470449 408401 339946 370961 333355 297377 337425 329721 330103 325425 D-Norvaline 1238141 1221819 1142287 1079637 1100385 1099066 1217050 1197924 1063887 1216654 1218696 1092577 1142258 1120112 1125659 1095592 L-Valine 22049162 22690594 23180270 18182026 38090168 32293292 22919078 21557932 41008492 41002296 38604224 42856400 45066228 41463400 38033416 43442464 4-Methylaminobutyrate 1313266 1358181 1436972 1283418 1358112 1439009 1580882 1282954 1546704 1533339 1381641 1301484 1401828 1341135 1333900 1453610 Betaine 12443854 9690806 12387330 7724933 18133438 10767111 14694645 10865604 16214115 14751079 11870381 11077804 12865679 13128461 11497279 12585943 5-Aminopentanoate 1886744 1696228 1713275 1645792 2232539 1224384 2247578 1977177 1557606 1371669 1365875 1317170 1235869 1508663 1185314 1371844 alpha-Methylstyrene 837496 969957 709425 530093 1040876 323294 533084 376871 6629377 9191239 4269050 6693297 4628714 5130866 4485863 11961716 3-nitro-2-butanol 902769 417372 917893 611522 999128 722148 870848 656890 26581 28176 31164 28170 36035 30899 35867 39202 L-Threonine 9880394 10655292 9676148 8254854 12094241 10865790 7211727 7925769 21969746 25819108 22114494 23108156 26744508 23875022 22705312 24830136 (-)-erythro-(2R,3R)-dihydroxybutylamide 1704576 1071426 1979093 679090 1655881 1363856 1059762 1060562 4933 18105 0 0 13042 4008 20041 15790 Phenylacetaldehyde 69808 50439 66290 90141 62353 107907 82232 61874 0 0 0 0 0 0 0 0 Cumene 2433125 2703607 2534655 1553366 3533129 849191 1977902 1066312 295840 82103 99289 92974 216388 94540 171805 32153 Mesitylene 513019 448864 730501 425341 434074 400417 392470 395672 110504 64895 62251 40527 62061 82082 82232 52106 L-Cysteine 1881767 2061069 913888 189711 1705462 710405 935219 424131 74645 48097 51506 42241 33140 78568 46912 28424 N,N-Dimethylaniline 166294 141974 173907 141100 173808 133795 177211 172904 106466 52405 74931 54323 34604 97289 42268 43168 Picolinamide 8738578 2884113 9643226 8224033 8799351 7700504 11372551 9187124 297330 180915 303611 345661 166434 235973 218454 286539 Nicotinamide 33599280 38626808 34662692 25848648 38613640 37173096 29690144 38028244 56016724 57216992 49588564 51553784 51307888 51587952 49718892 52360728 Phosphonoacetaldehyde 3446131 1095243 4165132 3158520 5634680 3692428 4979952 5116380 0 0 0 0 0 0 0 0 trans,trans-hepta-2,4,6-trienoic acid 578126 649252 523575 530032 733001 537465 551453 615368 0 0 0 0 0 0 0 0 Ethylphosphate 306913 174755 223806 275284 337196 201638 214335 256730 0 0 0 0 0 0 0 0 Benzene-1,2,4-triol 612158 692922 485403 369766 868000 925115 519372 447203 746841 1599487 764710 816418 816336 788339 692353 841144 FA (8:1) octenal 214433 134280 184957 201839 287935 293818 213847 173932 439043 528805 524381 486281 540712 1248605 342542 527378 5,6-Dihydrothymine 102338 70190 64832 70703 89475 82288 89632 66720 102395 89660 124251 102199 137421 111986 124259 132908 L-1-Pyrroline-3-hydroxy-5-carboxylate 24600990 23507234 19625510 7007407 24158596 18210964 17499932 11372571 134816 148824 147770 131720 201405 150688 176565 132344 (R)-piperidine-3-carboxylate 146297 98893 214459 103669 227022 98317 157431 127210 216242 200819 183150 167437 209292 178162 200342 172584 N4-Acetylaminobutanal 1998844 919360 1082810 963959 2121860 909289 1464639 1307719 38358 39537 28462 32480 33005 105589 47173 32191 Tetraethylammonium 619710 417201 411707 462387 472328 437133 414398 425213 696765 347108 554928 517859 347343 380000 442896 591988 Octylamine 909271 863582 1180544 2899108 792655 1428575 1247931 1534481 290782 280902 427137 247282 381487 309759 304364 264957 (R)-piperazine-2-carboxylate 0 0 0 0 0 0 0 0 560447 611658 688485 681176 591152 965354 508072 820082 N-Acetyl-beta-alanine 4861516 2516337 3723172 2970531 3762997 3026979 4382759 3667328 278167 222763 371419 223254 288891 257128 347972 243233 L-Glutamate 5-semialdehyde 62349236 42493188 62995848 47973284 61883732 70745376 49306520 56216808 183722688 199159936 177857520 179373632 197180016 187955472 180108480 181859392 Creatine 517246144 215840160 447711808 326708960 516218560 407814016 594815424 455859744 15428205 16811740 17624840 16583370 17173666 17616314 17148168 17064542 L-Leucine 82329304 80140912 92320216 69020368 137930448 104009112 84237072 76011008 148807472 164829232 151260432 150075088 170957728 144192480 151093824 151579280 3-Ureidopropionate 94476 102267 137816 94345 163084 127639 121982 104656 976740 1098115 985965 1063544 1089721 1103351 1040809 1060791 D-Asparagine 433325 300258 424517 295777 530217 483900 484621 434982 976740 1098115 985965 1063544 1089721 1103351 1040809 1060791 L-Asparagine 14775496 16551429 15327599 12966226 20965748 18697200 13842554 15531930 38861204 39523032 39449776 37481116 35880308 35821760 36593748 38663424 Cinnamaldehyde 0 0 0 0 0 0 0 0 539492 637457 284054 437707 353248 348869 252614 731993 Methylenediurea 293272 157794 237348 170029 264534 257432 260671 213370 56613 54520 120461 0 94252 54935 90945 63268 L-Ornithine 1345515 1985521 1522658 902431 2561161 2139932 1084922 1297016 3306911 3619097 3282076 3018666 3381933 3435764 2900252 3437948 3-nitro-2-pentanol 2984845 1095940 2828089 1661750 2006337 1620524 3176026 2676172 21207 31608 64065 12756 31370 34245 0 28372 1-deoxyxylonojirimycin 459331 329213 643702 293829 461631 398759 585074 383572 21053 0 0 0 0 0 0 0 Cinnamyl alcohol 198211 145348 160347 202071 114312 196400 170392 159843 1818141 2037593 690763 1673250 1012783 982652 928193 2987364 Adenine 2091333 226313 2592062 1230362 1942272 1107983 1580647 1755331 84168 78790 92446 95294 70486 84700 70610 156279 allopurinol 102427656 329655 493744 317187 647081 517214 444355 425006 360704 374445 387205 274897 460252 404938 493610 413227 Hypoxanthine 118870 34770 0 35222 97708 71182 38252 39724 137208 147406 307992 107715 223830 211014 298720 158520 D-Apiitol 164915 105192 86467 105880 98396 118586 101874 121034 80798 117863 91174 68870 129503 107295 117417 98135 Anthranilate 681952 1236236 540511 1663491 640332 848398 1015834 896672 290094 387703 362497 227482 362189 239533 287169 293855 Urocanate 261299 260218 248918 257319 282540 335237 251013 248729 251953 314488 383391 227160 601276 342703 237728 232984 3,6-Nonadienal 428594 380322 355532 340443 357627 356008 345774 383506 46182 77386 67602 38715 87442 69649 46518 74930 Acetyl phosphate 66194 0 144196 129623 166957 112533 144567 190857 0 0 0 0 0 0 0 0 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone 834697 664159 710224 663006 860092 638652 913975 866371 0 0 0 0 0 0 0 0 Methylimidazoleacetic acid 213244 128313 209606 144293 236632 224633 210911 149544 204597 167527 161279 173003 186864 216007 168222 172504 4-Imidazolone-5-acetate 245314 106741 220216 240763 304842 308156 250424 286761 0 0 0 0 0 0 0 0 4-Oxocyclohexanecarboxylate 961198 521397 973482 790121 411165 761584 341929 893257 251970 146408 208452 260876 143648 147746 209960 85233 FA (8:1) 192117 202482 144563 134589 105924 141595 147369 149521 58810 102233 84086 71483 76121 144334 99462 77033 4-(Trimethylammonio)but-2-enoate 70516 81140 74170 88158 81444 63248 88582 55124 73776 86932 86700 108492 94708 89505 81562 90009 2,3-Dimethylmaleate 1119357 1320544 1046085 807125 2086234 1825510 843631 800633 2520829 2686675 2396841 2397688 2590738 2926169 2228874 2607661 L-lactide 102324 70050 85532 114049 130067 81553 74318 106883 0 7205 8662 13655 8397 7762 6686 10599 3,4-Dehydrothiomorpholine-3-carboxylate 267445 405593 209281 139019 281054 306480 241461 130714 466191 440642 871928 577416 321152 468675 379036 732140 6-Amino-2-oxohexanoate 165087 187068 268198 179820 232848 229041 148642 148218 306097 383946 307288 301880 297819 361583 325754 314204 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 131631 89546 118779 100939 141990 115427 117906 115053 283337 335869 325280 260730 301642 331459 270786 288737 4-Trimethylammoniobutanoate 3598654 1993695 3546522 2904452 4508875 3104656 3854493 3584908 255706 341570 220244 362200 366673 263172 250138 262486 3-Dehydroxycarnitine 121207 109629 122747 77334 190806 148887 101959 103335 193636 239959 214924 220540 224892 222751 225851 238524 ZAPA 141811 86815 109426 0 179533 125753 87596 52999 252976 392566 302850 438995 283942 456772 308415 413108 L-Glutamine 140537504 170871232 146947696 140265088 174718848 179938048 127920400 163490176 728042624 752722816 705765952 719085824 749120064 755444096 735440832 695162368 L-Lysine 3647434 5921536 4126602 2312337 8404113 7299189 3237822 3565908 16594660 17779804 16421350 16496948 17496172 18950046 16712292 16204045 Indole-5,6-quinone 111182 110519 106628 116178 117471 112417 117653 110067 116629 154279 110861 84914 111105 108062 105621 102917 L-Glutamate 268916448 233935616 262200880 214844064 284350080 280404192 263762992 240216784 60515496 68198752 67775992 60679392 66747312 63095668 64963148 63414200 L-4-Hydroxyglutamate semialdehyde 3548786 3041478 3343236 2859655 3040389 3007405 3082366 2714969 281851 269977 258113 220863 276310 229348 283031 254726 O-Acetyl-L-serine 10955987 6763250 12057736 8607335 10522552 8903651 12287101 10049713 264044 261111 401180 264524 359938 303329 333810 328181 D-Glutamate 4581758 3803939 4018603 4291714 4146602 3735315 5779208 5365198 50848 63254 54703 43524 105180 42983 44354 64031 N-hydroxyisoleucine 81201 51483 94257 80443 133013 97051 85732 89257 137355 144633 142990 128645 162749 124588 116339 129206 Fagomine 261770 241756 288021 199163 432902 389519 300963 259196 410361 405260 504330 498115 457228 407359 415005 459280 L-Methionine 47359096 46245104 53006480 37066304 76057024 57897024 53354280 46771720 90556872 104027896 87811576 88157952 95135560 94791520 92323976 91666328 N,N-dihydroxyvaline 275298 121055 182154 162437 377679 181006 143815 141956 27400 121326 75215 31549 113997 61618 32895 176798 7-Methyladenine 117193 51015 110379 80885 128163 86559 124029 120830 0 0 0 0 0 0 0 0 1-Methylhypoxanthine 571874 471745 653465 512051 1153349 581452 617888 613478 130230 133366 129227 119096 161648 145949 156318 143790 4,8-Dimethyl-1,3E,7-nonatriene 403601 641677 695176 871039 824815 694748 726309 627349 414525 252280 265900 209050 418823 190535 248454 35998 2-Hydroxyadenine 232753 132781 236229 142461 311718 177583 214869 194577 148883 201934 166648 135653 213504 167683 215106 209533 8-Hydroxyadenine 143546 95436 116771 40664 194883 105388 190320 149181 0 0 0 0 0 0 0 0 Dopaminequinone 1347342 773195 1009263 951782 808852 1226934 541659 962661 1692469 1732524 1518320 1549815 1656477 1819793 1694364 1446608 Xylitol 509595 300166 497507 248412 549836 343614 368957 354799 932001 860899 956049 931090 901489 908850 860532 992517 3-Isopropylcatechol 187682 215548 291414 341551 210836 412650 193047 335270 23583 0 0 0 0 0 0 0 L-cysteine sulfinate 0 0 0 0 0 0 0 0 164797 257278 185765 168499 215799 107418 127239 114775 FA (9:2) nonadienoic acid 656212 716552 491738 641556 549377 688523 599992 729986 106383 92633 122200 101648 160886 115410 108436 77816 FA (9:1) nonynoic acid 127784 125797 107689 123510 157584 173861 165177 153015 81307 87235 72878 74203 89849 124824 83685 78508 [PR] 2E-geraniol 0 0 0 0 0 0 0 0 70376 82070 81345 61741 118561 120058 62700 41755 N-Methylethanolamine phosphate 1291984 1276447 1777467 1136084 1602077 1486770 1550907 1385885 0 0 0 0 78529 0 0 0 (3S,5S)-carbapenam 466305 190001 405943 160724 291235 167108 369300 207315 0 0 38951 30860 38830 0 0 40257 L-Histidine 48043160 44108496 50262096 36898756 60449744 56648348 41903172 42963928 129479744 144354304 136432400 124494664 136259440 131822392 118072904 125381856 Uracil 5-carboxylate 274451 182560 230420 235568 245755 190818 241349 229138 0 0 0 0 0 0 0 0 [FA oxo(8:1)] 5-oxo-7-octenoic acid 1513003 1280809 1294893 1192245 1262064 1301681 1142840 1384809 265741 399862 243221 209835 178937 253058 233705 214200 Homostachydrine 140515 127718 155084 101313 160282 123269 134325 102552 173450 150730 192506 182635 147745 180374 140603 157461 2-Isopropylmaleate 120926 78522 107344 86302 117902 97782 108472 93351 142233 146610 160448 109866 116713 116496 104084 116050 5-Hydroxyectoine 0 0 0 0 33872 25192 0 0 80190 92518 68062 68823 80300 99497 108919 100164 FA oxo(8:0) oxo-octanoic acid 200538 164616 217812 183080 436206 219308 324570 329955 35411 68799 55292 28304 124697 30293 70435 17402 Methacholine 626479 465786 769423 549969 715585 527841 731298 628744 85075 102967 87751 100295 75230 117426 92208 96706 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 1597058 1574586 1644365 1749896 1884624 1621112 1702731 1372741 186472 281593 123619 237964 247732 162682 125660 239962 Daminozide 2567639 1676245 2712848 1603909 3475248 1082047 2739022 2027102 0 0 0 0 0 0 0 0 N6-Methyl-L-lysine 1689333 1322726 1877496 1294785 1932672 1386033 1865238 1938673 119238 117116 95921 105962 97113 132572 101828 106783 O-Acetyl-L-homoserine 448982752 411242144 361025408 120368032 434204512 341210944 310737856 208323072 112711 157453 164446 162659 179921 197675 132377 185851 L-Glutamate methylester 7417078 3672876 6817210 4617975 8255780 6326732 7659645 5529273 148260 138844 156323 163462 153686 166092 192678 189292 L-Carnitine 11818961 8135674 16119948 12140695 14131388 11726319 14968822 14579005 2472245 2465700 1936105 2309451 2137273 2136650 2013227 2099165 Umbelliferone 1007229 546084 796820 914904 784377 736750 1012706 1332523 0 0 7627 16368 15257 0 0 0 4-hydroxycoumarin 80894 45924 72698 90784 107225 70386 90839 134342 5594 5011 4291 5279 6621 5134 5119 4143 3Hydroxycoumarin 199597 115756 189846 210551 154949 112442 184454 370357 5604 6507 6829 5980 8110 7556 6797 6927 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one 128009 0 143526 82770 82895 104473 106236 111225 0 0 0 0 0 0 0 0 Methomyl 683171 966785 415625 54219 816258 404153 321116 188901 38399 0 46097 46295 50475 44872 27538 36315 N,N-dihydroxyisoleucine 629735 411039 335919 464838 621843 351678 382563 316032 0 0 0 0 0 0 0 0 Deoxymannojirimycin 0 28662 0 33833 43656 0 44150 0 92471 81457 76047 77754 98693 76397 85943 119687 Ricinine 43919 66675 0 41253 29654 62820 30896 35517 90768 148209 23625 111182 43375 121221 62635 57868 4-Pyridoxolactone 397996 378412 367800 396024 354668 429164 358949 362623 384304 431008 447775 387360 425025 456111 430624 437686 L-Methionine S-oxide 535458 364505 517234 373619 665517 626230 515586 532188 4345269 4431155 3796894 4850856 4107676 3811509 3801215 3643164 7-Methylguanine 727969 692752 572240 296879 682141 451664 659085 510565 0 0 0 0 0 0 0 0 3-Methylguanine 461478 447426 834077 428453 849496 650133 685888 573680 649192 670058 728900 596054 855611 727871 983747 780655 L-Phenylalanine 42307648 38123140 45431844 31255858 60848828 52075876 40981652 42619304 73283912 87938040 69502232 72831264 79495360 76507248 74362096 88856104 Phthalate 77063 0 73717 93992 43087 30366 121467 103657 217154 218945 238478 226404 234724 209848 240802 202990 10-oxogeranial 718506 798068 894016 828441 968407 1043104 645811 808037 99298 118054 97601 72105 110222 110057 107822 129160 Pyridoxal 307360 141900 454334 452443 542287 418485 460887 530388 167444 125031 182937 153092 187349 181228 169668 149860 2,6-Dimethoxybenzoquinone 1384801 1202227 1359790 1518484 1364220 1380676 1695684 1574943 0 0 0 0 0 0 0 0 1,3,5-trimethoxybenzene 3325981 2595278 2861495 2708132 2800746 2892654 2840487 3198397 249493 126663 299853 188825 130016 231812 316261 118758 Iridodial 467135 524718 485583 523596 440683 480972 502280 507987 93796 117952 110127 108738 131759 149444 96756 85583 Phosphodimethylethanolamine 43911272 10213553 40024296 37924868 32377158 26587660 50367720 42321688 33068 38508 63594 55466 33424 56364 72396 0 Pyridoxine 11671429 6564996 13066790 8178744 19854472 15080680 9772475 12419445 31911696 33613076 31165276 31240582 31054890 34290088 29804620 27276762 N(pi)-Methyl-L-histidine 2155979 1837717 2225102 1541713 3134160 2487107 2254086 1815478 6353953 6030974 5696256 5715417 5511547 5718320 5795337 5475574 3,4-Dihydroxyphenylethyleneglycol 2056516 1443026 1632842 2261817 1399029 1725707 2072984 2007068 0 0 0 12109 6114 0 0 0 fumigatol 3085294 2442695 2875680 3063221 3358023 3135336 3150590 3517480 0 49086 48654 58351 21311 14241 15318 18284 Furfural diethyl acetal 1489816 1829407 1322622 1645640 1546347 1616731 1891609 1848754 112511 245664 228413 146605 275336 285089 146641 197377 trans-3-Octenedioic acid 230953 188479 290089 238064 314772 211147 228764 253234 88695 63434 75515 67929 87928 72555 75459 70424 cis-4-Octenedioicacid 802829 331545 386269 462297 448448 372000 399702 468272 58604 58069 55595 63924 57349 54333 62107 58309 Glycylproline 245658 118431 267371 139522 233681 187396 252084 228573 0 0 0 0 0 0 0 0 N-Acetyl-L-glutamate 5-semialdehyde 7711532 3508278 10995702 8312901 4995068 6402433 6405595 7552978 0 16995 19028 0 0 0 23648 16255 5-Guanidino-2-oxopentanoate 412894 170148 522200 495005 257140 239572 352137 441139 562982 811023 807308 868596 721429 1036861 672187 842926 L-Indospicine 0 0 0 0 0 0 0 0 44918 75824 55781 73798 45169 91939 40794 69495 N-Formimino-L-glutamate 711281 403255 694323 417081 689602 494784 652434 550106 42244 34919 58556 25129 0 0 0 35003 N-Acetylornithine 201071 177318 181303 116661 224179 221567 172096 160393 1307530 1571335 1329188 1378799 1318975 1426891 1327849 1349090 L-Arginine 62259776 77739592 63417660 40782212 103687680 86831896 49849284 53702004 160498368 150315808 153788768 157872080 154197216 150323088 151393616 156254064 Ne,Ne dimethyllysine 212753 214907 265569 172366 345365 256890 245361 223461 236565 268852 247457 249280 227089 283248 281767 244507 Calystegin B2 213743 116212 226604 212934 201403 219590 299383 243425 26119 46155 27544 21972 22096 25478 28031 32050 N-Carboxyethyl-g-aminobutyricacid 326596 290014 264448 88649 283782 181287 195475 173147 71105 46612 57171 34972 77363 40329 34053 55437 Argininicacid 1206522 882464 1755789 1012581 1268653 870233 1147134 955496 416152 457309 461666 547631 436919 480397 352573 361695 L-Citrulline 1188800 955925 1301912 1012581 1623406 1306833 1059523 1128446 3349849 3214538 3414943 3171877 3401711 3256329 3432806 2972563 N-Carbamoyl-L-aspartate 903021 816129 688162 696244 459945 455771 508459 448106 0 0 0 0 0 0 0 0 Herniarin 94847 80699 117833 90035 132633 108803 96866 101799 1734965 473247 1307484 604435 2665726 395848 1521289 372028 Allantoate 0 0 0 0 0 0 0 0 222665 231383 202884 191359 198566 183708 210175 236608 Alliin 189327 224167 207381 202863 244055 215194 252043 196829 0 0 0 0 0 0 0 0 5-Hydroxytryptophol 199335 127601 250758 177379 291165 180992 267140 176797 23066 20677 62956 47879 0 21981 37457 23536 Eugenol methyl ether 844813 851769 644650 902649 810149 802134 808548 933359 183724 183512 166710 198066 156492 157110 158622 176733 D-Glucosamine 2888029 2176394 2837418 2027072 4500426 3043737 2977838 3045177 13301742 14429832 11715709 13302174 14508075 14228856 13379282 14505033 Coniferyl alcohol 709645 744440 542380 666376 693983 600731 725388 826246 0 0 0 0 0 25031 24182 0 DL-Methionine sulfone 50485 30917 73085 43816 90142 97071 66630 82127 163676 158672 180163 163317 186074 147625 154204 170719 L-Tyrosine 17216780 15037364 19062592 10979304 29723354 23112288 17664136 17681556 78621352 83715080 77810520 74527864 89454576 85795440 74927944 79830608 triethyl phosphate 274005 327596 309057 296114 290192 437052 191067 351316 156110 48449 112004 72311 176388 104709 145530 54186 D-Sorbitol 1194529 832999 2041257 888513 1538879 1376031 1285916 1150039 9845562 10936393 10577517 10437118 10937999 11505292 11181297 9652086 Choline phosphate 2438748928 2200291840 2353938176 2244306432 2531181056 2258294784 2348332032 2280350976 11644712 9854632 11017674 9565490 13061891 11611633 11973788 10783588 3-Methoxy-4-hydroxyphenylethyleneglycol 1852550 968228 1571324 1199050 1281811 1382682 1442125 1804424 21233 63406 6347 5425 15426 10033 17426 8831 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 4054950 3170519 4126644 3883768 4717635 4189365 4660807 5438275 0 25116 49618 13151 0 15703 14605 15070 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 549236 683482 682421 848604 750050 704671 736876 717618 115012 112456 78626 82676 140883 144192 116781 97353 gamma-Undecalactone 64567 0 68021 92368 0 107460 54348 0 243986 281251 297705 140780 374786 352550 186886 158918 FA oxo(10:0) 173173 256420 207470 193173 173391 264846 161480 232734 89973 57362 77549 66092 43559 81852 58477 31254 2-(Acetamidomethylene)succinate 375571 177174 387095 339136 400085 357562 444363 517282 0 0 0 0 0 0 0 0 5-guanidino-3-methyl-2-oxo-pentanoate 0 0 0 0 0 0 0 0 1466813 2057338 1909865 2176091 1735825 2702175 1631714 2293439 N-Heptanoylglycine 1135279 1602645 1275895 1321523 1567799 1051772 1157724 1146948 210244 225229 264906 208021 291934 303569 247098 240369 N6-Acetyl-L-lysine 261564 169802 293282 172045 323117 235163 242937 254401 301872 256343 319768 278943 322902 278591 290446 331401 Ngamma-Monomethyl-L-arginine 37744 34958 30904 18099 50038 46399 26439 36075 112863 125283 135565 137362 124834 156686 129013 121899 Homoarginine 705986 92963 685402 415646 550737 559146 532966 397087 0 0 0 0 0 0 0 0 3-methylarginine 61693 72472 76007 55831 98505 94073 63057 61047 117309 91997 113976 98032 104078 102228 100550 101685 N6,N6,N6-Trimethyl-L-lysine 1606172 1344657 1921867 1196515 2325895 1690046 1804962 1538141 724577 755497 790561 735681 837778 737260 744891 738811 L-2-Amino-6-oxoheptanedioate 5133319 2371622 5111386 4721791 5670761 5236238 4735549 5217831 0 147343 28060 0 105048 31928 0 175075 N-Amidino-L-glutamate 173929 200527 171954 165372 246588 209420 158936 229123 323013 402922 350412 331573 351414 420574 323179 329785 2 -(Butylamido)-4-hydroxybutanoic acid 1053212 1035633 1195022 1425854 1104140 1539217 1126809 1414859 234583 216643 232952 226886 227248 236104 227592 237515 3-Dehydroquinate 0 0 0 23475 32797 26882 0 0 185022 165843 166176 151850 191217 161253 233387 175166 N-Carbamyl-L-glutamate 704212 393810 720937 763972 811165 881592 688717 779300 0 0 0 0 0 0 0 0 Aldicarb 0 0 0 0 0 0 0 0 174617 247284 254803 293024 237896 312161 199472 373886 D,D-diaminopimelate 30444 43120 23888 23568 54505 46452 21436 27196 118202 114203 98702 110540 101563 118729 103087 114902 meso-2,6-Diaminoheptanedioate 1035212 78141 882448 1041282 711001 725404 1563189 1335730 75527 59314 116914 64004 120693 76654 120148 129719 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 42279312 47313728 47782056 28015090 57132112 11467070 33797144 15571008 5070228 1735734.5 1922253.375 2036574.75 3691014.5 1730320.5 2183746.25 837556.625 a Cysteine adduct 5339807 1497870.875 4318951 3763568 7577816.5 7678328 4898540.5 5229730.5 192034.8125 220079.4375 164235.5 215387.3906 218690.125 177443.7188 240905.5 256540.0156 N-Acetylmethionine 354582.75 349739.9375 328157.1875 116217.0313 364643.0625 293020.4063 242126.5313 221132.4219 0 0 21408.33008 0 0 0 27524.39844 20496.76367 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 77092.5 48230.19141 108023.1328 77280.96094 152958.4844 114611.1641 111648.9297 138367.8125 0 0 0 0 0 0 0 0 5-Ethyl-7-methyl-3E,5E,7E-undecatriene 417255.8125 292747.4063 492710.8438 327099.9375 508986.7188 109026.3047 293304.2813 157404.4375 0 0 0 0 0 0 0 0 L-Dopachrome 137226.4375 102188.7109 149703.375 119635.625 176144.1719 126106.1797 146060.7188 111636.5781 0 0 0 0 0 0 0 0 4-Hexyloxyphenol 454921 684785.3125 412189.9063 612301 519294.3438 387465.3125 551154.1875 572758.0625 40794.00781 127641.6641 162942.125 96601.64844 127020.6406 194232.4063 80680.57813 90508.23438 D,L-α-methylphosphinothricin 157528.625 86852.11719 212319.8906 125874.9141 182706.9375 144699.0156 223325.25 188377.4063 0 0 0 0 0 0 0 0 2-Phenyl-1,3-propanediol monocarbamate 102031.7734 42900.13672 120727.4688 96879.13281 100620.5625 102670.6875 118329.4922 99365.52344 7161.950684 6209.702148 5303.157227 6047.041992 7052.532227 5933.79541 6084.07666 6167.566895 3,5-dihydro-5-methylidene-4H-imidazol-4-one 0 0 0 0 0 0 0 0 143363.5313 181500.3594 169022.4531 223292.2813 163435.3125 207076.4844 159023.3125 223849.9219 FA (12:2) 307272.5 347431.8125 307961.7188 283849.75 443668.875 296181.7188 289263.2188 298823.6875 103939.3672 129321.5234 112950.7266 97250.17969 141641.5938 140608.0938 96731.89844 72909.15625 N-Acetyl-L-histidine 898688.6875 878883.375 773875.6875 502042.1563 1293337.125 962774.3125 739842.625 646226.4375 2527665.75 2837493 2691260.5 2239110.5 2839249.5 2433467.75 2286541.75 2171306.5 Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 650941.0625 333372.5313 659573.8125 517013.8438 973138.375 827517.9375 1095439.875 954296.125 38412.50391 35498.29297 29275.33203 29910.07813 52079.67578 43073.08594 31853.4082 43141.96094 Hercynine 69195.15625 134901.1875 63595.73438 166267.8125 89054.40625 110418.1406 148228.4375 80640.4375 0 0 0 0 0 0 84681.32031 0 1-(3,4-dimethoxylphenyl)ethane-1,2-diol 2253969.5 2344795.5 2529187 2626402.25 2573535.75 2426413.75 2400712.25 2720488.25 24884.89453 23943.08789 72337.11719 21073.45117 48928.71094 70432.24219 65148.07031 44087.25391 gamma-Glutamyl-beta-aminopropiononitrile 1067226.375 1197955.125 1218030.875 841982 1681618.125 1337351.75 859864.25 968592.375 4111120 5133452 4548957.5 4815550 5096842.5 4810936.5 4449885 4540906 D-Erythrose 4-phosphate 1323430.875 148484.4063 2654053.25 2463540 3303260 2385793.75 3773476.5 4960498.5 0 0 0 0 0 0 0 0 Dihydroclavaminic acid 60401.17578 79873.61719 85185.82031 46834.67188 113550.1406 101251.6563 33265.40234 50556.94141 10651802 9146886 10323869 10628982 8703628 9884220 8679706 6973204.5 Caproylcholine 356750.8438 289630 236698.5625 253410.6094 271502.6563 219094.0781 204268.7188 290220.4063 39177.11328 54676.23438 212025.4844 79087.73438 61782.15234 108510.0859 52284.05469 68584.76563 Proclavaminic acid 330064 217433.2188 478404.6563 271798.7188 368702.875 256351.7188 295614.8438 323721.625 0 0 0 0 0 0 0 0 Ile-Ala 1606441.25 905502.875 1647363.875 959542.75 1977933.875 1366275.75 1542193.375 1852619.75 85557.5625 143354.9844 145761.1875 65388.51563 93968.05469 56500.78125 75469.57031 105579.6641 NG,NG-Dimethyl-L-arginine 1299439.375 1148225.75 1595034.25 896728.375 2093266.125 1547258 1372600.375 1286331.25 1729574.625 1922274.875 2043409.875 1910619.375 2125539.75 2087810.625 2164775.75 1999482.625 N2-Acetyl-L-aminoadipate 1469635.875 743258 1735055.25 953579.75 1552296.375 1248708.125 1555468.5 1332577 143439.3125 141398.0313 137032.375 155777.3438 136720.4219 175890.1719 139005.7031 135129.0156 2-acetamidoglucal 1176203.5 791193.9375 1532284.375 1135029.75 1617563 1232741.375 1267397.375 1588748.25 0 0 0 0 0 0 0 0 O-Acetylcarnitine 15025825 8156813.5 14571178 8572157 14334209 10028485 18503756 12317380 890106.4375 989711.1875 1006715.5 912551.1875 985101.625 959395.125 916654.5 963544.6875 3-Butylidene-7-hydroxyphthalide 244833.6719 134788.4219 288497.25 276843.3125 406229.9688 388512.7813 257190.25 395883.5313 107977.8594 79577.21875 80552.88281 96052.125 106121.8125 101457.2891 75695.80469 77275.32031 L-Tryptophan 6298447 6409711.5 6598966 4836120 11113393 8554169 7108907.5 6561216.5 8070226 11497365 7348767 7678581.5 9990355 9133501 9918568 9750422 γ-glutamyl-L-alaninol 329677.4688 227944.5156 439190.3125 280010.4375 418513.0313 271724.9375 401937.3125 374843.5 0 0 0 0 0 0 0 0 N6-Acetyl-N6-hydroxy-L-lysine 248369.5156 281407.6563 307577.25 214547.2188 472623.375 568574.125 225425.0625 301111.125 0 0 0 0 0 0 0 0 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 231016.7813 184065.5625 263027.9375 208920.6094 336006.2188 239274.5469 295265.0313 247778.3125 0 0 0 0 0 0 0 0 Indolelactate 359323.5 331883.0313 388657.875 332410.9375 413990.0625 347369.625 371178.9688 260862.1563 274222.4063 401184 263099.6875 286825.8438 271864.125 253240.9531 314622.625 331271.1563 N-(3-hydroxybutanoyl)-L-homoserine 1189780.75 943809.0625 1061501.375 1223232.625 916392.3125 1129702.75 1015623.188 1320037.125 0 0 0 0 0 0 0 0 N-Acetyl-D-quinovosamine 2376313 1983866.75 2099273.5 2589761.5 2293293.25 1990224.5 2390845.75 2799983.75 0 20960.85547 0 0 0 24362.51563 26005.38672 23342.53125 Pantothenol 191124.125 216826.8438 232894.5313 226254.25 185058.25 232827.5938 202418.5 170357.5781 33843.34375 25963.13672 44553.94141 23132.83008 28167.91992 43689.58203 26373.88281 40097.94922 Phenylethylmalonamide 0 0 0 0 0 0 0 0 144375.2969 183747.1563 191404.1563 266865.9688 191728.2969 267849.7188 158318.0781 158771.1719 N-acetyl-demethylphophinothricin 155323.2969 161654.5 132797.0313 129727.6484 168410.1563 126101.5781 165520.1406 173033.3125 275994.2813 181785.9844 231893.6719 226407.7188 147822.75 242851.5313 169068.9063 193340.1563 L-Kynurenine 5889304 5146729.5 8090301 5849443 9170931 8617301 5938898 5997033 5743072.5 6862890.5 6816857 5657132 6778161 4591937 5657925 6365347.5 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 437636.3125 397433.625 384807.9375 448174.9375 417212.0313 417187.2188 388844.75 504558.9063 37354.13672 22547.32617 39940.15234 49606.45313 39759.34375 39344.19141 31496.67969 38667.60156 Sinapyl alcohol 625013.5 537253.375 485262.3125 460333.1875 412508.7813 451005.9063 552843.0625 656647.5 0 0 0 0 0 0 32961.05859 0 Phosphocreatine 4270750 4337955.5 4782475 3941950.75 5407262.5 5146704.5 4997655 4765823 0 0 0 0 0 0 0 0 P-DPD 362488.4688 143994.0781 414615.0313 225784.9375 235948.9219 179274.1406 329717.5625 272609.0313 0 0 0 0 0 0 0 0 FA oxo(12:1) 347809.0313 410920.4375 336001.5938 385896.875 346478.3438 333330.7813 413362.25 384739.3438 121120.0391 87086.79688 148910.8281 70196.125 94489.6875 167854.875 75545.67969 76089.3125 Dethiobiotin 147000.3438 100332.2344 205453.3594 106745.5938 160340.6719 132126.6719 147719.8906 134559.5 0 0 0 0 0 0 0 0 sn-glycero-3-Phosphoethanolamine 14492358 11903741 16644879 13358562 22089290 15006096 20015238 17166006 106159.4141 92742.59375 103526.5156 103132.0391 114309.4531 115855.3906 98599.82031 94266.42969 Val-Val 326879.6563 139953.3906 324367.5313 186895.2344 327639.9375 180421.8438 317486.4375 306391.8438 0 0 0 0 0 0 0 0 N-Acetyl-L-citrulline 1256787.875 1387013.375 1860410.25 1667185.5 3154554.5 2822542.5 942024.1875 1122573.875 374051840 360039104 368811840 375558208 327520256 378043456 314560896 262044896 O-Propanoylcarnitine 4675400.5 2702923 5772468 3425675.75 5774421 5027160 6493753.5 5891587 486182.5313 502248.25 527915.1875 550912.75 498837.6875 555444.875 499176.625 571442.5 Deoxyhypusine 67994.03125 88089.96094 88253.70313 45019.61719 111464.25 76113.67969 115576.4453 73583.0625 0 0 0 0 0 0 0 0 gamma-L-Glutamyl-D-alanine 1989158.75 1889824.75 2143121 2276103 3134628.25 2467789.25 2405785.25 2176531.25 1452239.75 2025168.625 1342584.25 1559410.375 1995676.75 1998503.875 1622795.375 1955471.875 Pantothenate 57478944 38215556 52890584 32806882 54484172 39440420 49553588 42352180 7449044 8865369 7646711.5 7448780.5 8339725 8052134 7230939.5 7524457 AMCC 1274068.5 662459.3125 974088.1875 405172.3125 945734.4375 736919.875 744619.125 477168.4375 0 0 0 0 0 0 0 0 5-Hydroxytryptophan 293806.4375 217351.4219 312625.9688 228091.625 291606.0625 250633.8281 263875.4688 222754.1406 193316.3438 246998.9375 178004.4219 216569.5938 195340.8125 182858.7656 220744.4375 217818.9531 Precocene 2 385273.5938 389640.1875 323820.2188 506794.125 386827.9063 411469.6563 370799.4688 522802.75 74551.22656 61253.96484 90969.35156 75323.5 52536.24219 100134.7734 65261.47656 71303.3125 N-Acetyl-D-glucosamine 919908.3125 548720.25 1078255.375 593707.875 925375.0625 784782.75 1010792.875 829841.25 132630.0781 124630.1406 124222.0156 91017.71094 119851.9219 112063.2266 130720.7422 95092.51563 CAPS 505800800 471488800 510955872 472692000 532916896 505470528 482580096 517848672 94142256 101431840 86041280 91535112 95333328 97805232 97312960 91976208 Cystathionine 55500.72266 44878.625 62010.84766 0 58243.08984 51253.89063 0 0 88248.22656 113899.3828 87180.13281 102869 87749.50781 92463.05469 89925.13281 132071.4375 6-Acetyl-D-glucose 332613.8125 22572.59766 404264.5625 288820 306992.375 203107.6563 504729.4375 504583.75 22708.35938 31003.66016 33365.82813 39350.15234 27759.81836 34287.23828 35909.48047 29840.32227 Apiole 325081.5 380922.5 331093.625 299288.25 291335.5313 342749.75 377736.75 341190.9063 1577422.375 508735.7813 1368295.625 668362.4375 2368495.5 594651.875 1436219.75 442398.6563 Phe-Gly 0 0 0 0 0 0 0 0 122946.1641 188182.125 151778.7031 225183.7813 157340.0938 208488.375 134649.8906 225304.2188 Bendiocarb 166415.8906 93101.05469 209531.4844 149483.9844 188984.75 204685.2969 122747.8672 161874.5313 0 0 0 0 0 0 0 0 Cerulenin 440869.6563 432925.625 456902.875 336196.5938 421332.625 385829.7813 443460.25 367257.8125 448846.9375 383139.2813 414804.5625 330651.1563 436768.75 413052.6875 414017.6563 415391.1563 Aspidinol 704607.5 666352.3125 549960.875 675569.5625 646578.3125 584664.75 683058.125 868516.5625 28576.57617 14673.88574 17486.57617 23396.73242 33977.16406 32380.70117 28596.33398 23244.06836 Carnosine 129146.8047 148220.4375 97983.70313 0 249042.7188 127392.8047 69813.96875 75833.71875 308381.1563 331600.25 307727.6563 315384.9375 329936.125 289478.2188 333889.4063 334609.7813 Deoxycytidine 632123.375 250675.3594 730852.75 410732.3125 580819.6875 452593.5625 639854.5625 519924.5 27781.84375 29031.5957 22974.8457 24138.62305 28165.51953 21658.3457 36844.53125 26467.78906 (S)-ATPA 0 145008.6719 0 0 206016.2031 181673.7656 0 0 677430.3125 587431.5 674496.375 691695.875 725828.1875 792660 632131.8125 671940.75 L-isoleucyl-L-proline 657620.4375 442303.1563 690605.5625 634105.5 858485.1875 696055.875 817604.1875 755463.875 148724.5938 158898.4063 149071.5 173268.8125 157971.9844 184439.9063 157046.8438 154855.6719 Leu-Pro 292647.5 222091.8438 265466.2188 263821.625 419364.8125 281333.9688 384931.0313 296998.3438 64529.94922 69764.60156 72434.74219 32484.73047 42131.3125 78182.6875 83662.23438 65969.60156 Ergothioneine 931523.25 398363.7813 784653.1875 549908.6875 737367.625 642044.3125 940511.25 665203.9375 117275.7813 77664.70313 77060.8125 80628.5625 79208.00781 53700.45703 137030.25 83941.89844 N-Decanoylglycine 500627.4063 588614.9375 1691245.5 580508.375 1022969.75 913878.9375 615073.375 978496.25 314003.75 351064.5625 1170262.125 291190.8438 724325.125 634650 249403.2969 386461.9688 [SP (14:0)] 1-deoxy-tetradecasphinganine 201029.4688 187602.7188 288327.3438 181307.3125 263365 179422.1563 224075.9375 223831.7344 770565.1875 919639.5 688672.3125 829734.25 808915.3125 776683.875 921663.625 875802 D-Ribose 5-phosphate 262622.9375 420162.1563 330874.7813 262488.8125 242111.7813 237619.4375 234708.2031 245684.0625 0 0 0 0 0 0 0 0 Aspartyl-L-proline 1109844.125 877924.75 1115449.5 693939.4375 1460991.75 1073261.25 1071608.75 1082316.375 0 0 0 0 0 0 0 0 Ala-Ala-Ala 0 0 0 0 0 0 0 0 125890.2031 114082.6563 117310.8125 139925.75 89692.00781 110990.9609 105577.0859 65675.21875 O-Butanoylcarnitine 4016745.75 2646691 3763856.75 2985931 3242419.75 2663627.75 3675271 2865649.25 414413.9375 375092.3438 389565.9063 316216.6563 416970.8438 381181.4688 347486.25 294806.4688 Boc-Asn 90375.00781 33391.30078 307041.375 615097.5625 174009.9063 156995.1563 259214.1719 437760.6875 0 0 0 0 0 0 0 0 (3R)-hydroxy-N-acetyl-(L)-arginine 3555459.25 2971145.5 3880210.5 3264063 6668387 5512322.5 2879542.25 4171021 0 0 0 0 0 0 0 0 Hydroxypropionylcarnitine 1396416.75 1119444.5 1112579.625 1296371.25 1023142.688 1476973.625 995522.875 1389706.625 382113.5 352607.6875 342007.625 354520.9688 377389.8125 339047.5313 370697.1563 338408.6563 Carboxin 0 0 0 0 0 0 0 0 20702482 1628483.75 5368496 6148335 27654892 1478078.25 6825508.5 722927.1875 L-Formylkynurenine 7504150.5 4515633.5 5807726 6277531 6377400.5 5398421 4337336 4823419 1198893.75 1297914.875 1477200.625 1197921.625 1267451.75 876312.75 1088439.125 1394578 N-Acetyl-D-glucosaminate 0 0 0 0 0 0 0 0 286579.9375 742878.75 326159.5938 284479.5 378349.7188 517336.0938 231014.7188 361641.7188 N-Glycolyl-D-glucosamine 865714.3125 501802.2188 717225.1875 636555 811529.625 751194.375 832274.8125 724345.0625 0 0 0 0 0 0 0 23683.21875 HEPES 694224.0625 2668343.5 1130061.25 1705944 867377.8125 3657911 1087323.25 1677420.25 2453419.25 3416136.25 4139835.75 1104235.75 10206567 3130531.5 969529.5 8265254.5 L-Cystine 204346.6719 445587.0625 59782.17969 0 150288.7969 120943.1563 38401.79688 0 56120004 59736256 56487592 57736276 58681408 60033460 54625964 54932968 Slaframine 1528507.375 894599.0625 1625896.375 1256688 2036755.625 1255503 2039344.125 1496161.125 116830.1875 87127.71094 120666.8281 122614.3672 141549.7813 109329.3281 100995.75 114745.3672 D-myo-Inositol 1,2-cyclic phosphate 1341010.625 1221964.875 1189015.75 1859227.625 2082123.875 2203750.75 1832564 1829534 1071358.25 1409513.375 1120240.75 1277409.125 1228477.25 1351107.75 1302418.625 1074251.375 Ala-Gly-Pro 153472.125 225349.0469 177770.8906 140793.1094 317409.5938 316471.9688 154434.4219 181172.3125 894475.3125 1042271.813 908494.625 857113.0625 867454 1104250.875 956415.4375 1019232.938 Gln-Pro 164965 225349.0469 196501.7344 113803.9297 317409.5938 311536.1875 154434.4219 148810.2344 794820 946499.6875 846877.25 894406.9375 878978.375 987639.375 907050.75 760112.125 N-Undecanoylglycine 1537823.75 1882807.125 3055357.75 1722349.5 1963614.375 2615869.25 2114181.25 4699484 798229.5 726667.6875 1506874.75 620945.1875 1465805.5 1035559.438 717217.8125 905747.125 [FA amino(14:0)] 2-amino-tetradecanoic acid 124598.8828 120215.25 294565.0313 575359.5 116521.0313 1630148.25 273353.5938 780394.125 2097945.75 1244470 1141173.375 1308238 1673115.375 1441866.375 1326409.75 808905.4375 Biotin 2443760.75 1650223.75 1966383.75 1362008.625 2265094.75 1709733.625 2034600 1528171.375 1705791 2290169.75 1908804.875 1841168.5 1987226.75 1844157.375 2000804.375 1805831.875 2-Methylbutyroylcarnitine 126618.7656 107740.875 174136.25 121566.7969 162160.375 144265.3906 120216.25 160713.0781 170169.2813 171585.3125 133517.5625 122487.8594 126232.6875 142149.0469 133039.8594 131875.5938 Lys-Val 3693826.25 2665683.75 4224722 2861650.5 5420842.5 3396248.5 4821854.5 4047876.25 39137.25781 43116.04297 35744.58594 36138.54297 43929.22266 40045.32422 35106.91016 43767.59766 5-6-Dihydrouridine 310994.875 191210.3906 336875.75 284530.1563 430221.6875 320484.625 345476.1563 307428.0313 88192.1875 135107.9063 127484.9688 95339.6875 145862.6563 85921.71094 113828.6719 121637.5234 L-beta-aspartyl-L-leucine 147834.4844 66162.5 216639.1406 142017.8906 193754.5938 135096.4219 199449.6094 173300.9531 0 0 0 0 0 0 0 0 N2-(D-1-Carboxyethyl)-L-arginine 627419.8125 256081.5313 773928.625 445591.0313 528841.25 450441.5313 772456.5 691387.875 402329.5313 375902.125 524172.0625 390001.4688 498509.8125 437887.0313 439542.3125 457614.5938 CPPU 0 0 0 0 0 0 0 0 2981912.25 2917808.75 2724157 2860910.5 2833061.75 3931721.75 2621140.75 2229616.25 Ala-Ala-Ser 0 0 0 0 0 0 0 0 98700.34375 86901.60938 96473.5 100520.9531 73896.25781 86437.26563 74874.85156 69077.0625 Hydroxybutyrylcarnitine 204878.9219 114034.9453 175325.1719 133680.4844 141160.3281 119773.4531 146810.6563 116000.1563 0 0 0 0 0 0 0 0 Norepinephrinesulfate 8239916 5891908.5 6815013 2070017.75 7913687.5 6241502 5707400 2892391 0 0 0 0 0 0 0 0 gamma-L-Glutamyl-L-cysteine 9946790 3056490.25 7404709.5 3756069.5 10744425 8563185 7291794.5 8428277 0 0 0 0 0 0 0 0 Methylripariochromene A 501963.8438 399892.2813 316174.5313 359124.0938 430698.1563 370793.375 383856.5313 490192.5313 0 0 0 0 0 0 0 86409.53906 Muramic acid 2378645.5 2081386.875 2220078.25 2018397.375 2523476.25 2007923 1838174.75 1982787.5 0 57378.20703 0 0 0 0 0 83047.39844 ubiquinol-1 718376 711001.6875 519711.5625 576084.375 725515.375 569235.4375 666998.8125 781693.1875 44757.33203 62562.65625 69898.25781 53977.35547 27722.00781 70897.71094 46102.30469 53188.11328 N-Acetylvanilalanine 258010.7969 162292.5938 298316.9375 255634.2188 225151.2188 205851.5625 267757.6875 235842.1875 0 0 0 0 0 0 0 0 L-Djenkolic acid 0 0 0 0 0 0 0 0 1210081.375 1084617.75 1301253 1233591.75 1141135 1103891.875 1270240.625 1264210.75 nicotinamide riboside 315191.25 108719.6953 541032.625 364789.9063 346261.3125 275067.4688 486385.9063 489328.2188 0 0 9784.811523 8838.996094 12408.75684 9956.517578 8052.819336 10590.19629 L-Pyrrolysine 101850.2422 99795.0625 87081.49219 94444.54688 144902.0156 109588.8281 88294.42188 96141.83594 212926.25 276726.4375 237374.7656 217650.4063 277952.5625 205597.2656 249429.2188 209044.5781 Palmiticamide 317258.8125 255441.9688 291778 523668.8438 403730.125 573701.5625 433531.0313 453983.7813 668254.1875 644818.5625 827193.1875 970474 818512.1875 495694.0313 688877.125 727098 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1317267.125 914970.75 1416938.5 1168540.75 1950125.5 1143720.875 1615587.25 1534248.5 139553.2344 131518.2188 179447.9688 144879.5938 140849.1875 113036.2813 117134.4688 139488 sn-glycero-3-Phosphocholine 1094761600 320361632 1203688960 968789056 1548460800 1054716672 1456496256 1396210560 10183572 11646077 10478946 10428300 11897658 10651429 11599505 10540361 D-Glucono-1,5-lactone 6-phosphate 719666.875 656470.25 855640.25 1353059.375 1363294.625 1261751.625 798173.375 937553.5 0 0 0 0 0 0 0 0 (1-Ribosylimidazole)-4-acetate 141942.1094 102065.3359 177491.6094 151620.375 286746.1563 228726.3125 300073.7813 239409.9219 0 0 0 0 0 0 0 0 Linatine 0 0 0 0 0 0 0 0 272288.1563 310424.25 277035.3438 345690.4063 265361.6875 370887.3125 172152.6094 208249.0781 Ile-Lys 1198699.375 711879.625 1743155.875 916526 1684706.125 1104059.375 1437384.375 1358913 0 0 0 0 0 0 0 0 L-gamma-glutamyl-L-isoleucine 425820.5625 280109.1563 440593.9375 434387.2188 664707.3125 406062.4063 408757.125 385521.9063 53767.24219 45452.65625 69370.42188 44251.11719 71256.97656 65010.45313 44613.78125 65304.75391 L-gamma-glutamyl-L-leucine 307607.2188 445911.9063 375873.1875 282946.3125 446770.4375 461658.4375 315612.9063 287151.3125 165333.8281 167325.9375 118609.7578 136145.2656 155656.8125 134342.4844 128210.25 163987.4688 Lys-Asn 1272593.25 937281.5625 1254577.375 1215179.375 1471107.125 1214070.375 995825.8125 1062845 0 0 0 0 0 0 0 0 Ala-Asp-Gly 623431.125 357914.4375 606074.4375 293269.5938 587962 396896.3438 517984.0938 452615.8125 184531.3125 207220.7813 222852.5469 190343.8125 283841.0938 242249.3438 230127.8906 264754.0625 Glu-Asn 63477.67578 0 98378.95313 0 0 92098.89063 0 61386.25 0 0 0 0 0 0 0 0 Asp-Gln 0 0 0 0 0 0 0 0 743927.6875 634343.8125 613364.0625 562399.6875 497615.625 681978.6875 534937.75 461014.1875 Heterodendrin 1541973.625 1180568.625 1450543 1566038.625 1314420.5 1311070 1429877 1598472.375 0 0 0 0 14445.75781 0 14397.56934 16276.20898 Gammaglutamylornithine 304654.3125 250166.2188 383932.75 155623.8125 346520.375 300406 360426.8438 303072.2813 0 0 0 0 0 0 0 0 Aspartylysine 234873.3281 131208.5156 266975.9688 208173.6563 298972.3125 204452.8906 290794.9688 275049.125 0 0 0 0 0 0 0 0 Epinephrinesulfate 0 0 0 0 0 0 0 0 143508.0938 177086.6875 187153.2656 182437.2656 169823.6094 201638.6094 151353.2969 155038.7344 Thiamin 238264.0781 136684.5938 201077.9844 134127.8594 252853.1875 205539.9219 150131.2813 215931.2813 2802218 3105705 2750505 2761383.75 2885475.75 3062803.5 2753045 2481214 p-aminobenzoyl glutamate 0 0 0 0 0 0 0 0 144451.4219 205736.6563 148711.2813 160679.125 200083.8281 152344.2969 169491.6094 165029.2188 Tributyl phosphate 296854.375 398400.7188 423738.5938 910966.6875 416099.7188 1807013.375 387367.0313 1841041.5 1060044.125 757950.3125 698068 654344.125 1291169 836796.6875 762411 250943.8594 Miserotoxin 1634376.625 1200078.875 1738582.375 1523526.875 1973022.375 1525461 1888186.625 1697475 0 0 0 0 0 0 0 0 Neuraminic acid 0 0 0 0 0 0 0 0 142977.1719 229305.5938 120928.3906 165112.5781 167708.9844 184078.6875 153377.8281 161182.8281 Adenosine 28828700 1450390 45245272 19468696 53591128 35041928 47581184 41412944 82836.875 60500.65234 130386.7344 47502.72656 49084.5625 95884.16406 76831.88281 103418.625 Inosine 5714377 2381022.25 1784553.125 379868.4375 1782368.875 735790.875 1216198.25 826619.9375 0 0 0 0 0 0 0 0 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 2491370.5 2038349.625 2375123.25 2215614.25 3040302 2282283 3093205.75 2543346.75 0 0 0 0 0 0 0 0 2'-Hydroxydihydrodaidzein 208509.8438 222655.4688 390243.0938 451785.75 264898.8438 436405.2813 488505 486576.0625 0 0 0 0 0 0 0 0 7,8-benzoflavone 394304.5 378121.375 324223.75 176474.2656 367789.6563 259288.5469 440866.5 358781.375 48604.88281 57860.54297 53170.51563 47935.94141 48906.53516 44707.69141 53854.41016 49441.4375 N-succinyl-L-citrulline 2143300.5 2208820.75 1979435.875 2045082.25 3140380.75 4068041.25 1043166.813 1215249.875 0 0 0 0 0 0 0 0 Gamma-Glutamylglutamine 2861499.25 3460196 2906651.25 883989.5625 4987121 2640656 2334799.5 2133589 1182111.625 1847318.125 1261049.875 1530822.75 1767590.75 1610759.5 1498893.25 1716610.5 Epsilon-(gamma-Glutamyl)-lysine 115435.3359 88525.9375 94506.42969 120156.0781 147793.5313 158639.8906 162140.2344 86530.21094 87051.54688 94127.55469 120139.1328 112199.9844 76532.41406 101997.5859 88476.49219 108234.1563 [FA hydroxy(10:0)] N-(3S-hydroxydecanoyl)-L-serine 2929789.5 2611129 2372567.75 2280422.5 3055955.5 2382209.25 2926153.25 3152500.25 0 0 0 0 0 0 0 0 Glu-Glu 8623551 6526582.5 6251659.5 3614767.75 8818538 5843506.5 7047180 5631936.5 189930.2031 303472.2188 196712.8906 199503.25 289381.25 240239.6094 285770.7188 303668.125 2-chlorohexadecanol 3916145.25 3481997.75 3033694.5 3013317.5 3236803.75 2278829 3039422.75 3660246 4044638.75 4928474 3661503.5 4041852.5 4193681.25 3671332 3869567.75 3419319.25 SP (4:0) 93960.11719 132260.2344 74381.24219 307332.9063 126754.8984 214312.9844 295814.5313 270983.75 228750.6719 190252.5625 319051.9688 356068.4063 259704.5156 347841.7188 246015.6406 189287.0938 Dibutyl phthalate 1024442.188 826104.875 753131.0625 1159940.25 1343408 1411581.5 960993.6875 1103340.75 562498.25 468594.8438 520060.7813 460266.0313 740281.25 508459.0313 534310.25 500284 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 344913.875 476339.1875 185429.2813 439357.4375 433530.625 477297.8438 552408.6875 425365.5 373246.2813 477475.7188 527406.8125 284683.4063 547912.375 429851.2813 433624.5313 425429.875 Linoleamide 542856.4375 559690.0625 414434.9063 799001.9375 520324 818012 706777.9375 686004.0625 1202019 1619904.25 1685780 1363429.375 1557540.625 1152000.875 1571629.875 1128336.125 Cys-Cys-Gly 0 0 0 0 0 0 0 0 339166.1563 386551.3125 411942.3438 428611 324842.25 449303.8125 279478.3125 432182.0625 2'-O-Methyladenosine 922958.25 512321.0313 1094362.875 783659.375 1102537 774020.875 1115966.5 1178013.5 284593.375 250982.2813 246725.7813 203083.1719 270888.7188 199376.875 265118.7188 277424.875 [FA (18:1)] 9Z-octadecenamide 757258.25 625976.375 1098468 1753946.75 887386.1875 1552258.125 1262270.625 2092417.625 2351037.25 2512729 2364900.5 4876867.5 2937293.5 2058614.625 3914759.25 2323852.25 8-Oxocoformycin 651648.625 527478.9375 766323 592553.9375 1212343 719203.125 851966.25 735370.625 156235.8281 279626.25 168292.5469 167283.4219 296132.9375 183953.8906 193489.25 197428.75 Guanosine 385709.9063 222474.9531 401016.375 184130.5469 730194.5625 321389.7188 473983.8125 512771.6563 0 0 0 0 0 0 0 0 Octadecanamide 462927.7813 433472.9375 349178 622243.9375 435473.5938 831421.6875 568464.8125 785267.875 1288142.25 1006293.063 1507699.875 702475 1282598.25 627506.125 1057470.625 937307.25 Xanthosine 96766.35938 0 29910.92578 0 122137.4063 144061.6875 73091.57031 50410.38672 0 0 0 0 0 0 0 0 N4-Acetylcytidine 216524.125 158835.75 297291.9688 186161.625 330417.5625 222830.7031 269306.125 255187 104138.4453 86980.60156 82145.28906 85472.52344 99913.57813 87997.57031 106554.4141 86462.78906 5'-Phosphoribosylglycinamide 412617.4688 466839.9375 394439.3438 492280.5625 314976.4063 286186 170197.7031 234224.3906 0 0 0 0 0 0 0 0 Sphinganine(d17:0) 749864.6875 582005.8125 827337.625 598485.5625 623532.125 570473.75 566218.1875 843786.375 140362.8125 147939.0938 127164.1719 120981.3359 148588.7969 120151.2188 106586.3906 145071.3438 Asp-Arg 323327.4063 203576.7656 386583.3438 277257.4063 420243.5625 339419.2188 487045.2813 384172.4063 0 0 0 0 0 0 0 0 γ-glutamyl-S-t-propenylcysteine 540463.875 418504.9688 249750.5469 89247.07813 387989.7813 366168.5 179171.4844 105994.5859 0 0 0 0 0 0 0 0 N-Succinyl-LL-2,6-diaminoheptanedioate 2156253 1500616.5 2183110 396774.8125 2891680 1355823 1081813.25 403663.625 0 0 0 0 0 0 0 0 N-Succinyl-L-L-2-6-diaminopimelate 0 0 0 0 0 0 31923.26953 28554.88477 128399.0234 186939.375 136329.5 120013.3984 155961.7969 179487.8125 120414.625 166879.4063 Ala-Asn-Ser 1265101.25 925628.0625 1321475.5 1240379.875 1343927.125 1223189.5 1022954.688 1021650 234585.4844 232144.4531 233035.4844 240896.6406 238898.4375 263818.1875 255054.4844 280022.625 S-(3-Methylbutanoyl)-dihydrolipoamide 1036744 1080978.375 1034203.438 1072547 1025028.25 958694.4375 952254.6875 1000487.125 0 0 0 0 0 0 0 0 S-(2-Methylbutanoyl)-dihydrolipoamide 1476474 1088735.875 1334650.25 1159682.75 1280052.125 1496568.75 1218741.125 1505296.25 0 0 0 0 0 0 0 0 N-Acetylmuramate 0 0 0 0 0 0 0 0 349159.6563 640798.5625 401236.5625 487766.7813 400833.75 593494.4375 380785.4063 404253.5313 N-Glycosyl-L-asparagine 2581464 2193744.25 2534216 2097552.5 2635300.75 2425561.25 2417758.5 2049638.75 995215.0625 1671151 893183.875 1145264.125 1264336.5 1288629.375 834550.375 1201682.25 [FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid 277121.8438 373050.9688 182199.3125 268106.875 225573.4063 298546.5625 288684.5625 263865.5313 245633.6563 188931.0469 152485.2969 0 211352.8594 118983.9844 141161.2344 153260.3594 Aminoimidazole ribotide 1035269.125 1220415.875 1185915 813900.0625 0 0 0 0 0 0 0 0 0 0 0 0 2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol 0 0 0 0 0 0 0 0 156278.6875 197529.1563 186783.2344 195030.6094 185781 168241.3438 221437.9219 190981.8438 5'-methylthioformycin 916730.625 643456.9375 1203921.5 723221.4375 957582.875 726166.3125 966992.5625 799921.125 0 0 0 0 0 0 0 0 5'-Methylthioadenosine 11086383 5159102 13761094 9556917 9254007 8124723.5 13863614 14540024 560452.5 641110.8125 909848.9375 757005.5 554366.5 715956.6875 967042.5 937973.6875 Psicofuranin 551297.125 402766.0313 691740.75 400849.25 851072.3125 530861 590176.3125 499702.2188 453611.3125 551713.4375 546656.9375 472493.1563 723753.6875 459851.4063 649130.1875 660919.8125 1-methylguanosine 340948.5625 292114.5938 388260.75 273486.3438 650225.9375 343282 427050 450706.0625 216380.8125 196813.5 272383.7188 171316.4063 205783.5313 230989.0781 254890.7656 224777.9063 FA oxo(18:0) 860930.5 966765.4375 805956.5625 969303.375 876991.6875 926381.1875 1139254.375 1001137.188 822948.5625 903422.25 1392422.375 610646.375 1186996.875 746905.125 559210.5625 1005874.25 p-aminobenzoate-β-D-glucopyranosyl ester 58384.82813 162787.875 57403.88672 42332.04297 154368.3438 174717.7188 0 43468.30469 361562.25 434711.25 351327.5938 358454.375 431689.5313 398130.9375 424688.5 388603.8125 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 574907.75 461797.8438 661732.1875 739150.75 670790.0625 499507.7188 631172.875 510936.9063 0 0 0 0 0 0 0 0 (Ac)2-L-Lys-D-Ala 181268.6719 76078.23438 320104.0625 274109.1563 183695.6563 172479.4844 182378.5313 186088.9688 0 0 0 0 0 0 0 0 PIPES 12106685 13434227 11531819 14005400 10837430 12832589 9562025 7801181.5 5127527 6020060.5 5269933.5 5007811 5976862 4821033.5 6054754.5 5931639.5 Glu-Arg 2182298.75 1522990 1841363.125 539855.5 3767752.75 2319340 1482112.25 1373518.125 1164277 1371533.625 1479394 1308221.75 1605447.375 1494800.375 1512898.875 1722093 N-Acetyl-aspartyl-glutamate 25732548 23358410 24977086 21538458 22227950 23701000 23220912 19189418 81195.28125 92885.92188 98402.92188 73684.24219 98630.53906 89799.59375 92215.79688 93878.25 3',5'-Cyclic CMP 363949.25 527687.125 783970.6875 252841.6875 1038562.313 538530.6875 697817.0625 371122.0938 0 0 0 0 0 0 0 0 Convicine 932525.1875 671115.3125 1073206.25 819115.8125 935617.625 830334.5 1029446.313 773412.625 0 0 0 0 0 0 0 0 Glu-Ala-Ser 720593.3125 297344.4688 931327.4375 344148.5313 358600.0625 211673.9844 473818 370030.2813 0 0 0 0 0 0 0 0 Ala-Asp-Cys 4416761 3160937.5 8566438 4307877 9485754 6684017.5 8770150 7838376 326857.4688 147300.9844 330251.3438 369895.25 178103.4844 227187.6719 167900.8438 193610.8438 Glutathione 498309344 354503424 549699456 574766592 454218528 437950560 540680832 549193728 778857.3125 284895.375 630888.9375 700419.75 339190.1563 476474.3125 334287.8438 499126.9375 psicoselysine 0 0 0 0 0 0 0 0 192633.125 272514.6563 202708.6563 227765.3594 218511.1719 256540.6875 191750.4531 237713.4063 FA methyl(18:2) 161722.1719 171285.9688 122947.7734 289059.2188 188189.6094 277724.875 191901.0781 201008.0781 624814.6875 497294.4688 1247952.375 176868.2813 669810.1875 502459.1875 407839.75 754512.5625 O-Acetylneuraminic acid 614219.625 444797 678037.5625 457827.4688 892501.9375 1081953.25 641360 653812.8125 0 0 0 0 0 0 0 0 N-Acetyl-a-neuraminicacid 0 0 0 0 64309.56641 0 0 0 171079.3438 220470.6719 211459.0625 203917.9063 210190.8906 255795.8438 193784.9063 184773.5469 N-Acetylneuraminate 0 0 0 0 0 0 0 0 217547.3125 287496.2188 280412.8438 217084.8281 260869.375 212360.9375 256896.8125 260871.8438 Botrydial 866887.9375 1133290.25 973923.9375 956337.3125 770344 981021.125 925129.9375 1123044.625 0 16734.99219 31957.37891 21352.66797 80152.21875 0 40034.5625 17986.82813 N2-N2-Dimethylguanosine 310161.9063 243953.6563 344904.125 203946.1875 458119.0313 297560.4063 371286 339677.25 224366.4219 185327.5469 255956.9531 201400.2969 254649.4531 248663.625 327708.2813 251933.6719 gamma-Glutamyl-Se-methylselenocysteine 137583.7969 155930.2656 88559.86719 173418.6563 112822.4844 148932.875 190959.2031 206956.9375 0 0 0 0 0 0 0 0 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine 238940.1094 240819.2344 342392.2188 180900.0313 63691.08203 128843.4766 61584.66797 72024.71094 0 0 0 0 0 0 0 0 Ile-Gly-Lys 120071.7031 134446.2031 154746.0156 114103.2031 200404.7969 96629.17969 136769.7344 115019.0781 0 0 0 0 0 0 0 0 Asp-Pro-Ser 0 0 0 0 0 0 0 0 639238.8125 938802.125 731051.375 773033.6875 784873.3125 954319.375 603383.4375 863138.5625 Ala-Thr-Ala-Gly 183595.6875 105516.6406 200822.0469 141488.8125 183058.2813 149420.3906 215624.5781 162205.7031 0 0 0 0 0 0 0 0 Ala-Ala-Ala-Ser 362629.9375 244125.5625 503932.25 515712.6563 387955.1875 399362.8125 396733.8438 446510 0 0 0 0 0 0 0 0 Ala-Asp-Asp 365658 186554.5313 261360.2031 156916.375 325818.5938 248398.5781 342142.7813 319842.3438 0 0 0 0 0 0 0 0 beta-Citryl-L-glutamic acid 17850654 13698246 18980530 15059311 21178620 15228714 18591374 15490763 77306.67969 100707.1875 102956.3047 71673.60156 85800.00781 90706.71875 101896.6016 95447.98438 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 675453.625 232584.9688 862266.375 720611.625 868808.4375 681591.75 1117277.375 1053137.25 0 0 0 0 0 0 0 0 CMP 809164.25 499260.875 761997.875 586473.0625 790163.4375 678042.5625 813819.8125 856955.125 0 0 0 0 0 0 0 0 FA methyl(18:3) 193070.0313 373253.5938 139012.4063 305290.1875 267981.9063 288454.3125 253381.7188 390816.2188 0 0 122674.7969 0 148513.5938 218481.8438 106373.2266 0 3',5'-Cyclic AMP 689689.0625 320344.9688 644249.0625 489718.8438 863643.1875 592751.3125 887183.625 603959 0 0 0 0 0 0 0 0 2',3'-Cyclic AMP 319526.0938 110040.6484 288033.625 218988.5625 238703.5 178843.8594 353706.75 258219.6094 0 0 0 0 0 0 0 0 [SP dimethyl,amino(18:0/2:0)] 2S-dimethylaminooctadecane-1,3R-diol 46854.89063 109632.4844 0 59137.16016 517609.25 0 0 0 54817.17578 139349.4375 22543.28906 700754.1875 57090.74609 11610.18945 311339.6563 36630.90234 MG(0:0/16:0/0:0) 183679.0469 0 120068.4375 191339.2031 0 235062.1875 138954.5156 0 3399011.75 3646305.5 2089399.5 928875.3125 2751109.5 6993390.5 969466.375 1754518.125 Ala-Thr-Ala-Ala 0 0 0 0 0 0 0 0 134031.1719 125587.375 110113 98141.39063 131494.6563 80884.27344 55341.89453 0 Glu-Ala-Asp 1530513.375 1148519.75 1705465.125 1303838.25 2038515.25 1298295.625 1954456.375 1647101 0 0 0 0 0 0 0 0 [PC diacetyl(2:0)] 2,3-diacetyl-sn-glycero-1-phosphocholine 282528.75 212071.5625 280895.3125 238048.5469 334584.5938 267819.9375 226204.125 296812.2188 0 0 0 0 0 0 0 0 5,8,13,13a-Tetrahydrocolumbamine 213641.75 168905.6875 174430.4688 180461.75 155725.5781 268154.375 161778.7188 166750.9219 195789.9375 333506.9063 176836.2813 229652.8438 237613.5 176230.3125 270190.9375 258592.8906 Asp-Asp-Pro 653516.9375 360773.4063 697500.5 429149.4688 547959.125 479481.2813 767355.9375 546576.5 0 0 0 0 0 0 0 0 Ala-Ala-Ala-Asp 6757952 7177975 3790525.5 1620684.5 9493878 7513087 2233818.75 2239508.25 5522874.5 7583526.5 5102440 6300225.5 6474986.5 6244000.5 4571229.5 4816269 AMP 2458303.25 1486347.875 2344781 2467588.5 2216195 1650526.5 3884067.5 3594520.25 63357.85938 51797.91797 76760.71875 75332.72656 35247.43359 51146.08984 33234.64844 53860.69531 Glu-Ala-Glu 273927.1875 137386.5938 254176.8594 194827.4531 279052.9063 223113.5469 273158.625 281469.5938 0 0 0 0 0 0 0 0 S-(Formylmethyl)glutathione 3298753.5 666897.5625 4815281.5 8194992 3112575 2519084.75 6299336 6706833 0 0 0 0 0 0 0 0 Met-Phe-Gly 125894.75 71657.91406 106806.8203 37746.50781 204692.9063 144068.2344 99131.34375 50998.47656 106724.0391 282761.3438 141056.5 183474.5 232874.7969 191422.375 191669.0469 226044.6719 Phenolsulfonphthalein 4872738.5 3414711 2895627 2064358.875 6478913.5 3843577.75 2330315.25 2063486.875 19071744 27162092 25647462 20278062 22477692 22852100 22032426 19175158 Met-Cys-Cys 292269.7813 223865.25 324640.5625 446549.5938 313367.125 269761.5313 238636.8438 236733.875 0 0 0 0 0 0 0 0 [PC acetyl(3:0)] 1-propionyl-2-acetyl-sn-glycero-3-phosphocholine 310954.8438 301218.0313 257280.4531 363667.8125 325291.0313 307249.5 327618.75 299506.8125 0 0 0 0 0 0 0 0 N-eicosanoyl-ethanolamine 72081.08594 80682.07813 0 0 507519.3125 0 0 0 135127.0156 146975.6719 35982.57422 1234095.25 87369.35938 29021.52344 505174.625 70757.95313 Ile-Lys-Pro 157328.2969 117666.4297 171247.3281 118795.6563 259361.6563 174176.8438 258079.2188 197910.125 0 0 0 0 0 0 0 0 deacetylcolchicine 0 0 0 0 0 0 0 0 518026.5938 576948 651795.625 392398.4375 566464.6875 598867.3125 537896.0625 536791.6875 Ala-Asp-Arg 761116.75 458351 769869.375 680942.3125 678936.9375 489750 625411.375 709642.4375 0 0 0 0 0 0 0 0 GMP 187336.6875 145200.4063 236909.3281 215276.6094 200910.0156 229241.6719 287590.4063 271136 0 0 0 0 0 0 0 0 Xanthosine 5'-phosphate 359052.75 205918.6563 512522.6563 196093.0313 206101.7344 163697.0938 227481.875 107074.125 0 0 0 0 0 0 0 0 2-S-Glutathionyl acetate 10040688 4245671.5 14857082 15812460 12108673 10973559 11114556 11698759 0 0 0 0 0 0 0 0 Glu-Asp-Cys 3132027.5 1601051.625 2829983.5 4688831.5 3268591.25 3609185.5 4363957.5 4892267.5 0 0 0 0 0 0 0 0 Glu-Met-Ser 21224974 8831737 22683146 18312290 19891604 13994263 22541126 22483498 0 0 0 0 0 0 0 0 Corydaline 54463.35938 56069.33984 154814.7188 181021.4219 83426.69531 478714.25 149317.3281 251721.3438 0 0 0 0 94510.63281 0 0 72994.625 Di(2-ethylhexyl) adipate 266314.0313 299854 239939.375 338488.5 1126740.75 327956.6875 324280.4063 281159.75 179621.5156 177011.75 122106.6953 88484.32813 192955.2031 107498.1953 228533.7813 112292.0781 Ala-Ala-Gly-Arg 711401.5625 618492.5 857794.3125 552619.625 981865.625 620510.875 965366.75 666334.375 0 0 0 0 0 0 0 0 Riboflavin 742503.25 247307.875 817295.9375 580018.75 1073756.375 924283.875 646271.5625 566926.0625 676573 1097954.25 754598.3125 718971.1875 1001315.75 691983 905554.6875 864433.5625 Chelilutine 868777.1875 406825.7188 1394151.5 1317935.625 901381.875 933366.5625 973052 1017842.938 0 0 0 0 0 0 0 0 (R)-S-Lactoylglutathione 4940085.5 1672394.5 5976001 4515855 4221106.5 3441634.75 6084623.5 5838013.5 0 0 0 0 0 0 0 0 9-methylthiononylhydroximoyl-cysteinylglycine 582623.0625 275362.25 443589.8438 325375.25 1626771.25 1913208.25 427723.2813 573756.625 7431930 9239015 8082756.5 8096759.5 6978393.5 9048630 5709416 5436295 O-beta-D-Glucosylzeatin 0 0 0 0 0 0 0 0 282797.4063 320983.5938 256620.1406 309323.5625 220596.1719 297790.125 178639.3594 169502.0313 N-Acetyllactosamine 287599.125 211536.7813 390779.1563 283924.625 434087.9063 245925.7031 326415.0625 330509.5938 0 0 0 0 0 40692.99219 0 0 Glu-Asp-Glu 120910.9453 89312.17188 120449.0234 73574.30469 111243.8984 111244.7969 128881.2266 98341.80469 0 0 0 0 0 0 0 0 Novobiocic acid 429591.75 229051.6719 620420.25 349296.5 497580.5 317050.875 502064.4688 531813.875 0 0 0 0 0 0 0 0 S-Adenosyl-L-methionine 12983801 7159140.5 14283160 9046443 11945865 9581169 14591753 12437838 158922.375 108221.5234 132394.5 134173.6875 119276.1484 146573.5313 141803.2656 115756.2266 Tris(butoxyethyl)phosphate 2086578.875 2402434.75 442983.8125 59921.26953 2425344 62631.48828 503510.75 48463.73047 49942.26172 316279.1875 103914.2109 72132.00781 125153.5938 71156.83594 306313.5625 120077.3594 Glu-Glu-Glu 163093.1563 95176.83594 190388.6719 101961.5078 168921.7656 153762.5 184883.1875 152958.2344 0 0 0 0 0 0 0 0 Pro-Arg-His 372726.3438 410146.2188 385721.375 331307.5625 402985.0625 320001.4688 338604 260044.2188 183858.4688 183511.8125 181105.7656 197748.7344 166044.9688 193159.9688 179062.6406 201331.2344 Ala-Leu-Gly-Arg 333151.4063 212037.0781 244306.0938 185017.0938 410200.125 414329.4375 170771.7656 195849.375 451419.4063 799664.25 394161.9375 377270.0313 702478.5 373050.4375 489292.5625 583798.8125 Ala-Val-Asn-Asp 0 0 0 0 0 0 0 0 596606.5625 675470 624529.3125 624072.6875 633326.4375 643468.3125 653035.1875 642832.9375 Diisononyl phthalate 1396014.125 682907.25 815482.5 730178.8125 938353.0625 1203137.25 559250.125 748178.0625 531782.75 1842033.375 1069295.75 572909.1875 838793.4375 550874.1875 554454.1875 465658.6875 Ala-Leu-Met-Ser 897111 879048 923570.6875 673520.25 1066074.625 838539.8125 740846.4375 732088.0625 657065.5 1540510.375 780771.25 780034.875 1287744.5 677691.8125 1128192.75 1166260 Ala-Asp-Asp-Cys 206044.6563 117855.5938 173795.5625 192613.7656 220766.1094 141094.0781 170616.4063 182394.5469 0 0 0 0 0 0 0 0 Sinalbin 2517787.75 1386618.375 2733851.75 1870253.375 2478426.5 2179412 2867360.5 2296709.75 0 0 0 0 0 0 0 0 Asp-Cys-Cys-Ser 4843655 6865177 2199432.75 621813.375 4978977.5 4311301.5 1719446.5 1086389.375 112028.5234 101593.2344 77598.96094 70796.97656 93177.13281 90287.17969 92750.6875 96615.30469 ADP 5747175 2836715 6285491.5 5541233.5 5855543.5 5923428.5 7357336 6754571.5 0 0 0 0 0 0 0 0 Asn-Val-Asn-Ser 906526.6875 1036226.5 841735 865562.625 832363.3125 880425.1875 914035.5 894744.5 477775.4375 731819.8125 405474.9063 553454.1875 565964.625 352205.8438 541437.25 508676.9063 Cys-Glu-Glu-Gly 0 0 0 0 0 0 0 0 140837.3438 117674.8672 118789.8516 90361.71094 139873.0781 107040.3906 121518.4063 97266.36719 Asp-Met-Asp-Gly 11021371 1964731 9340946 3012707 10782924 5006205.5 11893668 8812959 0 0 0 0 0 0 0 0 Riboflavin cyclic-4',5'-phosphate 350265.7813 185817.5781 408844.6875 308046.375 373029.25 310025 440509.9688 305973.5313 0 0 0 0 0 0 0 0 Asp-Thr-Cys-Cys 50811.61328 128618.8516 51186.61328 0 154020.4688 155135.3594 0 0 0 0 0 0 0 0 0 0 Folate 255407.2656 448327.75 322512.2813 336146.6875 422343 502254 235742.0625 385719.9063 680667.125 770963.4375 694387.5 661045.875 746768.8125 722163.125 748993.5 703524.1875 GDP 1544634.125 1405671.875 1682264.875 1663360 1917745.25 1812354.875 2135060.5 1677207.875 0 0 0 0 0 0 0 0 Ala-Ile-Gln-Ile 0 0 0 0 0 0 0 0 382489.5938 247212.0156 344005.1875 266844.2813 336645.7188 137326.0469 122030.2969 236619.3438 3-Dehydroteasterone 252629.2969 258230.0625 257733.3906 273902.5625 300895.25 346646.6563 159500.5313 258308.9531 125844.75 432747.3125 265841.9688 97268.90625 192967.25 45141.12109 82987.3125 1064572.75 LysoPE(16:0) 314250.7188 316796.5313 297742.1563 489772.125 218668.7656 277132.3125 356461.875 675543.9375 0 0 0 0 0 0 0 0 FMN 258650.0625 214632.7188 191926.5625 114245.4688 168998.1563 116901.7578 187070.875 137915.5469 0 0 0 0 0 0 0 0 N6-(1,2-Dicarboxyethyl)-AMP 113787.1016 133872.4219 156020.9375 111745.3281 102077.1875 101351.0625 130403.3984 90851.44531 0 0 0 0 0 0 0 0 Asn-Met-Cys-Pro 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asp-Cys-Cys-Gln 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 2308706.25 982992.75 2168410.75 2257555.25 2192456.25 1903474.25 2477730.75 2543221.25 0 0 0 0 0 0 0 0 2-(alpha-Hydroxyethyl)thiamine diphosphate 467247.1563 120895.0547 538963.1875 364548.9063 282509.1875 460428.4063 520691.75 638192 0 0 0 0 0 0 0 0 CMP-N-trimethyl-2-aminoethylphosphonate 2510890.75 1352015 2983047.75 1647812.75 1486688.375 1774350.625 1780725.125 1845601.875 0 0 0 0 0 0 0 0 Cys-Thr-Ser-Tyr 0 0 0 0 0 0 56434.63281 0 1956781 1786546.75 1960819.5 1855612.75 1658130.375 1912737.625 1754365.75 1536004.625 4-methoxy-3-indolylmethyl-glucosinolate 0 0 0 0 0 0 0 0 518396.5625 501051.0625 510888.7188 520384.9063 486283.4375 506789.7188 508678.7813 441421.875 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 641326.5 247975.25 558631.3125 788677.625 571838.3125 493480.0938 823014.9375 1304359.75 0 0 0 0 0 0 0 0 PC(15:0) 331020.25 143294.375 335596.9063 423650.9688 369572.4063 343278.1563 446130.2813 587570.9375 0 0 0 0 0 0 0 0 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 2464100 893764.1875 3799108.75 3483727.5 2410623.25 2403485.5 3172210 7128643 0 0 0 0 0 0 0 0 CTP 6063598.5 6544113.5 8180218 6474313.5 8773990 7232617.5 7588279.5 7487420 24679.27734 0 31080.73242 30652.9375 0 26246.55664 0 0 Asp-Gln-Gln-Pro 166635.5625 111358.7109 155993.2344 119299.5391 212261.4688 155302.9375 192651.4219 152150.7656 0 0 0 0 0 0 0 0 CDP-choline 53948852 35448796 60363224 44632584 58208484 47875820 51535956 49801956 0 90374.60938 83251.875 0 65494.13281 92666.54688 131533.4531 100006.8125 Asn-Met-Gln-Pro 10931621 519549.25 15787307 7055067.5 19872300 12506846 15072430 15192060 0 0 0 0 0 0 0 0 dATP 1990729.75 1597907.75 2209776.5 1829676.375 2637251.5 2396871 2892256 2566918 0 0 0 0 0 0 0 0 Epothilone A 1142591.875 1255288.375 1263348.375 1025021.625 1183017.25 1291564.375 1241437 1330853.375 0 0 0 0 0 0 0 0 [PC(16:1)] 1-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine 1953531.375 1486786 1308153 2152073.25 2613208.75 1822576.75 2156900.25 2943892.75 0 0 0 0 0 0 0 0 LysoPC(16:1(9Z)) 4836133.5 2899546.75 4482797.5 5329677 4521498.5 4125928.5 5712184 6779379.5 0 0 0 0 0 0 0 0 Glu-Glu-Met-Ser 836719.4375 316101.7188 1041425.25 365780.1875 956022.375 495705.0313 770312.25 418839.2813 0 0 0 0 0 0 0 0 [PC(16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 3222014 1513938.5 3238237.25 3812414 4136875.75 2794075 4027628.5 7854843 0 0 0 0 0 0 0 0 LysoPC(16:0) 8038951.5 3141823.75 6958147 10550660 7779330.5 7862030 10174944 15275779 68993.39844 118265.6797 83514.83594 57841.05859 116204.1797 73149.82813 94566.99219 94734.00781 Cys-Leu-Met-Met 310531.625 0 338738.3125 134441.4844 273607.875 148315.0938 414454.7188 291839.8438 0 0 0 0 0 0 0 0 Ala-Lys-Trp-Val 189070.6719 174380.1094 166851.7969 172561.9688 187235.75 171377.4844 198311.4219 167646.5469 190393.5 208297.0469 193632.3438 188780.7188 192398.0938 182221.0469 179872.6563 188796.7031 Cys-Met-Met-Met 139808.4219 0 203766.5938 171332.5938 130922.8125 118538.4219 197683.6563 202559.8281 0 0 0 0 0 0 0 0 LysoPC(18:1(9Z)) 1315746.75 583275 1037298.688 1344806.5 1128323.375 869944.1875 1167942.125 2949106 0 0 0 0 0 0 0 0 LysoPC(18:1) 3126249 1608846.125 2073554.625 2711509.5 2195764.25 1966279.125 3301900 6188381.5 0 40500.14453 0 0 41587.21484 0 35869.16406 38037.93359 GTP 3452978 5310764 3808387.25 3851028.75 3715486 4742581.5 3652487.25 3504661.5 20536.75781 0 19662.16016 29283.6582 0 23873.34375 0 0 LysoPC(18:0) 455956.5313 273403.2813 271372.6563 420561.8125 341864.5938 331965.8125 471811.6875 963266.5 0 56315.10547 65414.00391 50123.59375 93725.85938 54254.34375 71911.77344 70484.42188 1-4-beta-D-Glucan 271673.4375 418854.9688 190978.625 312690.4375 258364.9844 364455 286183.5938 563532.4375 103208984 98454760 87038312 72261040 85607496 72905392 70189096 66750448 CDP-ribitol 312543.8125 191319.4219 306674.5 231740.3438 336011.6875 276999.9063 261763.875 306794.1563 0 0 0 0 0 0 0 0 Ile-Lys-Thr-Trp 104073.125 94794.6875 94155.99219 90638.49219 106465.2813 95448.55469 97935.79688 86302.78906 105082.5234 95584.58594 104376.2109 103348.4375 119418.8125 93665.1875 99580.41406 103298.1719 ADP-ribose 659845.625 164393.3438 574333.125 575281 626045 490573.625 715489.75 768187.5 0 0 0 0 0 0 0 0 GDP-3,6-dideoxy-D-galactose 588418.6875 271655.75 767393.1875 714348.1875 711555.375 502060.125 904333 931387 0 0 0 0 0 0 0 0 GDP-L-fucose 695522.9375 589056.3125 665162 597960 702244.8125 621515.25 774777.9375 563405.1875 0 0 0 0 0 0 0 0 GDP-glucose 1385014.25 669023.375 1055698.875 927705 1240504.125 1070226 1530675 988280.6875 0 0 0 0 0 0 0 0 Glutathione disulfide 21685286 10141005 22513676 18870676 29408760 26062334 18956786 20151206 65750.32031 27179.43164 0 0 0 0 0 0 CHAPS 104776104 101324312 108652344 109495656 116289552 119012312 110490120 115307984 15831691 21352840 17208598 16026355 20335716 15675537 20014618 18547012 UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate 2741770.75 1419010.375 2223038.75 1978585.25 2925625.75 2016747.25 3048464.25 2495864.75 0 0 20858.00391 0 0 0 0 0 NADH 18602460 4625181.5 18164450 10126211 15752407 9948865 18281804 14356594 0 0 0 0 0 0 0 0 SM(d32:1) 739723.9375 3430002 605322.5625 891530.0625 1022277.25 622288.125 1346398.25 2865401 52447.35938 101625.7578 65567.82813 88217.60156 143384.6094 59950.15625 134586.4688 127195.4453 Anthenoside A 9175949 10326225 8763554 8768191 11405728 11271540 8438377 9083827 5790120 4329854 4290325.5 4161656.75 3348691.25 3445794.5 4623728.5 5684382.5 SM(d34:1) 4758357 25376256 3996479.5 4006830.25 6883127 4032970 6020384 15435402 963066.125 1279384.875 944628.125 877354.6875 1135000.375 939740.9375 1067608 1161211.125 PE(P-36:4) 424161.875 2782784.75 554331 217039.5156 870365.5625 444743.1563 261779.1094 416324.0313 0 0 0 0 0 0 0 0 PC(32:1) 2123525.5 32716914 1785453.125 945799.9375 3771900 1600484 2006172.125 3919234.25 125608.3516 314160.3125 227890.3906 126516.1406 252955.75 129185.3984 193856.7188 347842.4375 NADP+ 4524151.5 10908910 4691848.5 5179270 5735885 4965024 5372455 4486296.5 0 0 0 0 0 0 0 0 NADPH 8931266 493124.8125 10587961 10011028 12453188 8668181 10930705 11026609 0 0 0 0 0 0 0 0 PC(34:2) 1551445.5 29330868 1286149.625 552563.25 3006117.25 1282499.25 1288130.625 2399568.75 145570.3594 315853.3125 234868.125 272461.1563 339178.125 135260.6094 233155.7656 269411.8125 PC(34:1) 1997502.875 31146694 2020880.25 937478.9375 4162094 1880271.75 1661189 3073291.5 1032656 1636149 1191195.5 1077874.625 1515961.375 1093195.75 1370722.25 1498321 PS(34:1) 421631.4688 3853032 895834.4375 509723.5625 1191281 710585.25 292075.9063 746572.0625 0 0 0 0 0 0 0 0 CoA 2363314.5 1366403.875 2660525.25 1944314 2461702 1797317.25 2787746 2027631.625 0 0 0 0 0 0 0 0 FAD 2898977.25 1343489.625 3124533 2309948.75 2953766 2303412.75 2762188 2380083.25 0 0 0 0 0 0 0 0 PC(36:2) 1067180.125 18177822 1290094 628454.75 2569720.25 1014984.5 883951.375 1540311.75 372154.125 562855.375 356937.9688 349358.5313 519759.1875 337017.0313 478062.5938 616317.0625 PS(36:2) 238098.0781 2258878 583065.3125 279319.4063 769831.25 405777.75 172717.6094 351649.5313 0 0 0 0 0 0 0 0 PS(36:1) 537154.1875 3921897 1329110.375 547353.6875 1497559 860923.5625 326833.6875 610417.625 0 0 0 0 0 0 0 0 Acetyl-CoA 3009026 1971542.75 3185013.25 2256142.5 2930850.5 2062158.25 3154535.75 2660489.75 0 0 0 0 0 0 0 0 PC(38:4) 98657.47656 2951748.75 210042.2969 0 435250.7813 135862.9844 0 165204.7344 820055.5 501952.3125 774177.8125 716279 988995.8125 671448.5625 945740.375 1023697.813 SM(d18:1/24:1(15Z)) 629031.375 5002945 1156724.25 370658.4375 1917297.875 915657.375 535613.8125 1023998.438 294448.5 373384.125 268155.6563 240727.3594 404374.6875 203052.2188 303450.2188 348209.3125 ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol 0 0 0 0 0 0 0 0 9523543 11067890 9223914 7680817.5 10318686 6579722 5054020 3072118.75 [PI(36:0) 169129.2031 1221631.5 435457.625 201600.0625 496203.8125 334130.1563 147425.0625 263460.0313 0 0 0 0 0 0 0 0 Nonanoyl-CoA 0 0 0 0 0 0 0 0 6489067 6948956.5 5600162.5 4587786 6826953 3814276.25 2856135.25 1731316.5 452.3363664 573124736 656452672 605953920 596189632 610940608 598199296 586024768 582979328 628511168 616607040 671975872 537853888 683334016 664800320 658863296 637057664 339.2522107 351380832 337387520 369746944 371221216 400154944 382976608 378947008 387029824 416056576 472414432 393745536 422726208 399538144 417399648 424562752 440333088 452.3363596 125299680 119801880 128515792 124034752 127140072 136675008 140872784 130253904 172322448 164623584 166164240 152992608 168601328 175687120 169016256 165576224 197.0900431 2740962.25 1872726.375 2547308.5 1922169 3944132.75 2937371.25 2726729.5 2793821.25 13003343 13572861 11493496 13178280 14131128 13699375 13464435 13892143 121.0739188 85737080 68319864 99118320 84243672 90272328 88727320 76681888 92883184 16436915 26079532 19848490 16191613 24752578 26157396 15040145 34138348 183.0661018 68855312 35082008 39804036 52770220 88092272 34248012 27833188 20255084 325174.5938 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5600659 7821908.5 6334123 5225180.5 7299502 6810885 5645510 4921695 158998.5313 138478.5156 152513.5938 149274.7969 147884.7031 140396.0938 132475.8906 133465.4844 678.5037229 6470533 7553330.5 5771171.5 6114100 6065737 6814417.5 7133828.5 6245929.5 6191346.5 6942141.5 7068913 6957446.5 5585468.5 5684124.5 5374287.5 8324934 147.0354135 3582350.75 3287830.75 3256314.75 1264845.375 3588691.75 3091177.25 2683886 2330457.75 214199.1875 276365.8125 467976.75 436606 0 567854.625 417741.1563 516441 211.0878506 7839381 7379228 7851390.5 7884321.5 7891075 8207083.5 7753917.5 7701448 6707490 7378503 7207765 7046062.5 7524410 7010740 7182697 7038013.5 583.0807499 6722908 4425267 6880272 5050117.5 8033730.5 5568752.5 8058296.5 6367200 74804.57031 45324.53906 63373.75781 81897.75 70546.45313 83343.09375 65764.08594 74622.85156 339.7538047 5865703 5134370 6949774 7647762.5 7550875 7465092.5 5366933 4835246.5 7160296.5 7359540.5 6402762.5 7068550.5 5347728 6205006 7538088 5258879 678.5036569 7250082 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5676369 5553633.5 5616440.5 5549444 5642568.5 306.052304 6227451.5 4806561.5 3931245.5 915867.75 4504826.5 3222401 2844860.25 1329355.125 0 0 0 0 0 0 0 0 339.7538439 4238473 6183804.5 6137414 4706088.5 3264690.75 4269452 3600603.75 5423493 3218157 3545186.75 4415990.5 5712408 4431710.5 4341542.5 5449686.5 3801772.25 275.7206513 1466679.375 1338719.875 1316614 1398080.5 1584955.75 1471540.375 1239445.25 1369155.25 1442947.125 6018726 1308927.375 1589794.625 1639056.5 1311530.375 1366222.875 1596586 218.019246 0 0 0 0 0 0 0 0 5969661.5 3793894.5 5742534.5 5080700.5 3751382 5427363 3754183 4080599.75 402.076868 0 0 0 0 0 0 0 0 1470857.5 2154532.25 1770845.875 1951968.25 1703576.625 2016982.625 1509609.125 1987215.125 678.5037174 5145213.5 5379262.5 5462568 5842957 5509865.5 5369478 5421722.5 5348427 5505407.5 5692272 5427293 5413043 5354035 5296125 5099353 5160816 678.5036771 5670873.5 5545209.5 5534386 5497782.5 5338824.5 5406120.5 5160141 5161436.5 5406006 5074876.5 5126463 4913312 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1237347.875 1328960.125 1238660.375 1423921.625 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID 4-Hydroxy-2-butynal 14.31666435 84.02112344 C02648 0 QAPQYLWHUDXNHY-UHFFFAOYSA-N 0 3-Butynoate 13.58527244 84.02115729 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 Urethane 8.901067301 89.04765701 C01537 0 JOYRKODLDBILNP-UHFFFAOYSA-N 0 L-Alanine 14.79546663 89.04773405 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 beta-Alanine 15.13668408 89.04774572 C00099 0 UCMIRNVEIXFBKS-UHFFFAOYSA-N HMDB00056 N-dimethylethanolamine 16.02281943 89.08410511 0 0 UEEJHVSXFDXPFK-UHFFFAOYSA-O 0 Cyclohex-2-enone 4.424764669 96.05744034 C02395 0 FWFSEYBSWVRWGL-UHFFFAOYSA-N 0 Orthophosphate 14.48931257 97.97701633 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 glutaraldehyde 4.527521973 100.0524212 C12518 0 SXRSQZLOMIGNAQ-UHFFFAOYSA-N 0 5-Valerolactone 7.836457987 100.0524309 C02240 0 OZJPLYNZGCXSJM-UHFFFAOYSA-N 0 Diacetylmonoxime 9.816578553 101.0476678 C07509 0 FSEUPUDHEBLWJY-HWKANZROSA-N 0 2-Aminobutan-4-olide 8.373704483 101.0476814 C02926 0 QJPWUUJVYOJNMH-UHFFFAOYSA-N 0 Betaine aldehyde 28.17308667 101.0840375 C00576 0 SXKNCCSPZDCRFD-UHFFFAOYSA-N HMDB01252 Hexylamine 14.27209209 101.1204539 C08306 0 BMVXCPBXGZKUPN-UHFFFAOYSA-N 0 2-Oxobutanoate 14.05574731 102.0316589 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 methyl pyruvate 5.163636712 102.0316602 0 0 CWKLZLBVOJRSOM-UHFFFAOYSA-N 0 N-Formiminoglycine 12.03052535 102.0429409 C02718 0 LLKCTZRWBHOKFF-UHFFFAOYSA-N 0 N,N-Dimethylglycine 14.11069002 103.0633145 C01026 0 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092 3-amino-isobutanoic acid 5.33741862 103.0633465 0 LMFA01100054 QCHPKSFMDHPSNR-UHFFFAOYSA-N HMDB03911 L-3-Amino-isobutanoate 12.19928398 103.0633496 C03284 LMFA01100050 QCHPKSFMDHPSNR-VKHMYHEASA-N HMDB02166 Choline 19.19862671 103.0997221 C00114 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 2-nitro-1-propanol 10.64540085 105.0426159 0 0 PCNWBUOSTLGPMI-UHFFFAOYSA-N 0 L-Serine 15.7519243 105.0426414 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 Diethanolamine 17.57753328 105.078954 C06772 0 ZBCBWPMODOFKDW-UHFFFAOYSA-N HMDB04437 5-Methyl-2-furaldehyde 5.072097982 110.0367239 C11115 0 OUDFNZMQXZILJD-UHFFFAOYSA-N 0 Catechol 13.58510734 110.0367287 C00090 0 YCIMNLLNPGFGHC-UHFFFAOYSA-N HMDB00957 3,4-Dihydro-2H-Pyrrole-2-carboxylate 9.035055379 113.0476423 C04322 0 DWAKNKKXGALPNW-UHFFFAOYSA-N 0 1-Pyrroline-2-carboxylate 7.76708669 113.0476486 C03564 0 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 (S)-1-Pyrroline-5-carboxylate 9.589247294 113.0477626 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 Creatinine 9.814513346 113.0589445 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 epsilon-Caprolactam 7.565130656 113.0840923 C06593 0 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 0 N-Methylhydantoin 12.64111923 114.04294 C02565 0 RHYBFKMFHLPQPH-UHFFFAOYSA-N HMDB03646 3-Amino-2-piperidone 10.81790271 114.079323 0 0 YCCMTCQQDULIFE-UHFFFAOYSA-N HMDB00323 D-Proline 11.31982735 115.0633049 C00763 0 ONIBWKKTOPOVIA-SCSAIBSYSA-N HMDB03411 L-Proline 12.82865409 115.0633201 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 Trimethylaminoacetone 28.28709326 115.0996642 0 0 LFWNPKYGVKNNAB-UHFFFAOYSA-N HMDB12296 Diacetylhydrazine 13.81207438 116.0585647 C16622 0 ZLHNYIHIHQEHJQ-UHFFFAOYSA-N 0 1,6-diaminohexane 13.42914306 116.1313464 0 0 NAQMVNRVTILPCV-UHFFFAOYSA-N 0 Guanidinoacetate 15.74157381 117.0538673 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 D-Norvaline 8.809344625 117.0789791 C01799 0 SNDPXSYFESPGGJ-SCSAIBSYSA-N 0 L-Valine 12.59151473 117.0789813 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 4-Methylaminobutyrate 10.29905465 117.0789872 C15987 0 AOKCDAVWJLOAHG-UHFFFAOYSA-N 0 Betaine 11.41607463 117.0790021 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 5-Aminopentanoate 15.27118669 117.0790301 C00431 LMFA01100040 JJMDCOVWQOJGCB-UHFFFAOYSA-N HMDB03355 alpha-Methylstyrene 4.277685354 118.0783449 C14395 0 XYLMUPLGERFSHI-UHFFFAOYSA-N 0 3-nitro-2-butanol 9.5489789 119.0582189 0 0 OJVOGABFNZDOOZ-UHFFFAOYSA-N 0 L-Threonine 14.54653459 119.0582603 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 (-)-erythro-(2R,3R)-dihydroxybutylamide 7.752969208 119.0582701 C11108 0 LTMJJNPVAMLQGV-UHFFFAOYSA-N 0 Phenylacetaldehyde 8.660608346 120.0574723 C00601 0 DTUQWGWMVIHBKE-UHFFFAOYSA-N HMDB06236 Cumene 4.312791392 120.0938069 C14396 0 RWGFKTVRMDUZSP-UHFFFAOYSA-N 0 Mesitylene 4.675000631 120.0938393 C14508 0 AUHZEENZYGFFBQ-UHFFFAOYSA-N 0 L-Cysteine 14.21746258 121.0197006 C00097 0 XUJNEKJLAYXESH-REOHCLBHSA-N HMDB00574 N,N-Dimethylaniline 5.058466675 121.0891032 C02846 0 JLTDJTHDQAWBAV-UHFFFAOYSA-N HMDB01020 Picolinamide 14.21405339 122.0479204 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 Nicotinamide 7.722112671 122.047985 C00153 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N HMDB01406 Phosphonoacetaldehyde 14.49304716 123.9926156 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 trans,trans-hepta-2,4,6-trienoic acid 4.478527798 124.0523215 0 LMFA01030781 FUCUVXOXNOUYJN-VNKDHWASSA-N 0 Ethylphosphate 9.612669789 126.0081637 0 0 ZJXZSIYSNXKHEA-UHFFFAOYSA-L HMDB12228 Benzene-1,2,4-triol 14.13791272 126.0316801 C02814 0 GGNQRNBDZQJCCN-UHFFFAOYSA-N 0 FA (8:1) octenal 4.934886658 126.1044121 0 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N 0 5,6-Dihydrothymine 10.73085933 128.0585909 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 L-1-Pyrroline-3-hydroxy-5-carboxylate 11.099488 129.0426046 C04281 0 WFOFKRKDDKGRIK-DMTCNVIQSA-N HMDB01369 (R)-piperidine-3-carboxylate 11.26250802 129.0789264 0 0 0 0 N4-Acetylaminobutanal 7.769194031 129.0789595 C05936 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 Tetraethylammonium 7.718337362 129.1517238 C07512 0 CBXCPBUEXACCNR-UHFFFAOYSA-N 0 Octylamine 13.75202262 129.1517591 C01740 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N 0 (R)-piperazine-2-carboxylate 12.71947162 130.0742914 0 0 0 0 N-Acetyl-beta-alanine 8.922710754 131.0582419 C01073 0 LJLLAWRMBZNPMO-UHFFFAOYSA-N 0 L-Glutamate 5-semialdehyde 14.5103586 131.0583024 C01165 0 KABXUUFDPUOJMW-BYPYZUCNSA-N HMDB02104 Creatine 14.65076261 131.0694218 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 L-Leucine 11.38891337 131.094615 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 3-Ureidopropionate 11.86162755 132.0534862 C02642 0 JSJWCHRYRHKBBW-UHFFFAOYSA-N HMDB00026 D-Asparagine 12.33040285 132.0534972 C01905 0 DCXYFEDJOCDNAF-UWTATZPHSA-N 0 L-Asparagine 15.2889373 132.0535003 C00152 0 DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 Cinnamaldehyde 4.279282197 132.0577545 C00903 0 KJPRLNWUNMBNBZ-QPJJXVBHSA-N HMDB03441 Methylenediurea 11.48943623 132.0647416 C06381 0 KQVLODRFGIKJHZ-UHFFFAOYSA-N 0 L-Ornithine 21.86995337 132.0899081 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 3-nitro-2-pentanol 7.889943163 133.0738769 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N 0 1-deoxyxylonojirimycin 16.29535563 133.0739262 0 0 RMCNETIHECSPMZ-UHFFFAOYSA-O 0 Cinnamyl alcohol 4.388238708 134.0733129 C02394 0 OOCCDEMITAIZTP-DAXSKMNVSA-N 0 Adenine 9.656538574 135.0544492 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 allopurinol 8.309274223 136.0384865 D00224 0 JFZSDNLQDTYVEE-UHFFFAOYSA-N 0 Hypoxanthine 10.08930377 136.038573 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 D-Apiitol 10.6686239 136.0735103 C01569 0 SDXWEZQDLHNYFR-BYPYZUCNSA-N 0 Anthranilate 11.77596403 137.0477006 C00108 0 RWZYAGGXGHYGMB-UHFFFAOYSA-N HMDB01123 Urocanate 10.7876167 138.0429573 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB00301 3,6-Nonadienal 4.585955312 138.1044172 C16323 0 FIDBXHOCOXRPRO-CWWKMNTPSA-N 0 Acetyl phosphate 13.28311666 139.9874182 C00227 0 LIPOUNRJVLNBCD-UHFFFAOYSA-N HMDB01494 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone 5.165866597 140.0472917 0 0 CWXWDRXNERDGHE-HWKANZROSA-M 0 Methylimidazoleacetic acid 9.565095205 140.058514 C05828 0 ZHCKPJGJQOPTLB-UHFFFAOYSA-N HMDB02820 4-Imidazolone-5-acetate 13.47820697 142.037815 C05133 0 HSZJBFGOEAJYFT-UHFFFAOYSA-N 0 4-Oxocyclohexanecarboxylate 7.712391317 142.0629473 C03767 0 OWLXUYGCLDGHJJ-UHFFFAOYSA-N 0 FA (8:1) 4.948483317 142.0993488 0 LMFA01030018 CWMPPVPFLSZGCY-SREVYHEPSA-N HMDB00392 4-(Trimethylammonio)but-2-enoate 10.81596658 143.0946958 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 2,3-Dimethylmaleate 14.32630872 144.0422412 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 L-lactide 5.328845539 144.0422566 0 0 JJTUDXZGHPGLLC-IMJSIDKUSA-N 0 3,4-Dehydrothiomorpholine-3-carboxylate 7.804464334 145.0197204 C04445 0 HRXJCQXGAHSUJC-UHFFFAOYSA-N 0 6-Amino-2-oxohexanoate 9.193347941 145.0738154 C03239 0 GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 13.26702942 145.0738988 C03656 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N HMDB12131 4-Trimethylammoniobutanoate 13.40529063 145.1102727 C01181 0 JHPNVNIEXXLNTR-UHFFFAOYSA-O HMDB01161 3-Dehydroxycarnitine 9.925612386 145.1102884 C05543 0 JHPNVNIEXXLNTR-UHFFFAOYSA-N HMDB06831 ZAPA 13.89295675 146.0149817 C13695 0 QEYNZJBVNYDZKZ-UPHRSURJSA-N 0 L-Glutamine 15.09774402 146.0691167 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 L-Lysine 22.53669979 146.105546 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 Indole-5,6-quinone 10.14589335 147.0320816 C05579 0 IGGVVGHJSQSLFO-UHFFFAOYSA-N HMDB06779 L-Glutamate 14.66099532 147.0531254 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 L-4-Hydroxyglutamate semialdehyde 16.1961967 147.0531428 C05938 0 XCXUZPXOFFRGGP-DMTCNVIQSA-N HMDB06556 O-Acetyl-L-serine 10.50548332 147.053155 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 D-Glutamate 11.03413737 147.0531959 C00217 0 WHUUTDBJXJRKMK-GSVOUGTGSA-N HMDB03339 N-hydroxyisoleucine 10.73148926 147.0895037 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 Fagomine 12.27033073 147.0895234 C10144 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N 0 L-Methionine 11.61442774 149.0510509 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 N,N-dihydroxyvaline 10.03060968 149.0688592 0 0 VWRMUTKBDQWLAX-BYPYZUCNSA-M 0 7-Methyladenine 14.03743193 149.0700083 C02241 0 HCGHYQLFMPXSDU-UHFFFAOYSA-N HMDB11614 1-Methylhypoxanthine 8.781515745 150.0541493 0 0 KIQMCGMHGVXDFW-UHFFFAOYSA-N HMDB13141 4,8-Dimethyl-1,3E,7-nonatriene 4.352677348 150.1407853 0 LMFA11000037 LUKZREJJLWEWQM-YRNVUSSQSA-N 0 2-Hydroxyadenine 9.651497548 151.0494055 0 0 DRAVOWXCEBXPTN-UHFFFAOYSA-N HMDB00403 8-Hydroxyadenine 12.61806683 151.0494131 0 0 RGKBRPAAQSHTED-UHFFFAOYSA-N HMDB00542 Dopaminequinone 7.995103333 151.0632996 0 0 PQPXZWUZIOASKS-UHFFFAOYSA-O HMDB12219 Xylitol 12.97295629 152.0684625 C00379 0 HEBKCHPVOIAQTA-SCDXWVJYSA-N HMDB02917 3-Isopropylcatechol 7.695135434 152.0836171 C01014 0 XLZHGKDRKSKCAU-UHFFFAOYSA-N 0 L-cysteine sulfinate 14.20808343 153.0096185 0 0 WVMUCBHSEHBMKA-UHFFFAOYSA-N 0 FA (9:2) nonadienoic acid 4.543056702 154.0993361 0 LMFA01030447 VCXVRGHERCHZLW-DYWGDJMRSA-N 0 FA (9:1) nonynoic acid 6.84048466 154.0993606 0 LMFA01030504 ZAWLBSATNLQTON-UHFFFAOYSA-N 0 [PR] 2E-geraniol 4.575603 154.1356799 C01500 LMPR0102010016 GLZPCOQZEFWAFX-JXMROGBWSA-N HMDB05812 N-Methylethanolamine phosphate 14.95486669 155.0346309 C01210 0 HZDCAHRLLXEQFY-UHFFFAOYSA-N 0 (3S,5S)-carbapenam 9.252163569 155.0580623 0 0 RJPDELAUUYAFTQ-WHFBIAKZSA-M 0 L-Histidine 14.67581331 155.0694727 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 Uracil 5-carboxylate 12.83094728 156.0170806 C03030 0 ZXYAAVBXHKCJJB-UHFFFAOYSA-N 0 [FA oxo(8:1)] 5-oxo-7-octenoic acid 5.017782674 156.0786338 0 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N 0 Homostachydrine 10.12193887 157.1102305 C08283 0 XULZWQRXYTVUTE-ZETCQYMHSA-N 0 2-Isopropylmaleate 10.02667647 158.0578772 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 5-Hydroxyectoine 10.7184434 158.0691093 C16432 0 KIIBBJKLKFTNQO-WHFBIAKZSA-N 0 FA oxo(8:0) oxo-octanoic acid 5.065559977 158.094163 0 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N HMDB13211 Methacholine 13.39166075 159.1259405 C07471 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N 0 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 5.097076009 160.0735699 0 LMFA07040007 AAMXRZJYSRMQQF-UHFFFAOYSA-N 0 Daminozide 7.743376414 160.0845308 C10996 0 NOQGZXFMHARMLW-UHFFFAOYSA-N 0 N6-Methyl-L-lysine 22.09466669 160.1211065 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038 O-Acetyl-L-homoserine 11.14859871 161.0687805 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 L-Glutamate methylester 9.377753377 161.0687818 C05016 0 SEWIYICDCVPBEW-BYPYZUCNSA-N 0 L-Carnitine 13.35397369 161.1052109 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 Umbelliferone 5.166991651 162.0316629 C09315 0 ORHBXUUXSCNDEV-UHFFFAOYSA-N 0 4-hydroxycoumarin 6.409559038 162.0317313 0 0 OWBBAPRUYLEWRR-UHFFFAOYSA-N 0 3Hydroxycoumarin 5.618036779 162.031747 0 0 MJKVTPMWOKAVMS-UHFFFAOYSA-N HMDB02149 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one 12.65270487 162.0351763 C15606 0 CILXJJLQPTUUSS-XQRVVYSFSA-N HMDB12134 Methomyl 13.13440154 162.0462327 C11196 0 UHXUZOCRWCRNSJ-QPJJXVBHSA-N 0 N,N-dihydroxyisoleucine 7.741863069 163.0844739 0 0 SCCQCCCXSLYFHJ-UHFFFAOYSA-M 0 Deoxymannojirimycin 15.89499526 163.0844927 C10141 0 LXBIFEVIBLOUGU-KVTDHHQDSA-N 0 Ricinine 7.994718424 164.0586047 C01526 0 PETSAYFQSGAEQY-UHFFFAOYSA-N 0 4-Pyridoxolactone 5.329623372 165.0426648 C00971 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N HMDB03454 L-Methionine S-oxide 13.64608576 165.0462272 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 7-Methylguanine 12.6846834 165.0650566 C02242 0 FZWGECJQACGGTI-UHFFFAOYSA-N HMDB00897 3-Methylguanine 9.884858776 165.0651204 C02230 0 XHBSBNYEHDQRCP-UHFFFAOYSA-N HMDB01566 L-Phenylalanine 10.29063906 165.0789683 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 Phthalate 14.08754357 166.0266145 C01606 0 XNGIFLGASWRNHJ-UHFFFAOYSA-N HMDB02107 10-oxogeranial 4.987121338 166.0993358 C17622 0 GRHWFPUCRVCMRY-TXFIJWAUSA-N 0 Pyridoxal 8.209959782 167.0582067 C00250 0 RADKZDMFGJYCBB-UHFFFAOYSA-N HMDB01545 2,6-Dimethoxybenzoquinone 5.115604485 168.0422185 C10331 0 OLBNOBQOQZRLMP-UHFFFAOYSA-N 0 1,3,5-trimethoxybenzene 4.820173971 168.0786252 D01792 0 LKUDPHPHKOZXCD-UHFFFAOYSA-N 0 Iridodial 4.548110667 168.1149776 C06069 LMPR0102070011 HMCYXRFNNOPPPR-UHFFFAOYSA-N 0 Phosphodimethylethanolamine 14.22247796 169.0503161 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 Pyridoxine 8.207140266 169.0738802 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239 N(pi)-Methyl-L-histidine 12.53512297 169.0851107 C01152 0 JDHILDINMRGULE-LURJTMIESA-N HMDB00001 3,4-Dihydroxyphenylethyleneglycol 7.72415197 170.0578395 C05576 0 MTVWFVDWRVYDOR-UHFFFAOYSA-N HMDB00318 fumigatol 5.133781853 170.0578753 0 0 FBRSHCVRTNPNES-UHFFFAOYSA-N 0 Furfural diethyl acetal 4.576772664 170.0942603 C14280 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N 0 trans-3-Octenedioic acid 12.0012133 172.0735795 0 0 0 HMDB13312 cis-4-Octenedioicacid 7.111068034 172.0736443 0 LMFA01170078 LQVYKEXVMZXOAH-UPHRSURJSA-N HMDB04982 Glycylproline 13.24561395 172.0847886 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 N-Acetyl-L-glutamate 5-semialdehyde 7.794411073 173.0687888 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 5-Guanidino-2-oxopentanoate 14.37148951 173.0800794 C03771 0 ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225 L-Indospicine 21.76738892 173.1161546 C08288 0 SILQDLDAWPQMEL-YFKPBYRVSA-N 0 N-Formimino-L-glutamate 11.89808038 174.0640672 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 N-Acetylornithine 13.63819595 174.1003692 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 L-Arginine 23.42488664 174.1116499 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 Ne,Ne dimethyllysine 21.04802382 174.1368176 C05545 0 0 HMDB13287 Calystegin B2 13.82100483 175.0845247 C10851 0 FXFBVZOJVHCEDO-NMACYSKISA-N 0 N-Carboxyethyl-g-aminobutyricacid 9.822885344 175.0845526 0 0 SRGQUICKDUQCKO-UHFFFAOYSA-N HMDB02201 Argininicacid 15.5415865 175.0956807 0 0 BMFMQGXDDJALKQ-BYPYZUCNSA-N HMDB03148 L-Citrulline 15.88098344 175.0957004 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 N-Carbamoyl-L-aspartate 16.43472782 176.0431157 C00438 0 HLKXYZVTANABHZ-REOHCLBHSA-N HMDB00828 Herniarin 4.368848704 176.047344 C09268 0 LIIALPBMIOVAHH-UHFFFAOYSA-N 0 Allantoate 14.78310196 176.0546858 C00499 0 NUCLJNSWZCHRKL-UHFFFAOYSA-N HMDB01209 Alliin 8.857869466 177.0459554 C08265 0 XUHLIQGRKRUKPH-ITZCMCNPSA-N 0 5-Hydroxytryptophol 11.89477 177.0790698 0 0 KQROHCSYOGBQGJ-UHFFFAOYSA-N HMDB01855 Eugenol methyl ether 4.507315979 178.099324 C10454 0 ZYEMGPIYFIJGTP-UHFFFAOYSA-N 0 D-Glucosamine 13.5351272 179.0793914 C00329 0 MSWZFWKMSRAUBD-IVMDWMLBSA-N HMDB01514 Coniferyl alcohol 4.538867636 180.0785391 C00590 0 JMFRWRFFLBVWSI-NSCUHMNNSA-N HMDB12915 DL-Methionine sulfone 12.06229921 181.0409351 0 0 UCUNFLYVYCGDHP-UHFFFAOYSA-N 0 L-Tyrosine 13.08484543 181.0739158 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 triethyl phosphate 4.470411336 182.0707875 0 0 DQWPFSLDHJDLRL-UHFFFAOYSA-N 0 D-Sorbitol 13.94972636 182.0790752 C00794 0 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB00247 Choline phosphate 14.96442212 183.0660539 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 3-Methoxy-4-hydroxyphenylethyleneglycol 7.670932027 184.0736386 C05594 0 FBWPWWWZWKPJFL-UHFFFAOYSA-N HMDB01490 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 5.130519636 184.073643 C04535 0 OEUMAONYVQQDBW-LHOHZTISSA-N 0 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 4.815108724 184.1099258 C04718 0 KAUZXNDCPVMFCH-UHFFFAOYSA-N 0 gamma-Undecalactone 4.431974214 184.1463216 C08571 LMFA07040030 PHXATPHONSXBIL-JTQLQIEISA-N 0 FA oxo(10:0) 4.818796712 186.1258699 0 LMFA01060028 YXTHWTPUTHTODU-UHFFFAOYSA-N HMDB10724 2-(Acetamidomethylene)succinate 13.2546903 187.0480697 C01215 0 CPBSBMPDIRRVGP-HYXAFXHYSA-N 0 5-guanidino-3-methyl-2-oxo-pentanoate 13.91631665 187.0957373 0 0 0 0 N-Heptanoylglycine 5.202763367 187.1209434 0 0 0 HMDB13010 N6-Acetyl-L-lysine 12.92043929 188.116068 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 Ngamma-Monomethyl-L-arginine 23.68146827 188.1271475 C03884 0 NTNWOCRCBQPEKQ-YFKPBYRVSA-N 0 Homoarginine 18.61663886 188.1274268 C01924 0 QUOGESRFPZDMMT-YFKPBYRVSA-N HMDB00670 3-methylarginine 22.20290469 188.1274807 0 0 0 0 N6,N6,N6-Trimethyl-L-lysine 21.36391262 188.1525656 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325 L-2-Amino-6-oxoheptanedioate 9.662048238 189.0638297 C03871 0 UKCSFKLWNHUBDY-BYPYZUCNSA-N 0 N-Amidino-L-glutamate 10.29659256 189.0749675 C03140 0 RHVVRMJOHATSPD-VKHMYHEASA-N 0 2 -(Butylamido)-4-hydroxybutanoic acid 7.789227336 189.1000986 C11843 0 FWULQXYJOANGSS-UHFFFAOYSA-N 0 3-Dehydroquinate 10.64623858 190.0479114 C00944 0 WVMWZWGZRAXUBK-SYTVJDICSA-N HMDB12710 N-Carbamyl-L-glutamate 9.811311001 190.059049 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 Aldicarb 10.32359823 190.0777185 C11015 0 QGLZXHRNAYXIBU-WEVVVXLNSA-N 0 D,D-diaminopimelate 22.54392051 190.095386 0 0 GMKMEZVLHJARHF-RFZPGFLSSA-N 0 meso-2,6-Diaminoheptanedioate 14.30820328 190.0954761 C00680 0 GMKMEZVLHJARHF-SYDPRGILSA-N 0 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 4.300077352 190.172149 0 LMFA11000055 PEQDBIZKCMKPKU-VTCWLERASA-N 0 a Cysteine adduct 14.79944005 191.0251711 0 0 0 0 N-Acetylmethionine 10.03817783 191.0616232 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 13.16488638 191.0794464 0 0 0 0 5-Ethyl-7-methyl-3E,5E,7E-undecatriene 4.262757857 192.187788 0 LMFA11000052 WELYARNIAKLKDT-OBZGEHOJSA-N 0 L-Dopachrome 19.47563883 193.0376129 C01693 0 VJNCICVKUHKIIV-LURJTMIESA-N HMDB01430 4-Hexyloxyphenol 4.451372721 194.1306418 C14305 0 XIIIHRLCKLSYNH-UHFFFAOYSA-N 0 D,L-α-methylphosphinothricin 13.83833745 195.066237 0 0 0 0 2-Phenyl-1,3-propanediol monocarbamate 6.549262655 195.0896708 C16586 0 JQVQIZWJBLGVRW-UHFFFAOYSA-N 0 3,5-dihydro-5-methylidene-4H-imidazol-4-one 13.69729818 196.096116 0 0 BZERNUNGDGOGBZ-UHFFFAOYSA-O 0 FA (12:2) 4.494154012 196.1463478 0 LMFA01030230 HQSBWLQFLLMPKC-BNFZFUHLSA-N 0 N-Acetyl-L-histidine 8.950118244 197.0800935 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 10.24504598 197.0801814 C12245 0 RYZCYLNZNIEFLI-UHFFFAOYSA-N 0 Hercynine 12.3315821 197.1165415 C05575 0 GPPYTCRVKHULJH-QMMMGPOBSA-O 0 1-(3,4-dimethoxylphenyl)ethane-1,2-diol 5.098740621 198.0892892 C16644 0 KFMXFWBXSCYUCM-UHFFFAOYSA-N 0 gamma-Glutamyl-beta-aminopropiononitrile 9.404590522 199.0956758 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 D-Erythrose 4-phosphate 13.25465834 200.0086605 C00279 0 NGHMDNPXVRFFGS-UHFFFAOYSA-N HMDB01321 Dihydroclavaminic acid 12.45734054 200.0797666 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 Caproylcholine 7.863502706 201.1729203 0 0 0 HMDB13224 Proclavaminic acid 9.970094469 202.0953112 C06658 0 NMCINKPVAOXDJH-VDTYLAMSSA-N 0 Ile-Ala 12.5401731 202.1318644 0 0 0 0 NG,NG-Dimethyl-L-arginine 21.08375399 202.1430632 C03626 0 YDGMGEXADBMOMJ-LURJTMIESA-N HMDB01539 N2-Acetyl-L-aminoadipate 11.8532445 203.0795787 C12986 0 FTTGAAZKBNZDCZ-LURJTMIESA-N 0 2-acetamidoglucal 14.87476032 203.0796499 0 0 LKFJQOCOGNNTCY-UHFFFAOYSA-N 0 O-Acetylcarnitine 11.1092347 203.1158061 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 3-Butylidene-7-hydroxyphthalide 4.286725993 204.0786568 C09921 0 XLFDJKJEYMKLJX-YFHOEESVSA-N 0 L-Tryptophan 11.64813186 204.0899489 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 γ-glutamyl-L-alaninol 12.06337925 204.1108713 0 0 0 0 N6-Acetyl-N6-hydroxy-L-lysine 10.98803728 204.1109493 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 19.77936096 204.1474226 C01259 0 ZRJHLGYVUCPZNH-MQWKRIRWSA-O HMDB01422 Indolelactate 7.802860031 205.0739357 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB00671 N-(3-hydroxybutanoyl)-L-homoserine 7.698289964 205.0950386 0 0 0 0 N-Acetyl-D-quinovosamine 8.167174988 205.0951122 C15481 0 XOCCAGJZGBCJME-ZQLGFOCFSA-N 0 Pantothenol 11.72279814 205.1315865 C05944 0 SNPLKNRPJHDVJA-ZETCQYMHSA-N HMDB04231 Phenylethylmalonamide 9.274346246 206.1055623 C07499 0 JFZHPFOXAAIUMB-UHFFFAOYSA-N 0 N-acetyl-demethylphophinothricin 10.30586674 208.0615568 0 0 0 0 L-Kynurenine 10.90367945 208.0848101 C00328 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 4.925980001 208.1100061 C04561 0 VDARBCCMTDKLBW-ZJUUUORDSA-N 0 Sinapyl alcohol 4.672457856 210.0892208 C02325 0 LZFOPEXOUVTGJS-ONEGZZNKSA-N HMDB13070 Phosphocreatine 15.08041679 211.0355535 C02305 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N HMDB01511 P-DPD 13.2768208 212.0086401 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-L 0 FA oxo(12:1) 4.445129995 212.1414071 C16309 LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N 0 Dethiobiotin 10.23495515 214.1317608 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 sn-glycero-3-Phosphoethanolamine 15.6325825 215.055939 C01233 0 JZNWSCPGTDBMEW-RXMQYKEDSA-N HMDB00114 Val-Val 13.52983458 216.1474192 0 0 KRNYOVHEKOBTEF-HTQZYQBOSA-N 0 N-Acetyl-L-citrulline 12.34141817 217.1061725 C15532 0 WMQMIOYQXNRROC-LURJTMIESA-N HMDB00856 O-Propanoylcarnitine 9.92188737 217.1314365 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 Deoxyhypusine 23.45924988 217.1788163 0 0 PGPFBXMCOQNMJO-VIFPVBQESA-N HMDB11150 gamma-L-Glutamyl-D-alanine 14.55271587 218.0903649 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 Pantothenate 8.73737083 219.1106534 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 AMCC 8.497775057 220.0517109 C11490 0 MXRPNYMMDLFYDL-YFKPBYRVSA-N 0 5-Hydroxytryptophan 10.04322297 220.0848914 C01017 0 LDCYZAJDBXYCGN-UHFFFAOYSA-N 0 Precocene 2 4.370566589 220.1099907 C09018 0 PTIDGSWTMLSGAH-UHFFFAOYSA-N 0 N-Acetyl-D-glucosamine 11.85437467 221.090011 C00140 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215 CAPS 9.263243327 221.1083157 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0 Cystathionine 17.05546282 222.0673787 C00542 0 ILRYLPWNYFXEMH-UHFFFAOYSA-N HMDB00455 6-Acetyl-D-glucose 14.18659327 222.0738944 C02655 0 ILLOJQCWUBEHBA-JAJWTYFOSA-N 0 Apiole 4.439004178 222.0891248 C10429 0 QQRSPHJOOXUALR-UHFFFAOYSA-N 0 Phe-Gly 11.48665557 222.1003394 0 0 GLUBLISJVJFHQS-UHFFFAOYSA-N 0 Bendiocarb 4.812219701 223.0843155 C14433 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N 0 Cerulenin 11.28165995 223.1210504 C12058 0 GVEZIHKRYBHEFX-NQQPLRFYSA-N 0 Aspidinol 4.650890287 224.1048503 C10673 0 GJRJTYFSORWKBE-UHFFFAOYSA-N 0 Carnosine 15.69477173 226.1066708 C00386 0 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB00033 Deoxycytidine 10.14411829 227.0905877 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 (S)-ATPA 14.64851665 228.1109354 C13733 0 PIXJURSCCVBKRF-LURJTMIESA-N 0 L-isoleucyl-L-proline 10.28930438 228.1473831 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 Leu-Pro 13.08977108 228.1473842 0 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N HMDB11175 Ergothioneine 14.78015243 229.0884447 C05570 0 SSISHJJTAXXQAX-ZETCQYMHSA-O HMDB03045 N-Decanoylglycine 4.952493368 229.167493 0 0 0 HMDB13267 [SP (14:0)] 1-deoxy-tetradecasphinganine 7.620489299 229.2405291 0 LMSP01080033 WMUMHAZHWIUBPN-UONOGXRCSA-N 0 D-Ribose 5-phosphate 15.47943759 230.0189851 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 Aspartyl-L-proline 15.48841654 230.0903694 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB02335 Ala-Ala-Ala 11.22255 231.1219011 0 0 0 0 O-Butanoylcarnitine 8.887791951 231.1470167 C02862 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N HMDB02013 Boc-Asn 7.883536414 232.1058789 C01410 0 FYYSQDHBALBGHX-YFKPBYRVSA-N 0 (3R)-hydroxy-N-acetyl-(L)-arginine 13.20370967 232.1171256 0 0 YBWBVAVHEWQYMK-GDVGLLTNSA-N 0 Hydroxypropionylcarnitine 7.623281962 233.1263031 0 0 0 HMDB13125 Carboxin 4.623669034 235.0667091 C11255 0 GYSSRZJIHXQEHQ-UHFFFAOYSA-N 0 L-Formylkynurenine 10.15429925 236.0797415 C02700 0 BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200 N-Acetyl-D-glucosaminate 14.1221075 237.0849122 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0 N-Glycolyl-D-glucosamine 16.14633085 237.0849137 C03146 0 KSWRTSFNOKOHBE-PNAXYBNRSA-N 0 HEPES 10.75498197 238.0987444 0 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N 0 L-Cystine 16.21640416 240.0237778 C00491 0 LEVWYRKDKASIDU-UHFFFAOYSA-N HMDB00192 Slaframine 10.19411393 240.1474533 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 D-myo-Inositol 1,2-cyclic phosphate 16.56420376 242.0192861 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 Ala-Gly-Pro 10.2301722 243.1219009 0 0 0 0 Gln-Pro 10.60221829 243.1219305 0 0 0 0 N-Undecanoylglycine 4.807904663 243.1834213 0 0 0 HMDB13286 [FA amino(14:0)] 2-amino-tetradecanoic acid 4.390016662 243.2197856 0 LMFA01100007 BVXKPGXJOLWHFI-UHFFFAOYSA-N 0 Biotin 8.878172956 244.0879837 C00120 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N HMDB00030 2-Methylbutyroylcarnitine 8.220493998 245.1627534 0 0 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378 Lys-Val 21.82256353 245.1737548 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 0 5-6-Dihydrouridine 10.11066662 246.0851809 0 0 ZPTBLXKRQACLCR-XVFCMESISA-N HMDB00497 L-beta-aspartyl-L-leucine 13.08025208 246.1215607 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 N2-(D-1-Carboxyethyl)-L-arginine 14.17089597 246.132844 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0 CPPU 4.039066671 247.0516509 0 0 GPXLRLUVLMHHIK-UHFFFAOYSA-N 0 Ala-Ala-Ser 12.08345348 247.1169507 0 0 0 0 Hydroxybutyrylcarnitine 11.49630894 247.1419712 0 0 0 HMDB13127 Norepinephrinesulfate 18.55883348 249.0307123 0 0 CVJMZWLHUCMEKO-ZETCQYMHSA-N HMDB02062 gamma-L-Glutamyl-L-cysteine 14.30786099 250.062301 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 Methylripariochromene A 4.550227038 250.1204339 C09015 0 OZQYZUMHJKYJEK-UHFFFAOYSA-N 0 Muramic acid 14.56004399 251.1007141 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 ubiquinol-1 4.417577065 252.1359223 0 0 0 0 N-Acetylvanilalanine 8.044136325 253.0950743 0 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N HMDB11716 L-Djenkolic acid 16.05740289 254.0394833 C08275 0 JMQMNWIBUCGUDO-WHFBIAKZSA-N 0 nicotinamide riboside 22.23450928 254.0903322 0 0 JLEBZPBDRKPWTD-UHFFFAOYSA-O 0 L-Pyrrolysine 7.577925334 255.157904 C16138 0 ZFOMKMMPBOQKMC-KXUCPTDWSA-N 0 Palmiticamide 4.379090698 255.2561157 0 LMFA08010009 HSEMFIZWXHQJAE-UHFFFAOYSA-N HMDB12273 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 9.283195375 256.1060477 C15497 0 MAKBMGXNXXXBFE-TURQNECASA-N HMDB11648 sn-glycero-3-Phosphocholine 14.48828528 257.1025897 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 D-Glucono-1,5-lactone 6-phosphate 17.42565257 258.0141197 C01236 0 IJOJIVNDFQSGAB-SQOUGZDYSA-N HMDB01127 (1-Ribosylimidazole)-4-acetate 13.34977078 258.0852496 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 Linatine 12.931082 259.1168338 C05939 0 KWWHDNLMGLRNRN-NKWVEPMBSA-N 0 Ile-Lys 20.18805576 259.1895002 0 0 0 0 L-gamma-glutamyl-L-isoleucine 11.51487427 260.1373335 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 L-gamma-glutamyl-L-leucine 11.04763571 260.1373982 0 0 MYFMARDICOWMQP-UHFFFAOYSA-N HMDB11171 Lys-Asn 14.76756795 260.1485312 0 0 0 0 Ala-Asp-Gly 15.65962494 261.0961107 0 0 0 0 Glu-Asn 13.08963127 261.096189 0 0 0 0 Asp-Gln 12.39016486 261.0962028 0 0 0 0 Heterodendrin 4.756431526 261.1212052 C08332 0 CQWWASNOGSDPRL-MPVQUNCYSA-N 0 Gammaglutamylornithine 16.91712079 261.1325699 0 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N HMDB02248 Aspartylysine 18.10020837 261.1327022 0 0 QGNYWQOMJSTUQZ-BQBZGAKWSA-N HMDB04985 Epinephrinesulfate 13.04864818 263.0465033 0 0 AELFRHHZGTVYGJ-QMMMGPOBSA-N HMDB01876 Thiamin 19.68096003 264.104485 C00378 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N HMDB00235 p-aminobenzoyl glutamate 14.07804088 266.0903207 0 0 GADGMZDHLQLZRI-UHFFFAOYSA-L 0 Tributyl phosphate 4.17037733 266.1647646 C14439 0 STCOOQWBFONSKY-UHFFFAOYSA-N 0 Miserotoxin 16.84186113 267.0954933 C08507 0 JDJSHLXEHWCLEP-SYHAXYEDSA-N 0 Neuraminic acid 14.14174081 267.0954997 C06469 0 CERZMXAJYMMUDR-QBTAGHCHSA-N HMDB00830 Adenosine 9.228879038 267.0966603 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 Inosine 10.94090695 268.0807628 C00294 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB00195 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.19803475 272.0298164 0 0 0 0 2'-Hydroxydihydrodaidzein 14.82388944 272.0680244 C03567 LMPK12050463 WBOWBLGZAXVREM-UHFFFAOYSA-N 0 7,8-benzoflavone 5.018926409 272.0833152 0 0 VFMMPHCGEFXGIP-UHFFFAOYSA-N 0 N-succinyl-L-citrulline 8.296677695 275.1116293 0 0 ZSZFGMMEPZVGMH-LURJTMIESA-L 0 Gamma-Glutamylglutamine 15.19652084 275.1116923 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 Epsilon-(gamma-Glutamyl)-lysine 17.01482544 275.1484573 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 [FA hydroxy(10:0)] N-(3S-hydroxydecanoyl)-L-serine 4.51593221 275.1734368 0 LMFA00000002 NDDJIMSGSZNACM-QWRGUYRKSA-N 0 Glu-Glu 16.57194282 276.095981 C01425 0 KOSRFJWDECSPRO-WDSKDSINSA-N 0 2-chlorohexadecanol 7.711085368 276.2221329 0 LMFA05000460 BIKPLELGZLSTBN-UHFFFAOYSA-N 0 SP (4:0) 4.393316711 277.2404783 0 LMSP01080035 YNNQTVPKSXTDCK-SABUVIKOSA-N 0 Dibutyl phthalate 4.587203328 278.152028 C14214 0 DOIRQSBPFJWKBE-UHFFFAOYSA-N 0 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 4.038194 278.2246602 C06427 LMFA01030152 DTOSIQBPPRVQHS-PDBXOOCHSA-N HMDB01388 Linoleamide 4.327551351 279.2562957 0 LMFA08010008 SFIHQZFZMWZOJV-HZJYTTRNSA-N 0 Cys-Cys-Gly 15.56414998 281.0504581 0 0 0 0 2'-O-Methyladenosine 14.19334157 281.1123824 C04779 0 FPUGCISOLXNPPC-UHFFFAOYSA-N HMDB04326 [FA (18:1)] 9Z-octadecenamide 4.304764689 281.2719407 0 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N HMDB02117 8-Oxocoformycin 8.749871511 282.0963369 C02243 0 PICFAMQFTUCMDC-PNHWDRBUSA-N 0 Guanosine 12.61807641 283.0916576 C00387 0 NYHBQMYGNKIUIF-UUOKFMHZSA-N HMDB00133 Octadecanamide 4.27309201 283.2877293 C13846 LMFA08010003 LYRFLYHAGKPMFH-UHFFFAOYSA-N 0 Xanthosine 14.13346334 284.0756835 C01762 0 UBORTCNDUKBEOP-UUOKFMHZSA-N HMDB00299 N4-Acetylcytidine 8.49384521 285.0964036 0 0 NIDVTARKFBZMOT-PEBGCTIMSA-N HMDB05923 5'-Phosphoribosylglycinamide 16.41860148 286.0566962 C03838 0 OBQMLSFOUZUIOB-QNKHKLGJSA-N HMDB02022 Sphinganine(d17:0) 4.653600647 287.2821262 0 0 0 0 Asp-Arg 18.17323625 289.1386319 0 0 0 0 γ-glutamyl-S-t-propenylcysteine 11.46862776 290.0938319 0 0 0 0 N-Succinyl-LL-2,6-diaminoheptanedioate 12.45124715 290.1115346 C04421 0 GLXUWZBUPATPBR-BQBZGAKWSA-N 0 N-Succinyl-L-L-2-6-diaminopimelate 13.89535767 290.1116192 0 0 GLXUWZBUPATPBR-MLWJPKLSSA-L HMDB12267 Ala-Asn-Ser 16.72593815 290.1227294 0 0 0 0 S-(3-Methylbutanoyl)-dihydrolipoamide 5.153568827 291.1321005 C05119 0 KMUSXGCRMMQDBP-UHFFFAOYSA-N HMDB06867 S-(2-Methylbutanoyl)-dihydrolipoamide 4.721377801 291.1324422 C05118 0 UFNCWFSSEGPJNL-UHFFFAOYSA-N HMDB06869 N-Acetylmuramate 13.40718892 293.1113524 C02713 0 MNLRQHMNZILYPY-MKFCKLDKSA-N 0 N-Glycosyl-L-asparagine 14.51553093 294.1062588 C03411 0 RDVZONQWDDILKB-ITZFQDDFSA-N 0 [FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid 4.078271728 294.2194679 C04780 LMFA02010007 BZXZFDKIRZBJEP-JMTMCXQRSA-N 0 Aminoimidazole ribotide 15.19723117 295.0570248 C03373 0 PDACUKOKVHBVHJ-XVFCMESISA-N HMDB01235 2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol 12.23275036 296.0798278 0 0 0 0 5'-methylthioformycin 16.3936097 297.0892513 0 0 MKHSXTZLSSHHQZ-KYWMRQPGSA-N 0 5'-Methylthioadenosine 7.706917496 297.089463 C00170 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB01173 Psicofuranin 9.642946625 297.1073551 C05342 0 BNZYRKVSCLSXSJ-IOSLPCCCSA-N 0 1-methylguanosine 10.08433097 297.1074893 0 0 UTAIYTHAJQNQDW-VTHZCTBJSA-N HMDB01563 FA oxo(18:0) 3.991707632 298.2510135 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 p-aminobenzoate-β-D-glucopyranosyl ester 16.61525742 299.1004666 0 0 0 0 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 11.13075977 299.1134693 0 LMGP01050044 RYCNUMLMNKHWPZ-UHFFFAOYSA-N 0 (Ac)2-L-Lys-D-Ala 11.98869019 301.1638526 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 PIPES 14.19212594 302.0607098 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N 0 Glu-Arg 18.24963476 303.1543577 0 0 0 0 N-Acetyl-aspartyl-glutamate 16.45457001 304.0908856 C12270 0 OPVPGKGADVGKTG-UHFFFAOYSA-N HMDB01067 3',5'-Cyclic CMP 12.84277929 305.0413947 C00941 0 WCPTXJJVVDAEMW-XVFCMESISA-N 0 Convicine 17.95452779 305.0858714 C08430 0 JJWYIMQKLTVAGZ-SYCVNHKBSA-N 0 Glu-Ala-Ser 13.83178906 305.1225189 0 0 0 0 Ala-Asp-Cys 15.71477002 307.0838214 0 0 0 0 Glutathione 14.34394527 307.0838296 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 psicoselysine 16.76331482 308.1583961 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 FA methyl(18:2) 3.981005541 308.2353402 0 LMFA01070012 WJRQEOOGBUSIOJ-OCJIRGAFSA-N 0 O-Acetylneuraminic acid 14.8061264 309.106072 C03525 0 BJOZNDRNJJZHPZ-LUWBGTNYSA-N 0 N-Acetyl-a-neuraminicacid 15.91194414 309.1062254 0 0 SQVRNKJHWKZAKO-YRMXFSIDSA-N HMDB00773 N-Acetylneuraminate 13.28361308 309.1063637 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 Botrydial 4.362201517 310.1775531 C09622 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N 0 N2-N2-Dimethylguanosine 8.870744069 311.1231495 0 0 RSPURTUNRHNVGF-IOSLPCCCSA-N HMDB04824 gamma-Glutamyl-Se-methylselenocysteine 16.34692078 312.0222981 C05695 0 IEFQLTYCECVOLL-UHFFFAOYSA-N HMDB10716 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine 16.15017785 313.0677341 C04640 0 PMCOGCVKOAOZQM-XVFCMESISA-N HMDB00999 Ile-Gly-Lys 19.05402747 316.2112201 0 0 0 0 Asp-Pro-Ser 13.72846813 317.1224857 0 0 0 0 Ala-Thr-Ala-Gly 17.86447211 318.153894 0 0 0 0 Ala-Ala-Ala-Ser 12.40547494 318.1539163 0 0 0 0 Ala-Asp-Asp 16.63674164 319.1019057 0 0 0 0 beta-Citryl-L-glutamic acid 19.44565806 321.0696366 0 0 GAQNUGISBQJMKO-YFKPBYRVSA-N HMDB13220 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 13.34987208 321.0995832 C04544 0 HKBNQXMLSMKLJV-BQBZGAKWSA-N 0 CMP 16.28811671 323.0518475 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 FA methyl(18:3) 4.08107502 324.2300828 0 LMFA01040038 JZABNNCYXIODDU-UNABKFHLSA-N 0 3',5'-Cyclic AMP 9.604156124 329.0525989 C00575 0 IVOMOUWHDPKRLL-KQYNXXCUSA-N HMDB00058 2',3'-Cyclic AMP 13.56631402 329.0528501 C02353 0 KMYWVDDIPVNLME-KQYNXXCUSA-N HMDB11616 [SP dimethyl,amino(18:0/2:0)] 2S-dimethylaminooctadecane-1,3R-diol 5.056221918 329.3294041 0 LMSP01080056 BYBHBTCYJMUUDZ-PMACEKPBSA-N 0 MG(0:0/16:0/0:0) 4.166159159 330.2771584 0 LMGL01010025 BBNYCLAREVXOSG-UHFFFAOYSA-N HMDB11533 Ala-Thr-Ala-Ala 12.79442503 332.1697274 0 0 0 0 Glu-Ala-Asp 16.39735692 333.1174605 0 0 0 0 [PC diacetyl(2:0)] 2,3-diacetyl-sn-glycero-1-phosphocholine 4.691997782 341.1240798 0 LMGP01010993 GAZIIOYXDWTTMC-LBPRGKRZSA-N 0 5,8,13,13a-Tetrahydrocolumbamine 11.30532504 341.1628413 C04118 0 KDFKJOFJHSVROC-INIZCTEOSA-N 0 Asp-Asp-Pro 16.11397349 345.1171012 0 0 0 0 Ala-Ala-Ala-Asp 14.42709912 346.1487298 0 0 0 0 AMP 13.8677628 347.0630214 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 Glu-Ala-Glu 15.88068449 347.1330515 0 0 0 0 S-(Formylmethyl)glutathione 12.65779995 349.0943563 C14871 0 VKLQBAQSSOPXGF-YUMQZZPRSA-N 0 Met-Phe-Gly 11.63485161 353.1411742 0 0 0 0 Phenolsulfonphthalein 7.640150791 354.0561197 C12600 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 0 Met-Cys-Cys 17.81527761 355.068898 0 0 0 0 [PC acetyl(3:0)] 1-propionyl-2-acetyl-sn-glycero-3-phosphocholine 4.536550056 355.1393808 0 LMGP01011214 JZMZAKPNKRQEKS-UHFFFAOYSA-N 0 N-eicosanoyl-ethanolamine 4.819523591 355.3448615 0 LMFA08040038 AUJVQJHODMISJP-UHFFFAOYSA-N 0 Ile-Lys-Pro 21.00115289 356.2424529 0 0 0 0 deacetylcolchicine 15.06171129 357.1569883 C16712 0 HFPMXDMZJUJZBX-AWEZNQCLSA-N 0 Ala-Asp-Arg 15.27726805 360.1758773 0 0 0 0 GMP 16.57523761 363.0582125 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 Xanthosine 5'-phosphate 17.68125 364.0420231 C00655 0 DCTLYFZHFGENCW-UUOKFMHZSA-N HMDB01554 2-S-Glutathionyl acetate 12.02039981 365.0892583 C14862 0 WBINJBFJLWYSJZ-BQBZGAKWSA-N 0 Glu-Asp-Cys 16.22787764 365.0893635 0 0 0 0 Glu-Met-Ser 12.52270008 365.125587 0 0 0 0 Corydaline 10.90771063 369.1937266 C15530 0 VRSRXLJTYQVOHC-YEJXKQKISA-N 0 Di(2-ethylhexyl) adipate 3.966465352 370.3085021 C14240 0 SAOKZLXYCUGLFA-UHFFFAOYSA-N 0 Ala-Ala-Gly-Arg 14.82158067 373.2072421 0 0 0 0 Riboflavin 8.788352409 376.1383092 C00255 0 AUNGANRZJHBGPY-SCRDCRAPSA-N HMDB00244 Chelilutine 12.03357357 377.125662 C12229 0 LZJHNXHYKRKCDZ-UHFFFAOYSA-N 0 (R)-S-Lactoylglutathione 12.62906799 379.105024 C03451 0 VDYDCVUWILIYQF-CSMHCCOUSA-N HMDB01066 9-methylthiononylhydroximoyl-cysteinylglycine 13.0901372 379.1591923 0 0 0 0 O-beta-D-Glucosylzeatin 12.93705624 381.1641667 C03423 0 UUPDCCPAOMDMPT-HNVSNYHQSA-N 0 N-Acetyllactosamine 13.84730348 383.142766 C00611 0 KFEUJDWYNGMDBV-LODBTCKLSA-N HMDB01542 Glu-Asp-Glu 18.38444434 391.1234221 0 0 0 0 Novobiocic acid 13.30936381 395.1362229 C12474 0 NMCFFEJWADWZTI-UHFFFAOYSA-N 0 S-Adenosyl-L-methionine 16.39776001 398.1373295 C00019 0 MEFKEPWMEQBLKI-AIRLBKTGSA-N HMDB01185 Tris(butoxyethyl)phosphate 4.018606008 398.2438002 C14446 0 WTLBZVNBAKMVDP-UHFFFAOYSA-N 0 Glu-Glu-Glu 18.25733354 405.1379541 0 0 0 0 Pro-Arg-His 26.27171997 408.223757 0 0 0 0 Ala-Leu-Gly-Arg 11.31541031 415.2535613 0 0 0 0 Ala-Val-Asn-Asp 14.04225127 417.1859048 0 0 0 0 Diisononyl phthalate 4.040480662 418.308503 C15221 0 HBGGXOJOCNVPFY-UHFFFAOYSA-N 0 Ala-Leu-Met-Ser 9.354403977 420.2041462 0 0 0 0 Ala-Asp-Asp-Cys 15.97647239 422.1110176 0 0 0 0 Sinalbin 14.72411389 424.0371159 C08426 0 WWBNBPSEKLOHJU-LPUQOGTASA-N 0 Asp-Cys-Cys-Ser 16.90631748 426.0879246 0 0 0 0 ADP 14.31210971 427.0289028 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 Asn-Val-Asn-Ser 9.272972046 432.1963869 0 0 0 0 Cys-Glu-Glu-Gly 13.11372217 436.1258921 0 0 0 0 Asp-Met-Asp-Gly 15.70178875 436.1266463 0 0 0 0 Riboflavin cyclic-4',5'-phosphate 11.94980409 438.0939632 C16071 0 CVZKYDYRJQYYDJ-SCRDCRAPSA-N 0 Asp-Thr-Cys-Cys 16.6443573 440.103717 0 0 0 0 Folate 16.42625544 441.1400829 C00504 0 OVBPIULPVIDEAO-LBPRGKRZSA-N HMDB00121 GDP 17.6102222 443.0245642 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 Ala-Ile-Gln-Ile 12.37494077 443.2743786 0 0 0 0 3-Dehydroteasterone 3.951564598 446.3402785 C15792 0 SVBMASFUJDIDJC-QPPSPHNCSA-N 0 LysoPE(16:0) 4.900151432 453.2863105 0 0 CKPBBEOJHAPPBT-HXUWFJFHSA-N HMDB11473 FMN 12.19270288 456.1044942 C00061 0 FVTCRASFADXXNN-SCRDCRAPSA-N HMDB01520 N6-(1,2-Dicarboxyethyl)-AMP 17.93289388 463.0745186 C03794 0 OFBHPPMPBOJXRT-VWJPMABRSA-N HMDB00536 Asn-Met-Cys-Pro 13.00460002 463.1563912 0 0 0 0 Asp-Cys-Cys-Gln 16.13150406 467.1149378 0 0 0 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 5.037808355 467.3015549 C04230 LMGP01050012 VXUOFDJKYGDUJI-OAQYLSRUSA-N HMDB10379 2-(alpha-Hydroxyethyl)thiamine diphosphate 14.23970405 468.0635787 C05125 0 RRUVJGASJONMDY-UHFFFAOYSA-O HMDB03904 CMP-N-trimethyl-2-aminoethylphosphonate 14.4774943 472.11273 C05674 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O 0 Cys-Thr-Ser-Tyr 12.33550156 472.1635029 0 0 0 0 4-methoxy-3-indolylmethyl-glucosinolate 15.3479499 478.0714888 0 0 HXOVCJHZGVVBIQ-XDHOZWIPSA-M 0 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 4.967227809 479.3375776 C04230 LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N HMDB10407 PC(15:0) 4.946656926 481.3172559 C04230 LMGP01050016 RJZVWDTYEWCUAR-JOCHJYFZSA-N HMDB10381 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.949261051 481.3528919 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N 0 CTP 17.87041183 482.9847228 C00063 0 PCDQPRRSZKQHHS-XVFCMESISA-N HMDB00082 Asp-Gln-Gln-Pro 21.83424988 486.2069882 0 0 0 0 CDP-choline 15.29720922 488.1078252 C00307 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N HMDB01413 Asn-Met-Gln-Pro 9.264320713 488.2055612 0 0 0 0 dATP 15.41901109 491.0012356 C00131 0 SUYVUBYJARFZHO-RRKCRQDMSA-N HMDB01532 Epothilone A 4.16271225 493.2497061 C12153 LMPK04000040 HESCAJZNRMSMJG-KKQRBIROSA-N 0 [PC(16:1)] 1-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine 7.634133233 493.3173433 0 LMGP01050021 LFUDDCMNKWEORN-BREAQWACSA-N 0 LysoPC(16:1(9Z)) 4.921676949 493.3175534 C04230 LMGP01050022 LFUDDCMNKWEORN-ZXEGGCGDSA-N HMDB10383 Glu-Glu-Met-Ser 12.77271652 494.168451 0 0 0 0 [PC(16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 7.658055154 495.3327869 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 LysoPC(16:0) 4.858428345 495.3328324 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 Cys-Leu-Met-Met 12.60024841 496.184024 0 0 0 0 Ala-Lys-Trp-Val 27.93436019 502.2911253 0 0 0 0 Cys-Met-Met-Met 11.72673025 514.1410103 0 0 0 0 LysoPC(18:1(9Z)) 7.623937522 521.3477976 C04230 LMGP01050032 YAMUFBLWGFFICM-PTGWMXDISA-N HMDB02815 LysoPC(18:1) 4.768512503 521.3484895 0 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N 0 GTP 18.74617681 522.9911111 C00044 0 XKMLYUALXHKNFT-UUOKFMHZSA-N HMDB01273 LysoPC(18:0) 4.732824546 523.3631449 C04230 LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N HMDB10384 1-4-beta-D-Glucan 3.888955994 536.1594595 C00760 0 LRQOQMWIEDQCHM-XCJASTIHSA-N HMDB06944 CDP-ribitol 16.41319589 537.0763586 C00789 0 DPJKHFICSGCNIR-HRENORGGSA-N 0 Ile-Lys-Thr-Trp 27.96824683 546.3174012 0 0 0 0 ADP-ribose 14.6857471 559.0710489 C00301 0 SRNWOUGRCWSEMX-KEOHHSTQSA-N HMDB01178 GDP-3,6-dideoxy-D-galactose 13.0348125 573.0872284 C05136 0 GRUFZTGABLSDFG-PHMHICHTSA-N 0 GDP-L-fucose 17.27744446 589.0823884 C00325 0 LQEBEXMHBLQMDB-JGQUBWHWSA-N HMDB01095 GDP-glucose 17.89452769 605.0770387 C00394 0 MVMSCBBUIHUTGJ-IKVBDKFJSA-N HMDB03351 Glutathione disulfide 17.23174522 612.1515461 C00127 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N HMDB03337 CHAPS 9.208451945 614.3957484 C11321 0 UMCMPZBLKLEWAF-BCTGSCMUSA-N 0 UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate 17.26338454 621.0619354 C04573 0 DZOGQXKQLXAPND-HHKCBAECSA-N 0 NADH 13.55564999 665.1248391 C00004 0 BOPGDPNILDQYTO-NNYOXOHSSA-N HMDB01487 SM(d32:1) 4.422518285 674.5359706 0 LMSP03010035 RPTUKVYGSPDHGQ-PSALXKTOSA-N 0 Anthenoside A 3.862978007 679.4668751 0 LMST05050021 RNKLRQYEPYNQHD-NSMQWETHSA-N 0 SM(d34:1) 4.355681661 702.567349 0 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N 0 PE(P-36:4) 4.067504183 723.5194541 C00350 0 XLBRCASDZDRYLA-FWMGDSTOSA-N HMDB09150 PC(32:1) 4.151124597 731.5460785 C00157 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N HMDB07872 NADP+ 16.57927348 743.0759646 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 NADPH 16.8312361 745.0916771 C00005 0 ACFIXJIJDZMPPO-NNYOXOHSSA-N HMDB00221 PC(34:2) 4.126407127 757.5612628 0 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N 0 PC(34:1) 4.112526969 759.5769055 0 0 0 0 PS(34:1) 3.834297223 761.5203017 0 0 QRWCPZZFGKGUHF-FQGNUJBYSA-N 0 CoA 13.63180406 767.1153983 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 FAD 11.93385425 785.1577473 C00016 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N HMDB01248 PC(36:2) 4.102366662 785.5928219 0 LMGP01040060 RXVOSONMLRHQRN-UNGCUCNDSA-N 0 PS(36:2) 3.821459749 787.5367252 0 0 AGTPCXBHIGMTEU-NREGDSCDSA-N 0 PS(36:1) 3.800684717 789.5523008 0 0 AJFWREUFUPEYII-PAHWMLEVSA-N 0 Acetyl-CoA 12.46625417 809.1265659 C00024 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N HMDB01206 PC(38:4) 4.072424062 809.5935861 0 0 0 0 SM(d18:1/24:1(15Z)) 4.221065 812.678276 C00550 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O HMDB12107 ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol 3.845178884 834.2167581 C10225 LMPK12030009 VYURQCQMACPHRC-FXDUNFGRSA-N 0 [PI(36:0) 3.82920138 879.5833018 0 LMGP06010002 BNQXGMKDXNGGJW-ORROODQUSA-N 0 Nonanoyl-CoA 3.840106676 907.2348508 C01942 0 WLDUTYVSAGSKIV-YUXRTGJASA-N HMDB13028 452.3363664 7.666685974 452.3363664 #N/A #N/A #N/A #N/A 339.2522107 28.59289339 339.2522107 #N/A #N/A #N/A #N/A 452.3363596 5.081925985 452.3363596 #N/A #N/A #N/A #N/A 197.0900431 13.65605257 197.0900431 #N/A #N/A #N/A #N/A 121.0739188 15.44031128 121.0739188 #N/A #N/A #N/A #N/A 183.0661018 16.00781865 183.0661018 #N/A #N/A #N/A #N/A 339.2522964 4.533673991 339.2522964 #N/A #N/A #N/A #N/A 197.0900362 14.68361934 197.0900362 #N/A #N/A #N/A #N/A 337.3345352 4.128704 337.3345352 #N/A #N/A #N/A #N/A 339.2522514 14.88233931 339.2522514 #N/A #N/A #N/A #N/A 339.2522517 15.3083807 339.2522517 #N/A #N/A #N/A #N/A 678.5036423 4.362534658 678.5036423 #N/A #N/A #N/A #N/A 611.156482 3.880184643 611.156482 #N/A #N/A #N/A #N/A 339.2522435 18.90696688 339.2522435 #N/A #N/A #N/A #N/A 339.2522431 18.12438664 339.2522431 #N/A #N/A #N/A #N/A 336.1647094 17.48943607 336.1647094 #N/A #N/A #N/A #N/A 183.0661102 16.85172005 183.0661102 #N/A #N/A #N/A #N/A 339.2522428 13.37332076 339.2522428 #N/A #N/A #N/A #N/A 175.8680537 26.8209202 175.8680537 #N/A #N/A #N/A #N/A 143.9201851 26.65345329 143.9201851 #N/A #N/A #N/A #N/A 339.2523131 3.110885315 339.2523131 #N/A #N/A #N/A #N/A 339.2522525 21.37791325 339.2522525 #N/A #N/A #N/A #N/A 712.0595728 13.52213475 712.0595728 #N/A #N/A #N/A #N/A 361.209861 4.212989821 361.209861 #N/A #N/A #N/A #N/A 339.7538189 13.6507074 339.7538189 #N/A #N/A #N/A #N/A 339.7538366 14.44998873 339.7538366 #N/A #N/A #N/A #N/A 339.7537526 20.23302653 339.7537526 #N/A #N/A #N/A #N/A 211.0878485 11.22492664 211.0878485 #N/A #N/A #N/A #N/A 646.4515334 3.870907338 646.4515334 #N/A #N/A #N/A #N/A 678.503601 12.0258374 678.503601 #N/A #N/A #N/A #N/A 222.0562205 4.220538385 222.0562205 #N/A #N/A #N/A #N/A 463.118891 4.016942507 463.118891 #N/A #N/A #N/A #N/A 678.5035535 9.518314006 678.5035535 #N/A #N/A #N/A #N/A 678.5035722 0.246777701 678.5035722 #N/A #N/A #N/A #N/A 678.5036351 15.01515401 678.5036351 #N/A #N/A #N/A #N/A 453.339625 11.803776 453.339625 #N/A #N/A #N/A #N/A 453.339677 15.3250507 453.339677 #N/A #N/A #N/A #N/A 678.5036023 11.09828394 678.5036023 #N/A #N/A #N/A #N/A 103.0996697 18.09568066 103.0996697 #N/A #N/A #N/A #N/A 339.2523045 23.12895329 339.2523045 #N/A #N/A #N/A #N/A 175.0667011 5.050271683 175.0667011 #N/A #N/A #N/A #N/A 211.0878325 14.45375667 211.0878325 #N/A #N/A #N/A #N/A 453.3395818 9.570165243 453.3395818 #N/A #N/A #N/A #N/A 236.0909214 8.065053304 236.0909214 #N/A #N/A #N/A #N/A 678.5035854 10.2263807 678.5035854 #N/A #N/A #N/A #N/A 453.339639 13.28452665 453.339639 #N/A #N/A #N/A #N/A 453.3395844 10.42075602 453.3395844 #N/A #N/A #N/A #N/A N-Acetyl-D-fucosamine 12.2174146 205.094576 C15480 0 XOCCAGJZGBCJME-IANFNVNHSA-N 0 712.0595997 13.050605 712.0595997 #N/A #N/A #N/A #N/A 103.0997774 14.94690094 103.0997774 #N/A #N/A #N/A #N/A 103.0995559 14.49815872 103.0995559 #N/A #N/A #N/A #N/A 372.2260443 5.309241313 372.2260443 #N/A #N/A #N/A #N/A 355.8486415 26.59753369 355.8486415 #N/A #N/A #N/A #N/A 678.5037229 29.53954663 678.5037229 #N/A #N/A #N/A #N/A 147.0354135 7.715576306 147.0354135 #N/A #N/A #N/A #N/A 211.0878506 9.527405233 211.0878506 #N/A #N/A #N/A #N/A 583.0807499 16.2256491 583.0807499 #N/A #N/A #N/A #N/A 339.7538047 21.54952002 339.7538047 #N/A #N/A #N/A #N/A 678.5036569 31.49050659 678.5036569 #N/A #N/A #N/A #N/A 678.5036792 31.1175201 678.5036792 #N/A #N/A #N/A #N/A 110.1095375 5.026261597 110.1095375 #N/A #N/A #N/A #N/A 199.8867407 26.72852677 199.8867407 #N/A #N/A #N/A #N/A 453.3396281 21.22433333 453.3396281 #N/A #N/A #N/A #N/A 264.0954255 14.69078352 264.0954255 #N/A #N/A #N/A #N/A 678.503733 16.25107137 678.503733 #N/A #N/A #N/A #N/A 306.052304 18.09590268 306.052304 #N/A #N/A #N/A #N/A 339.7538439 21.96238647 339.7538439 #N/A #N/A #N/A #N/A 275.7206513 10.25771395 275.7206513 #N/A #N/A #N/A #N/A 218.019246 14.27744261 218.019246 #N/A #N/A #N/A #N/A 402.076868 16.02447419 402.076868 #N/A #N/A #N/A #N/A 678.5037174 17.59029338 678.5037174 #N/A #N/A #N/A #N/A 678.5036771 18.55346004 678.5036771 #N/A #N/A #N/A #N/A 378.2308202 3.792864665 378.2308202 #N/A #N/A #N/A #N/A 711.0713922 16.96884268 711.0713922 #N/A #N/A #N/A #N/A 189.0823753 4.864915009 189.0823753 #N/A #N/A #N/A #N/A 175.0303701 5.387991664 175.0303701 #N/A #N/A #N/A #N/A 330.0287313 16.12819985 330.0287313 #N/A #N/A #N/A #N/A 293.1475746 9.838773473 293.1475746 #N/A #N/A #N/A #N/A 372.2261077 10.18650798 372.2261077 #N/A #N/A #N/A #N/A 339.7539147 22.9380734 339.7539147 #N/A #N/A #N/A #N/A 678.5036804 20.99454663 678.5036804 #N/A #N/A #N/A #N/A 143.9748914 28.94831315 143.9748914 #N/A #N/A #N/A #N/A 348.1103927 13.40359158 348.1103927 #N/A #N/A #N/A #N/A 127.9461868 28.77362687 127.9461868 #N/A #N/A #N/A #N/A METABOLITES_END #END