#METABOLOMICS WORKBENCH petersoa2012_20210513_173908_mwtab.txt DATATRACK_ID:2640 STUDY_ID:ST001788 ANALYSIS_ID:AN002899 PROJECT_ID:000000 VERSION 1 CREATED_ON May 14, 2021, 10:17 am #PROJECT 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: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 PR:PROJECT_TITLE β-Adrenergic regulation of metabolism in macrophages PR:LAST_NAME Peterson #STUDY ST:STUDY_TITLE β-Adrenergic regulation of metabolism in macrophages (part-IV) 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_labcontrol_1 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_1 SUBJECT_SAMPLE_FACTORS - CP_labcontrol_2 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_2 SUBJECT_SAMPLE_FACTORS - CP_labcontrol_3 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_3 SUBJECT_SAMPLE_FACTORS - CP_labcontrol_4 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_4 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_1 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_1 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_2 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_2 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_3 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_3 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_4 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_4 SUBJECT_SAMPLE_FACTORS - M_labcontrol_1 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_1 SUBJECT_SAMPLE_FACTORS - M_labcontrol_2 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_2 SUBJECT_SAMPLE_FACTORS - M_labcontrol_3 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_3 SUBJECT_SAMPLE_FACTORS - M_labcontrol_4 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_4 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_1 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_1 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_2 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_2 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_3 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_3 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_4 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_4 #COLLECTION CO:COLLECTION_SUMMARY 500 μL of culture medium was collected and centrifuged for 5 minutes at 200 x g CO:COLLECTION_SUMMARY at 4°C. 20 μL of the supernatant is transferred to a new Eppendorf tube where CO:COLLECTION_SUMMARY 180 μL of 50:50, methanol: acetonitrile (ACN) containing 1 μM internal CO:COLLECTION_SUMMARY standards (CHAPS, CAPS, PIPES and TRIS) is added. The samples are placed on a CO:COLLECTION_SUMMARY shaker for 30 minutes. Samples were then vortexed for 30 seconds before CO:COLLECTION_SUMMARY centrifuging at 20,000 x g for 10 minutes at 4°C. 160 μL of supernatant was CO:COLLECTION_SUMMARY transferred to a plastic LC-MS vial and stored at -80°C until LC-MS analysis. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY Differentiated macrophage-like cells (9.9x106) were seeded onto TR:TREATMENT_SUMMARY fibronectin-coated glass dishes. After 24 hours in culture, cells were treated TR:TREATMENT_SUMMARY with 1 µM isoprenaline (or vehicle) for 20 hours and 11 mM U-13C6-D-Glucose TR:TREATMENT_SUMMARY labelled medium was spiked in for the final 4 hours (to give a final ratio of TR:TREATMENT_SUMMARY 50:50 of U-13C and U-12C D-glucose). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 500 μL of culture medium was collected and centrifuged for 5 minutes at 200 x g SP:SAMPLEPREP_SUMMARY at 4°C. 20 μL of the supernatant is transferred to a new Eppendorf tube where SP:SAMPLEPREP_SUMMARY 180 μL of 50:50, methanol: acetonitrile (ACN) containing 1 μM internal SP:SAMPLEPREP_SUMMARY standards (CHAPS, CAPS, PIPES and TRIS) is added. The samples are placed on a SP:SAMPLEPREP_SUMMARY shaker for 30 minutes. Samples were then vortexed for 30 seconds before SP:SAMPLEPREP_SUMMARY centrifuging at 20,000 x g for 10 minutes at 4°C. 160 μL of supernatant was SP:SAMPLEPREP_SUMMARY transferred to a plastic LC-MS vial and stored 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_labcontrol_1 CP_labcontrol_2 CP_labcontrol_3 CP_labcontrol_4 CP_labisoprenaline_1 CP_labisoprenaline_2 CP_labisoprenaline_3 CP_labisoprenaline_4 M_labcontrol_1 M_labcontrol_2 M_labcontrol_3 M_labcontrol_4 M_labisoprenaline_1 M_labisoprenaline_2 M_labisoprenaline_3 M_labisoprenaline_4 Factors treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr DL-Methionine sulfone 0 67212 0 0 126525 0 89264 0 161580 162435 159978 203700 187270 85707 33010 27465 N5-(L-1-Carboxyethyl)-L-ornithine 62232 453383 170788 83950 624143 260100 652614 142884 0 0 0 0 0 0 0 0 Diisopropyl phosphate 0 104113 0 100786 160037 115634 0 143675 104740 73478 109766 94939 98806 38877 60413 83112 N-succinyl-L-citrulline 4797191 8972553 632612 4200617 9677119 8554628 8438190 7753704 0 0 0 0 0 0 0 0 (3R)-hydroxy-N-acetyl-(L)-arginine 9222521 14362802 9224259 8125667 20764274 23081744 17207450 11949196 0 0 0 0 0 0 0 0 Cycasin 101720 0 163077 69479 95057 241337 114171 140033 841216 784243 704081 793140 890300 422672 517431 512949 Bendiocarb 300180 321547 335077 388577 540222 693942 539102 436725 0 0 0 0 0 0 0 0 N-Undecanoylglycine 1239103 2261300 1663381 1554919 3940236 1790357 2970739 2850343 464383 517583 618384 541874 393000 247856 550640 1281428 Diisononyl phthalate 262515 261402 304060 173424 325321 236009 171934 844092 289776 890200 2454833 295150 312587 181195 248070 348609 N-Glycolyl-D-glucosamine 19443 79844 0 0 109479 0 23552 20762 0 0 0 0 47937 0 0 0 N-Acetylmuramate 0 31819 0 0 0 0 48881 0 118601 280457 302530 249908 348706 156457 0 0 trans-3-Octenedioic acid 0 261387 50492 0 209181 0 191491 68898 38871 41624 70843 48700 72105 58698 0 0 γ-glutamyl-S-t-propenylcysteine 381704 107210 301201 136039 358350 178239 687377 149954 0 0 0 0 0 0 0 0 Biotinsulfone 236797 216481 224700 157014 365127 201480 490925 174704 0 0 0 0 0 0 0 0 Ethyladipicacid 0 200425 97745 31184 200575 53622 168815 62503 33806 27364 42342 46666 57752 32748 24885 27226 3,3-Dimethylglutaricacid 2775415 1497998 1118725 2403443 3882416 3240565 2898880 1350839 8009 9820 0 6234 0 0 9122 6290 N-Acetyl-L-histidine 984396 696414 579758 464292 1134948 1233780 802903 667348 2737291 2538315 2751137 2614324 3032111 1922310 2816106 2671907 GDP-3,6-dideoxy-D-galactose 0 368584 100312 0 282256 0 323723 47629 0 0 0 0 0 0 0 0 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one 40563 0 26053 27476 38564 38821 25281 27999 175156 182476 173249 169033 201428 81761 179388 147903 dehydrolysine 87968 62282 61691 75122 104946 97114 113237 80360 68302 113591 102794 96130 126865 80491 94274 89951 3-Amino-2-piperidone 0 105590 67095 74520 167683 45946 61404 64597 173649 144397 170178 159580 215058 71836 124264 141358 4-oxo-4-(3-pyridyl)-butanoate 3795069 2543768 2556600 2849652 3814675 3549684 5213941 3263297 6481715 5829226 5893650 6290283 6462543 3909198 6977547 7543394 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 136929 88787 0 111053 185274 91084 99902 74840 352390 264991 237445 225589 356641 247991 242538 228575 4-Nitroaniline 181093 303921 155909 227316 608387 166183 179355 206146 124248 108722 87470 83126 94432 60052 105466 116697 3-Isopropylcatechol 594362 459259 549323 533451 639248 728967 795607 674024 27950 25831 27923 27175 27381 45985 26923 25302 3-Furoicacid 91901 478006 235854 139061 442739 208209 354479 247426 0 0 0 0 0 0 0 0 Ricinine 48854 60287 37777 41417 132957 71019 0 45689 70440 85651 77515 82139 121065 29952 79218 101969 3-(Pyrazol-1-yl)-L-alanine 1220270 1094518 1254511 930559 2006978 1383024 1435902 1128058 2347490 2881963 2279812 2383976 3857007 1457627 2487277 2356794 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate 909751 940533 836098 1007243 1290019 837779 1694796 1033208 116929 109273 104368 116564 97724 81645 106824 116811 Mycosporine 596017 823117 706865 555159 794470 840838 957080 897544 8876 8741 0 8861 9400 10443 9744 9421 1,2-Dihydroxymint lactone 1247993 1380998 1741336 1473787 1008515 1156311 3254422 2069480 14580 24814 12168 11675 13138 13026 13192 12170 Bicine 104024 117683 74886 68756 92318 144969 117476 100125 39026 45507 40320 33812 32588 33767 46295 36684 Diacetylmonoxime 149687 240896 145367 148285 241044 199770 226799 179718 36052 60348 404973 33946 231615 138849 231421 183760 2-Octenedioicacid 4760455 8935034 10044500 6132537 6701098 12770136 11984148 5407785 25009 25556 25233 22000 21475 25662 13994 21207 gamma-Undecalactone 0 103215 79789 85314 64158 78247 104114 81612 45943 37070 41070 35619 47271 40459 33159 59151 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one 388871 495591 432311 294040 394986 550714 426702 575629 12941 10159 13871 11751 8938 9865 12886 17503 N-(3-acetamidopropyl)-4-aminobutanal 298533 377925 563521 389556 485675 550002 617634 316917 11484 11995 11936 12003 30656 22394 32277 32270 Vanillacticacid 530207 1415645 1393466 841306 1063777 1424826 1779993 722405 0 0 0 0 0 0 0 0 N-Phenylacetamide 104480 107561 170108 115332 149023 131505 177907 122341 62442 22392 24356 32105 27234 17604 0 20780 Tyramine-O-sulfate 390149 190459 299684 245243 357160 349012 365784 240417 0 0 0 0 0 0 0 0 Furfural diethyl acetal 802791 729071 913375 885843 924047 791963 1049110 1113622 36452 28640 43476 33664 41004 67661 44604 36191 Ophthalmicacid 0 420188 86171 0 307363 0 282106 0 0 0 0 0 0 0 0 0 cis-4-Octenedioicacid 154077 323319 245471 170424 398544 162600 263950 197161 64311 57277 31891 57630 65665 33609 33076 27716 AMCC 3687848 1866434 3505049 2939966 3447104 3192031 3696133 3341261 0 0 0 0 0 0 0 0 3-Aminobenzenesulfonate 127940 59947 79837 81012 100382 96682 86886 113339 67490 26436 44919 29760 39579 45820 49622 36730 Piperidine 495074 996826 518242 372389 1275779 286988 710379 439370 0 0 0 0 25689 0 0 0 Succinyl proline 0 175045 89306 109270 179975 72170 172287 0 0 0 0 0 0 0 0 0 Methylripariochromene A 879634 718078 869376 596226 907411 786908 903568 875391 0 0 0 0 0 0 0 0 Ethyl 3-oxohexanoate 239681 223054 243362 178689 191187 258052 249761 289266 8520 9248 7463 7255 8855 10258 0 7958 2,3,5-Trihydroxytoluene 914951 974623 1022745 585337 821704 1203165 1302039 560327 0 0 0 15538 0 0 0 0 3-Butylidene-7-hydroxyphthalide 154865 125607 156017 343235 276718 142382 150192 289999 97795 26080 69716 36664 49140 32007 52751 48808 5-Nitro-2-furfuryl methyl ether 298884 296815 273856 314733 342634 356227 310314 289952 0 0 0 0 0 0 0 0 butyrylcholine 2321580 3913656 1434667 2172756 3161499 4925146 1251123 1434164 0 0 143114 543724 476469 157841 149997 594443 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 105612 496908 207641 88234 377143 0 345777 259950 0 0 0 0 0 0 0 0 Neuraminic acid 214716 690457 806990 246381 882289 157633 724220 372375 0 0 0 0 0 0 0 0 6-isobutyl-4-hydroxy-2-pyrone 1038405 822711 1039811 1125737 1188804 915608 943711 1338804 124532 194862 174768 120984 188566 153182 158650 201951 Ngamma-Monomethyl-L-arginine 56765 42977 56297 43547 60209 51521 58631 45375 101865 100520 98566 113074 116381 57578 112122 102867 D-Apiitol 121161 90906 94453 91685 114651 92262 106163 115929 26107 52605 48027 29260 34145 24987 51001 58733 Dolichodial 356528 447298 371194 313982 406282 401371 511770 284688 33789 34400 31241 26633 39913 32969 33616 33976 2-oxopenta-3,4-dienoate 683350 660990 580887 730425 741532 679808 617051 819677 0 0 0 0 0 0 0 0 5,6,7,8-Tetrahydro-2-naphthol 547117 487318 627010 379336 540327 503123 549765 599866 0 0 0 0 0 0 0 0 Suberylglycine 579261 980314 897699 675167 821500 1068224 896344 578402 11666 10850 10383 11302 10234 10318 9844 10303 5-Methyl-2-furaldehyde 886041 622094 751088 502633 732021 769042 698066 764995 52095 42633 52899 62807 47567 55489 69723 54908 Mesitylene 249966 197382 208406 212254 208320 216345 268997 236756 12372 10234 12214 11037 11916 12196 12012 11148 Hydroxyhexanoycarnitine 6132245 5868019 6393878 5331877 6121416 6581008 5672445 6989636 32598 0 0 0 0 0 0 18932 Integerrine 1204791 790727 875031 608183 830803 859154 1180491 846728 0 0 0 0 0 0 0 0 Apiole 408778 452024 374300 382262 434831 449441 443681 387846 521980 475339 524268 422277 558519 388273 456226 514427 Methyl cinnamate 494494 403501 524092 417231 445015 523590 519555 454533 116000 82991 80744 80753 86379 58546 81233 80959 4-Oxocyclohexanecarboxylate 2250130 2399850 1701993 2606281 2339857 2379655 1984655 2718157 64490 35447 60550 36481 33778 31787 52836 30885 N-Carboxyethyl-g-aminobutyricacid 122119 217122 227842 145659 270091 130676 227692 119634 29695 48247 32456 27712 41172 33075 0 0 Cumene 1459888 1221457 1490375 1167364 1258942 1358397 1466693 1505567 38075 35839 29765 61094 28976 21024 42907 53872 N-Acetyl-aspartyl-glutamate 3108521 9788635 4883846 1974966 9257604 998677 8171869 2209269 0 27550 0 32569 33997 0 0 0 2-oxosuberate 215483 384033 313290 187983 253108 400404 249214 246615 0 0 0 0 0 0 0 0 Vinylacetylglycine 51956 70276 77235 78816 103538 112616 91390 105800 12459 12023 12608 12857 11685 14148 15494 16334 Umbelliferone 3222592 3046103 3144519 2560139 2828599 3302349 3766596 2568854 0 0 0 0 0 0 0 0 Glutarimide 368639 310973 237540 435326 411490 475477 281035 236285 26272 24376 24529 22629 25708 24761 31128 30129 Arecoline 142292 155183 134076 131634 152414 139679 163166 156477 285880 335172 319558 374827 327028 168381 388956 404595 3-Methylglutarylcarnitine 1034154 1224225 1149526 1235392 1147997 1083826 1143264 1445731 22043 11102 0 9389 8868 11058 12649 12639 N-(3-hydroxybutanoyl)-L-homoserine 2712803 2997703 2749960 2939832 3432004 3060646 2182711 3160401 0 0 0 0 0 0 0 0 N,N-Dimethylaniline N-oxide 704636 198743 360528 188274 535857 289166 134669 547626 115129 111022 105916 108324 132352 76440 118394 113652 E-pyridine-3-aldoxime 4046345 2063271 3481223 3292199 3896275 2717628 3688908 3060315 275787 239549 232318 272153 411815 53837 297684 329267 (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 1770154 1736697 2102961 1999039 1717837 1806777 1877518 2487561 69945 51441 52804 49306 63875 62764 58192 59496 N-Heptanoylglycine 1775884 1542957 1842308 1589456 1844080 1678121 1569983 1873125 718365 810398 737947 862427 859519 197757 819018 949238 7-Methylguanine 363283 254797 388614 201312 391139 161853 451191 237084 0 0 0 0 0 0 0 0 Furfural 119174 711419 293579 121104 595869 126124 430358 126188 73812 137175 114193 93486 176359 23863 0 0 Diethyl 2-methyl-3-oxosuccinate 968485 1178691 1869491 759803 936804 1849565 2036460 862465 10408 15086 12155 14429 11623 13458 14723 14699 Linamarin 898436 1016402 1258646 1145740 963041 994942 850838 1616317 0 0 0 0 10392 0 0 9389 Ne,Ne dimethyllysine 294636 267003 289098 236904 355779 235798 255465 266867 332458 337840 314609 361919 314272 135377 299075 297168 10-oxogeranial 2943266 1954127 2523832 1690506 2265196 2280542 2446431 2332048 175304 189204 199972 188093 222084 56641 242383 172318 Isonicotineamide 2264176 4019148 2214128 1878177 3805311 1676548 3068142 2050006 85437 75584 134577 160152 156804 62362 97609 131063 alpha-Methylstyrene 641819 413910 621920 401458 432424 443766 647202 597034 2849852 2392839 2372369 2212754 3159088 3821250 5353953 4534951 Isovalerylglutamicacid 1013207 1281777 1153859 1137897 1206455 1054424 1113716 1297084 28062 36407 17186 19115 29178 20461 30397 25754 Isovalerylcarnitine 166621 99978 118042 115475 180216 110142 85299 132958 184309 224005 256917 382005 254544 74002 264622 294867 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 996890 1351877 1362234 759914 1030905 1454141 1327451 733407 38422 30988 41291 38183 32933 39597 37470 34760 Hexylamine 728887 917705 588413 865955 794650 682612 824194 841849 0 0 0 0 0 0 0 0 Osajin 443175 148179 397056 322185 257744 335914 459855 272442 0 0 0 0 0 0 0 0 Mukaadial 1776332 1067213 1449375 1190904 1344773 1343482 1370814 1484228 47784 0 74857 51372 48313 0 29815 68354 histidine methyl ester 847107 622976 863805 603453 877772 728322 642728 720185 1285654 1283205 1247477 1213042 1410289 750503 1233456 1167789 2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one 1095035 1201370 1051296 1119685 1228204 1172713 914468 1196979 0 0 0 0 0 0 0 0 Methylglutarylcarnitine 1975430 2299661 2161879 2074990 2151479 2272232 1871556 2289097 45462 32687 32348 15106 37365 19373 27068 34223 N-hydroxy-N-isopropyloxamate 1136779 1441930 1303471 1088881 1383518 1198681 1368171 1040265 0 0 0 0 0 0 23131 25781 Millettone 544389 372151 512722 482261 455529 475945 492197 491421 0 0 0 0 0 0 0 0 Tributyrin 1553859 1369640 1534072 1251607 1437286 1432310 1363358 1475501 0 0 0 0 0 0 0 0 N-Acetyllactosamine 0 317701 143298 0 249195 0 210076 0 0 0 0 0 0 0 0 0 N-Nonanoylglycine 725229 767127 688612 704969 755988 675674 750390 761398 497933 462683 764401 703169 597126 247937 505941 632111 2,3-Dihydroxycyclopentaneundecanoic acid 183695 258892 204910 269934 255483 209329 164027 278042 209625 176924 139228 123004 233891 108608 110445 252316 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 6423202 6477018 6949807 6174332 6552992 6502718 6172600 6463766 72607 41294 41633 78186 97349 59416 0 90813 Cyclohex-2-enone 3169254 2033389 2836141 1824364 2267896 2512253 2647119 2286577 34712 31216 18704 21356 51678 27376 0 31229 Tiglylcarnitine 9013950 5073024 9066423 4038755 5659288 6877110 7256419 6929621 42020 0 0 0 23907 39360 58067 31059 Trimethylaminoacetone 1618615 1407429 1286066 1345783 1452819 1390031 1443812 1255676 1392203 1339733 1645032 1379175 1448097 1392410 1440493 1295343 Carpacin 610006 442902 415908 383958 480559 437059 478828 412051 22547 0 0 0 0 13848 0 0 Bis(2-ethylhexyl)phthalate 27781104 20736812 19435322 18576736 28039246 20360702 18235906 17563258 29242114 22851028 20471426 17814038 27719200 20132450 21668250 18514986 Flavanone 1535864 1098094 1066523 1008544 1440473 1115059 1037003 987423 1620648 924174 1127725 792441 1454984 1089190 1223343 1034566 N-Acetyl-D-quinovosamine 4535608 4642322 4480554 4563249 4662648 4555429 3708817 4791790 0 0 0 19970 0 21721 0 26101 homofuraneol 737964 621495 602323 712754 551921 573999 586846 883180 14197 13112 25398 21135 27165 24308 16425 27907 Octylamine 1209901 1191613 1132144 1112776 1149574 1154767 1050209 1150937 1117153 1087141 1173816 1131945 1150318 1168996 1199263 1197307 S-(3-Methylbutanoyl)-dihydrolipoamide 1328675 1346539 1164612 1445814 1310177 1424364 1055974 1330034 0 0 0 0 0 0 0 0 2-Methylbutyroylcarnitine 5002612 4003814 4848401 3818846 3997971 4385067 4111983 4624038 61541 136219 148596 110244 143190 105017 166146 156173 Chelilutine 795210 6225811 1807814 1137767 4281963 1131517 2487999 1741907 0 0 0 0 0 0 0 0 Picolinamide 59455336 39072828 48933348 44798468 54986116 42094412 47982468 40673132 94350248 93208688 89108960 97089144 110239856 54380364 92420376 81252616 methylphoracetophenone 211222 209990 199908 193141 205534 193138 195218 192202 212562 198417 193940 206723 214653 184115 195911 196651 (Ac)2-L-Lys-D-Ala 216230 285991 273013 195871 296032 162511 219906 258662 0 0 0 0 0 0 0 0 U 0521 446809 471146 635592 597460 413592 505853 415943 739991 11629 10499 8797 7709 11562 9643 10121 9769 N,N-Dimethylaniline 646892 430196 441392 419547 462714 476390 372771 553737 195234 149898 164017 161483 173863 136430 177402 163359 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 450243 558250 407869 481228 697580 307246 501783 318201 0 0 0 0 0 0 0 0 L-lactide 279900 186643 249784 236636 177454 243900 221163 272616 44268 45507 51755 47040 51123 43729 50264 57026 Pendimethalin 1171715 1165229 1625364 970501 1052435 1259828 1057921 1350944 252391 86766 0 0 45822 74216 109313 90689 Heterodendrin 2370764 2442628 2317709 2446386 2284258 2407032 1981083 2492754 0 0 0 0 0 0 0 0 Eugenol methyl ether 2197398 1848178 1789121 1346128 1707994 1656524 1839232 1665952 454550 360584 345710 310332 370989 345551 334792 300789 S-8-methylthiooctylhydroximoyl-L-cysteine 420611 518224 483335 444984 455919 514537 371599 439233 0 0 0 0 0 0 0 0 Butenylcarnitine 2679614 2541942 2605485 2758166 2486798 2540812 2436878 2613616 104841 98910 116809 74655 92243 54511 107744 93983 N-Acetyl-D-glucosaminate 305016 297948 249918 176984 355126 157648 242917 222336 0 0 0 0 0 0 0 0 Isobutyryl-L-carnitine 3090018 1950162 3120752 1507687 2082123 2181388 2875948 2041568 40231 0 25617 0 28838 18873 0 23116 Hymenoxon 2641238 1436153 2167020 1259170 1563492 1816921 2166989 1571519 22100 39972 0 0 34207 0 0 18920 Hexanoylcarnitine 2463491 1943904 2226033 2193432 2216296 2112061 1740991 2257090 28484 31541 26674 0 26582 0 37927 29578 1,8-Diazacyclotetradecane-2,9-dione 29265360 30370822 28439312 30878526 29550580 27812494 26502676 28316672 40276124 37200132 35493828 33336914 39620168 34050792 37380000 38397148 5-Oxo-1,2-campholide 1529538 1742267 2207937 2127520 1423921 1648346 1694796 2405467 59400 56866 50910 56782 57973 51926 51325 49052 CHAPS 1583621 3390347 2546482 2652490 4008751 1888180 1944645 2573574 0 0 0 23603 0 79091 0 11634 Bicozamycin 207719 350943 259231 210317 319136 175300 217425 255364 0 0 0 0 0 0 0 0 Caproylcholine 270963 187466 265874 235685 279532 174706 197994 250459 95768 120589 105607 122832 121735 54967 122783 113960 N,N-dihydroxyisoleucine 2516134 2442081 2249002 1940983 2076995 2131366 1981798 2402812 27745 25332 23085 22654 0 0 22350 31454 Dopaminequinone 5052654 4769986 4288237 4311874 4674014 3840235 3993677 4775642 1323909 1420748 1392270 1356934 1727830 680138 1542427 1423420 N-(3-oxooctanoyl)-L-homoserine 10502188 9370511 9633244 9227575 9665274 9739387 8243195 9329588 0 0 0 0 0 0 0 48800 Dimethyl adipate 456306 399022 342046 467370 494960 305981 306008 443290 0 0 0 9269 9913 9392 0 11644 ubiquinol-1 2164587 1416283 1949528 1106669 1366649 1455131 1797930 1552264 33640 0 58216 0 70788 0 47754 0 NG,NG-Dimethyl-L-arginine 1207078 1026509 1104319 916841 1194738 970773 877832 908857 1647127 1524001 1239331 1350003 1608168 661225 1325164 1428260 1-methylguanosine 526830 263655 421247 372122 486700 241277 304270 436013 245118 215486 155206 186249 234244 75719 171111 171922 N(alpha)-t-Butoxycarbonyl-L-leucine 3590308 3352838 3085912 3296570 3067983 3215094 2904205 3146966 76831 59408 67690 48888 81854 27557 113660 124914 Methylacetoacetic acid 790158 476169 666241 433651 461856 635952 652377 674487 102957 106121 99524 117524 104610 134457 158816 168915 Cyclohexane-1,3-dione 1740993 1754550 1658391 1694952 1624098 1541780 1741208 1426892 38022 50968 38137 32969 44014 39867 35754 44263 N-α-L-histidine 1348117 918854 1175539 918400 1172424 742651 813070 1264389 0 27837 53701 48346 71480 0 67035 29932 2-O-Methylcytosine 110180 69366 113716 77535 97759 79565 78758 82631 135340 167178 133648 160629 149789 75550 125665 145568 methyl pyruvate 333818 349163 322582 256205 225706 278353 326996 347122 13177 17834 27155 20438 18737 22824 27088 32440 Benzyl 2-methyl-3-oxobutanoate 442474 368852 313272 347107 343801 290447 331433 378596 0 0 0 0 0 0 0 0 2,3-Diaminosalicylic acid 97834 78257 121220 114885 100017 97232 87611 87353 0 0 0 0 0 0 0 0 (-)-Camphor 269948 358342 453217 271072 234069 309794 385315 289247 44422 31244 23488 99401 62543 25862 39397 25132 L-isoleucyl-L-proline 944974 515394 812786 656169 817832 514947 542984 760991 155633 121320 134721 127536 147059 74435 145749 122049 8-Oxocoformycin 1493473 889543 1476755 1078427 1496040 722317 868342 1346165 417029 463599 287034 335468 421373 166397 280162 373515 Psicofuranin 761919 641192 632244 484630 777387 369877 441760 671970 608389 521494 403205 433508 590361 165448 404815 514406 3Hydroxycoumarin 705663 805089 751706 703266 590167 673920 927341 458155 0 0 0 0 0 0 0 0 Danielone 2025763 2028174 1767952 1519061 1714709 1743590 1269341 1798708 0 0 0 0 0 0 0 0 ZAPA 145634 0 106230 0 103522 0 120326 0 30796 68092 91790 96998 79344 28467 0 0 γ-glutamyl-L-alaninol 602649 332894 604685 542918 600611 424616 399148 424693 0 0 0 0 0 0 0 0 4-Hexyloxyphenol 2128789 990281 1553626 880513 1073474 1096487 1549673 1190780 67458 59317 58198 69062 75441 42341 79426 61214 N-Acetylvanilalanine 366865 179773 181538 207800 267400 157663 131932 264966 0 0 0 0 0 0 0 19404 2-acetamidoglucal 447501 442556 619050 370071 659524 185379 388944 401629 132096 143025 110642 133213 166424 63691 106897 106299 dihydrothymidine 290090 421233 228452 189968 371272 86228 346532 173027 0 0 0 0 0 0 0 0 N1,N8-diacetylspermidine 3948747 3229586 3203389 4469699 3398029 3015392 2605996 3745269 0 0 0 0 0 0 0 0 2-Hydroxyadenine 331543 152308 195280 148364 204098 131970 147303 225149 168635 191384 122402 139966 197006 60042 140234 199498 Riboflavin cyclic-4',5'-phosphate 154935 160124 205019 162314 212627 91396 139547 140088 0 0 0 0 0 0 0 0 N2-N2-Dimethylguanosine 499119 275306 412227 367905 425386 242847 278218 376576 265275 217803 233664 219381 269151 69099 218441 238019 Cerulenin 108353 125614 94079 105232 99168 90869 87206 90144 115127 105684 95101 97968 161950 74897 101879 121245 Methylenediurea 444012 350834 294822 276561 339605 227176 349215 238483 92904 89740 70075 93785 105424 73178 93246 86717 N-ethylsuccinimide 1888363 1476256 1923816 2180108 1165226 2634599 1412676 1075768 53403 55123 51138 60122 48221 45059 71842 48696 allopurinol 819300 576727 678834 489874 758224 338385 476587 568150 504164 522949 416246 509401 549166 165795 416688 494598 1-Methylhypoxanthine 1153661 647137 1046189 812431 1004851 462592 686346 901412 173875 179974 136735 130054 200708 24790 154373 195870 Heptanoylcholine 235973 183748 98067 114071 246641 98772 103017 78725 58185 64206 77208 74609 79749 45433 67939 96597 Alliin 3320922 584974 2477939 1412877 1805622 1479196 2046713 1117942 0 0 0 0 0 0 0 0 Bisnorbiotin 11640834 1092983 5925693 3655284 4565309 3183267 7701251 2870445 0 0 0 0 0 0 0 0 2-hydroxypurine 3393392 272665 1525380 1085500 595138 853891 3294421 397097 307294 213983 230633 246691 263136 130916 184559 260788 Homostachydrine 236769 109833 134484 170887 138994 143966 110596 139404 179107 152675 145214 170729 157849 85239 172708 147025 3,4-Dihydro-2H-Pyrrole-2-carboxylate 916093 584619 794123 846893 760596 543309 505479 739392 163064 199684 238175 368946 181898 134922 197883 129416 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 300404 250869 136530 230652 290639 126000 201340 125247 108548 72959 106090 78891 91652 68987 87197 71624 3-Methylguanine 877341 493402 433048 488717 553427 369685 356922 574162 705013 704199 557383 601512 794357 217998 601988 662852 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 2008775 1018631 2033362 732046 958557 1239181 1758024 1101795 22054 20890 25855 21450 22378 17500 24230 24776 N,N-dihydroxyvaline 91637 138220 33505 124695 43754 88304 77501 103136 0 0 0 0 0 0 0 56447 Herniarin 48464 94259 99656 114648 73373 83256 53288 76777 263866 194104 399665 342074 249699 174235 260943 317672 4-fluorotryptophan 1493581 362257 395262 823251 558559 976442 368562 544821 2041134 1919590 1638830 1921094 2149177 1245744 3792208 3445095 carbidopa 348666 195795 290157 267497 283804 178296 139780 270760 0 0 0 0 0 0 0 0 3-nitro-2-butanol 1293726 869685 1043002 944134 1035643 599241 686651 956234 81065 58407 37097 63688 113819 37715 57504 58567 N-Acetylglutamine 812738 714955 1024848 783673 901971 544171 530024 657702 98735 107960 196416 153522 127490 86139 190098 153649 3-Ketosphingosine 1148749 736815 677579 923773 825726 429082 710296 760350 544391 0 71420 0 112658 315736 58256 113020 Convicine 89482 80465 55028 52120 84553 28661 69024 33496 0 0 0 0 0 0 0 0 4-(Trimethylammonio)but-2-enoate 251988 181647 244554 309334 191403 198551 168884 208509 119468 102122 90112 98249 100512 61266 59344 74052 N4-Acetylcytidine 560824 331503 375409 282838 400901 181691 237972 379548 115466 100163 93261 93132 121022 51061 89267 94939 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 3522814 2111723 2832768 2934082 2544322 1622705 1764196 2829102 116101 145780 107188 116923 117109 71165 115857 94631 Methacholine 928060 507673 793830 827285 686435 491160 485277 639815 105381 95203 109059 121288 147831 66870 69913 142311 Ethylphosphate 310094 258290 368933 386023 313327 201870 198145 267535 0 0 0 0 0 0 0 0 Diethyl sulfide 369604 279554 342045 377049 287409 196327 237936 284309 0 0 0 0 0 0 0 0 2'-O-Methyladenosine 1268958 956828 842894 1140879 903031 643533 689520 856927 73090 131139 0 72359 149773 0 0 0 Boc-Asn 75424 400802 144452 261582 129720 223520 92506 201613 0 0 0 0 0 0 0 0 Heptanoylcarnitine 1727304 620915 714624 455235 459175 548041 1042479 525762 30864 39765 0 0 31157 0 0 32087 5-Hydroxytryptophol 232691 193162 254245 198632 172882 127111 146431 181348 0 0 0 0 0 0 0 0 DL-β-hydroxynorvaline 281462 139433 248707 295459 189763 172796 166295 152097 0 0 18698 0 24380 14082 0 0 5-Hydroxytryptophan 614014 475650 639879 441289 454571 318422 339882 389839 342269 326715 336100 337066 336129 201659 298725 279199 N-Acetylmethionine 5860163 4028841 5803938 5579723 4135758 2386571 2957752 4327779 217885 267500 0 0 0 64063 0 120209 (-)-erythro-(2R,3R)-dihydroxybutylamide 1598399 821907 1302029 1174426 804442 427433 753816 693142 22045 23663 32545 36023 28593 22165 19226 24910 Palmiticamide 0 133191 0 127765 133004 0 0 0 724992 669815 493613 460336 383841 321191 543439 706006 Allylisothiocyanate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Casein K 0 0 0 0 0 0 0 0 454163 694195 1567522 1233124 1003332 492934 1358068 961620 5-guanidino-3-methyl-2-oxo-pentanoate 0 0 0 0 0 0 0 0 798613 1236258 3353938 2521807 2197631 1281966 3553599 2094954 Aldicarb 0 0 0 0 0 0 0 0 121306 200452 272248 338778 284932 134346 452817 279402 3,5-dihydro-5-methylidene-4H-imidazol-4-one 0 0 0 0 0 0 0 0 61090 110522 219101 219399 204899 91332 334700 170639 Fasoracetam 0 0 0 0 0 0 0 0 112191 103460 106842 124222 136676 61760 110773 102555 Phenylethylmalonamide 0 0 0 0 0 0 0 0 115321 136359 341670 253085 199674 104808 377409 204293 Muramic acid 0 0 0 0 0 0 0 0 502705 1044107 2010504 1268209 1974383 666339 421522 217434 Miraxanthin-I 0 0 0 0 0 0 0 0 1120333 1388316 1502299 1065958 812328 545032 0 0 Militarinone A 0 0 0 0 0 0 0 0 2325588 682944 1128594 632957 1335564 1207543 1601905 1268507 gamma-L-Glutamyl-L-cysteine 142881 1088527 299804 0 1869326 311850 1302009 143678 0 0 0 0 0 0 0 0 Urocanate 223681 403529 246507 291616 1555643 401908 278454 395690 274428 306849 168058 185514 135166 129220 153662 171536 N6-Acetyl-N6-hydroxy-L-lysine 440828 834593 679546 513981 1605807 1615485 1479605 819041 0 0 0 0 0 0 0 0 N-Acetyl-L-citrulline 6517934 37105096 1116300 4777223 42824416 9530937 49292872 9051623 280209632 271689376 39151908 277849856 220833968 86569312 121833920 128667288 N-Acetylornithine 118252 423464 203070 0 548095 235813 488144 179848 807080 1155661 929530 963257 1431150 467764 382284 331758 N-Succinyl-LL-2,6-diaminoheptanedioate 1298459 327656 902903 288138 1409307 180965 3468643 258879 0 0 0 0 0 0 0 0 L-Tryptophan 1953767 4579851 4680410 2778641 8668271 3911394 7220511 3889105 5018144 8354696 8469647 8624350 10741984 5593227 5592086 4306280 L-Tyrosine 4024389 15525881 5949168 3922953 21531288 4949168 18128846 5077726 29490596 41114552 36184004 40798900 47895144 18773384 8719699 7541154 L-Serine 503089 799971 754684 500470 1510131 906717 1294424 580250 1987442 2618956 2296905 1828226 5854294 1379737 960489 702076 L-Asparagine 2782078 17590912 2521753 1734800 26638838 2113912 10240810 2055801 11270854 17709696 9680384 9909882 40127164 5483974 2519661 1916598 Phosphocreatine 1665686 8847356 2191501 1159546 15136496 850957 5350628 1628134 0 0 0 0 0 0 0 0 meso-2,6-Diaminoheptanedioate 37483 31009 43220 29203 67379 69608 53771 40834 163396 151472 147103 159848 168432 76319 182295 140169 L-Glutamine 75427168 206880848 83407264 51761188 297604704 92066872 219359936 68517120 411332960 467199392 406803072 378760480 682249600 295805984 114863208 113395928 L-Valine 10696514 18638758 14712695 8780541 34333340 12838983 25249052 12937315 40325652 36998388 46846236 39868176 50615280 25925424 24432472 21526492 L-1-Pyrroline-3-hydroxy-5-carboxylate 123180 522279 216118 126785 563576 173723 664848 185944 3332281 3362741 499912 3231483 2651991 1038965 1214880 1606879 L-Lysine 5750257 4613360 5501885 4031370 8905755 9000696 7535670 5517171 16574996 16718784 17960252 17956868 18974662 9635683 17948728 16544412 (S)-1-Pyrroline-5-carboxylate 884654 1114917 648150 1149282 903638 2890623 681606 1338389 563967 575098 603483 1191404 493699 1271676 516370 394394 5-Aminolevulinate 15906201 60800564 19974550 13469707 66845472 16432989 59506988 17644386 88100472 181440320 96786960 116357304 234530752 34761460 23735510 20564828 L-Alanine 1683324 3868401 2058340 1345942 5032060 1738272 4270445 1770709 17813392 29452062 19889106 18202220 44061588 10811397 5528675 5686998 Phenylacetic acid 154200 178120 200107 205799 198785 225701 306846 308770 13621 10840 21572 10951 10638 11894 13137 10593 L-Ornithine 2453880 1858722 2460997 2345649 3901472 3892175 2615490 2273540 5287989 6033315 5537194 6303253 5951739 3647934 4901526 4439485 Carnosine 99926 321717 0 0 327572 0 208142 49160 227645 286682 219700 207525 640958 99318 0 0 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 98931 197098 166774 76581 248215 170507 189217 139882 305282 309685 276243 342737 403367 153700 217143 202800 1H-Imidazole-4-ethanamine 136729 113647 105263 115917 155846 143654 225336 125815 132424 115181 97984 109099 149178 135834 143679 122064 L-Threonine 781888 2714894 875515 810286 2795296 872068 2392579 909814 7004026 15374262 8048265 8715879 29607192 3913717 2472966 2289180 Phenylpropanoate 208667 218648 207755 204092 234896 268592 312456 310238 0 9065 8452 9089 7966 9797 0 7597 L-Methionine 39386616 38741600 38857280 33686928 62573204 42885128 51201600 43704516 88460400 83925968 71652064 92298760 101818936 51503904 76180312 69701512 L-Cystine 179725 51773 89805 0 192858 0 182113 44285 21145728 30668636 14370868 15734153 33924724 4194645 4752458 4036999 3-(3,4-Dihydroxyphenyl)lactate 198088 363967 308866 262494 298036 470840 357719 270403 0 0 0 0 0 0 0 0 N(pi)-Methyl-L-histidine 2785575 1969483 2303780 1929695 3348629 2830356 2516886 2369351 4697475 4827032 4480452 4564942 4447680 2203277 4726850 4597464 3-(4-Hydroxyphenyl)pyruvate 139710 263306 273116 175282 249413 323832 317901 154549 0 0 0 0 0 0 0 0 L-Arginine 62100080 50665716 55285300 46952100 74865656 73565152 59779448 53583412 129635488 121036912 121527312 130383280 141732128 77594984 131688504 125464192 L-Histidine 9828667 13509343 7866447 8694470 15531358 12850054 11896786 8301341 40552820 52677152 36808188 38340132 79979776 29755318 33275216 31203200 3-Methoxy-4-hydroxyphenylethyleneglycol 3890788 6219032 8299408 4263300 5297970 8907263 9792976 3429555 0 9694 0 9499 0 0 0 6846 Indole 96115 109324 107673 105893 129573 111290 128383 133885 147385 124817 143498 141050 151745 94005 142457 184167 L-Phenylalanine 48347048 34309572 46263048 40552356 61983896 49072764 45861088 46170100 76102744 77612960 84114104 83033808 87473264 45576688 86594272 75751232 N-Carbamyl-L-glutamate 2845388 3516498 2722586 2742296 3994231 3446193 3411710 3236555 0 0 0 0 0 0 0 0 L-Leucine 101899728 75606512 95349800 84192912 125424264 101173456 98534264 97536136 169726176 161186128 169561984 170020016 184356272 93825952 173245680 152382048 L-2-Amino-6-oxoheptanedioate 14432668 17712644 14965610 14880787 20547374 17715268 17452824 16865014 0 0 0 0 0 0 0 31418 6-Acetamido-2-oxohexanoate 998980 2103934 1853913 1344772 1458067 2541021 2262742 1047794 11055 8644 9120 15559 11742 10370 13040 10403 N,N-Dimethylglycine 582133 816256 579557 521627 959987 594373 790846 523098 1112123 963119 1045643 906403 1089205 828659 615862 654750 L-Citrulline 531650 819931 542830 465637 1066848 499188 657686 463091 1426813 1487200 1159331 1297902 2262271 701821 753965 577648 Phosphonoacetaldehyde 1240604 2949949 1301038 949470 3534590 601599 1930303 1234242 0 29473 0 0 18003 0 0 0 L-Formylkynurenine 5853427 7571649 12547784 9212473 11088276 8781420 10842034 9148291 2933498 1817875 1752588 1934689 1475880 791505 1334756 1505840 Glutathione disulfide 8427688 30200524 12500267 6256802 25003828 6358067 26396088 6512610 0 0 0 0 0 0 0 0 3-Oxo-4-methylpentanoic acid 297786 355384 326432 338639 302007 440381 397657 328121 12151 7326 0 0 10062 8917 8621 8220 Tyramine 312569 186405 197724 151982 300529 275509 119570 247896 46412 42067 43499 38331 36825 57693 39169 44876 L-Kynurenine 6435404 6125231 8724719 6540203 8817660 6676989 6908336 7611013 11417432 6395274 7461970 7041752 6730431 2648542 4977008 5483030 Guanidinoacetate 410871 302520 444680 364210 483165 335046 395898 423153 277408 264187 206138 260797 387860 139012 286008 214500 Imidazole-4-acetate 167387 128164 240268 166889 200197 199203 163268 191597 115410 87182 219306 98687 117607 91745 115046 120816 Prenyl-L-cysteine 181292 90089 248656 108941 158330 148743 215328 149666 0 0 0 0 0 0 0 0 3-(2,3-Dihydroxyphenyl)propanoate 465028 513345 626655 502644 513891 646752 476080 604406 41126 42459 46452 31976 42548 40208 41681 43569 N6-Acetyl-L-lysine 259260 435221 274874 226393 505059 183693 308033 273572 282870 384543 247846 354199 306942 150897 185976 155892 gamma-Glutamyl-beta-aminopropiononitrile 2326922 1481899 1659303 1689638 2107814 2096462 1796965 1598890 6189967 6239449 5361334 6308842 6539839 2814854 7262872 6007757 3-Dehydroxycarnitine 184362 151233 149542 145508 203329 133466 151517 172272 336119 290108 261757 298665 330249 144724 277025 282994 2-Isopropylmaleate 127102 80304 98886 87358 124973 105971 88094 88399 135726 120303 111321 119723 136869 67618 115055 106543 (1-Ribosylimidazole)-4-acetate 274824 139643 305609 120227 280437 172157 184951 228465 65051 36657 96619 63996 116848 0 0 0 4-Hydroxyphenylacetylglycine 203421 160577 274378 200609 213087 167053 304878 177979 0 0 0 0 0 0 0 0 L-Pipecolate 112720 133987 157323 88311 179465 97752 120345 107503 140453 150010 134676 134291 149232 95678 86715 96769 Phenylethyl alcohol 5289979 3921232 4652763 3331682 4443254 4185380 4470064 4119296 97234 93245 53567 46944 85230 51807 53463 102863 S-(2-Methylbutanoyl)-dihydrolipoamide 2926264 3042584 2836683 2891481 3126575 3017012 2531497 3014408 0 0 0 0 0 0 0 0 6-Amino-2-oxohexanoate 363266 246381 271174 248893 327330 284167 236442 279138 452402 409685 443763 356848 449268 315999 416220 482404 N-Acetyl-D-glucosamine 250323 305626 370957 257507 388894 159219 363741 268746 118883 100377 105968 100990 123834 51467 69202 71672 4-Imidazolone-5-acetate 172211 335629 350447 132057 437275 0 253054 291187 0 0 0 0 0 0 0 0 N2-Acetyl-L-aminoadipate 524461 1116836 935079 626354 1097836 540680 994447 528782 50740 76545 59413 0 66028 0 0 0 Creatine 482493824 459756576 467205824 425410016 644357504 281260736 407635680 452826528 18695796 19700750 17441790 17884658 20099890 9351703 11998962 10797474 3,4-Dihydroxyphenylacetaldehyde 270410 445255 514278 276909 311525 416521 416290 309029 0 0 0 0 0 0 0 0 3-Methoxy-4-hydroxyphenylacetaldehyde 843788 676577 815959 679326 701813 779443 736471 679600 31012 0 0 0 0 0 0 0 Creatinine 12445708 7530991 10667885 9695456 11903046 9108237 7688930 10016736 15408631 14806168 14144871 15692632 16838310 6294607 15481218 14000116 3,4-Dihydroxymandelaldehyde 5215894 4982379 5323767 5643515 5217565 5341371 4413770 5199441 0 0 0 0 0 0 0 0 L-Aspartate 4-semialdehyde 194334 145361 175924 181798 179382 128382 199377 156766 127346 93093 117228 116451 134289 94964 152491 168835 Betaine 15552669 10346401 12649353 13519765 15572468 11030163 10493406 12407765 13639821 13394909 12796393 13773272 15613750 7433250 13358641 13936250 Homoarginine 95326 76921 84654 78104 91326 70439 73533 82102 101489 121404 89905 91204 125642 37882 81771 99729 Hypotaurine 418436 1152122 452940 385537 870745 284682 688676 436136 0 0 0 0 0 0 0 0 4-Hydroxyphenylethanol 2830568 2112294 2534331 1978814 2299769 2089160 2321361 2227784 108626 98526 82570 75311 79127 52180 102595 129533 cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol 7717021 7251613 6813681 5410761 6181815 6817091 5689367 6834589 0 0 17772 22573 0 0 0 19278 2,6-Dihydroxyphenylacetate 1273704 1299393 2291058 2090821 1513294 1549548 967115 2438287 0 0 0 0 0 0 0 0 gamma-Glutamyl-Se-methylselenocysteine 287285 213764 414111 276735 306032 244294 301655 251433 0 0 0 0 0 0 0 0 Methylimidazoleacetic acid 281825 184807 216133 247948 262567 198501 158348 228375 168137 158023 156605 155863 164201 132220 154824 121044 L-Methionine S-oxide 291536 1620229 1935076 335618 1607274 623149 1265062 300360 1753304 2880473 16198784 2237386 2891100 2441700 518289 515790 5-Aminopentanoate 1104733 1177252 2070417 1006813 1525332 1148354 1210984 949215 1101277 1032470 1057648 1057348 1257618 1046857 870781 809215 L-Proline 282479328 289109120 274432480 282577504 332945568 244698912 223735664 206969056 256402032 256238496 241501056 257012496 269961184 162690320 174976832 167003920 L-Cysteine 144192 38355 88654 69861 97327 64945 79558 60607 38948 30728 26746 44068 43121 29937 50668 39203 O-Acetyl-L-homoserine 712728512 230984816 588709248 466307200 459840672 365950048 545042688 389166240 115651 131788 251123 210252 201023 150454 243993 196308 Choline 578537 536252 508072 535933 530031 432111 1106746 483271 4532828 3472648 4531281 4529050 5252740 2267326 6031602 4114278 N-Formimino-L-glutamate 346836 500670 380277 334708 490497 184071 360596 316379 40612 31812 38363 291595 39701 131353 29568 28777 N6-Methyl-L-lysine 1341366 725728 1425625 1234787 1219730 846007 877305 1130109 330787 366244 349421 353519 348472 147782 281087 295566 1-Pyrroline-2-carboxylate 3977371 3675312 2700586 4478069 2931549 4566229 2376062 2634406 66051 58230 47644 64490 41147 52464 40288 47160 S-Adenosyl-L-methionine 20986960 16349930 15815716 12187566 19032540 8211255 13740219 13513511 87482 85613 33025 65224 107728 0 0 0 N6,N6,N6-Trimethyl-L-lysine 1956634 1148406 1572108 1216438 1597306 960248 949322 1360270 600672 607075 625493 650034 585558 286070 652316 553858 Pyridine-2,3-dicarboxylate 2030124 1507357 1611436 859473 1883445 622340 1301325 1153171 99836 45729 61130 52780 78040 0 0 0 delta1-Piperideine-2-carboxylate 21051440 20735180 15304294 25137506 16627210 24138994 11979628 14935020 82075 87700 86188 88273 101046 79362 81610 113187 2,3,4,5-Tetrahydrodipicolinate 252723 256022 189053 232690 224714 160089 147274 221109 0 0 0 0 0 0 0 0 S-Adenosyl-L-homocysteine 1268809 1166860 1319130 1043783 1301427 495545 972972 1094154 0 0 0 0 0 0 0 0 2-Oxo-4-hydroxy-5-aminovalerate 2286551 1323363 1775240 1860339 1986806 1019311 1092430 1632643 84000 40889 73512 88104 87941 33695 46735 92547 4-Trimethylammoniobutanoate 6395576 4064990 7238898 5751276 5859858 2859321 3747438 5618809 264826 324839 277742 302319 322573 142002 295266 315234 Cys-Gly 0 0 0 0 0 0 35972 0 0 0 0 0 0 0 0 0 N2-(D-1-Carboxyethyl)-L-arginine 1365093 969468 870667 906397 1051560 534367 624905 899018 369481 299794 312251 263191 299085 105262 142410 140642 Glutathione 712043 4636752 1278138 714900 4337297 391208 2336392 733251 21136 21447 52631 69088 128193 0 67442 73035 Pantothenate 77325704 35461796 55278564 55231820 49299180 34327752 38097504 45024324 8663784 8191296 8137602 8046906 8723209 5818254 7960533 7677112 L-Carnitine 22515736 14063100 20714024 23926882 16682717 12513633 12372097 18180954 1961043 2134763 2086153 2193214 2374529 1041482 2423138 2545712 4-Guanidinobutanoate 1467620 1254793 4432570 1247873 1797065 1720429 1296162 1247651 445300 538654 893489 581315 654128 297724 210671 233133 4-Aminobutanoate 732093 1464193 2056022 681863 1139831 914941 903925 522145 428782 434104 381187 430746 552066 355115 374679 438670 O-Acetylcarnitine 829346 451153 549138 502700 667086 444408 329616 645284 114397 124149 171218 0 0 28090 0 0 L-Glutamate 5-semialdehyde 8285667 4656593 6772139 7086511 5580722 3529805 3581385 5822768 470305 344377 368466 323141 352031 204279 474853 357590 N4-Acetylaminobutanal 146283 178660 245980 222737 204175 111316 110041 119256 234217 198446 249295 221106 262511 128573 233913 184155 4-Imidazolone-5-propanoate 6364082 2572980 5788543 5049791 4412216 4838174 6182129 4420866 0 4757 5402 5027 4926 0 4689 5268 N-Acetyl-L-glutamate 5-semialdehyde 37927156 40163244 25575888 49142788 29848620 48231900 20989950 28385278 20522 26404 65971 26133 26657 51363 30384 27169 5-Guanidino-2-oxopentanoate 1055252 891708 632767 658399 791866 331639 386253 550184 532702 678106 945950 933056 798616 333724 690363 461805 Methylimidazole acetaldehyde 266208 284454 527511 360024 152604 236374 0 336198 0 0 0 0 0 0 0 0 3-Hydroxyanthranilate 252408 106989 159243 130566 113120 50147 79633 75861 0 0 0 0 0 0 0 0 Phenylacetylglycine 0 0 0 0 0 0 0 0 741324 987647 961359 825043 836490 20666 955138 861370 Indolelactate 0 324817 0 0 0 0 0 0 312719 238109 255865 265573 294537 154935 229490 238444 5-Hydroxyindolepyruvate 0 0 0 0 0 0 0 0 558412 378282 534414 507479 331631 185349 454003 418015 Epothilone A 1839859 1419024 1523561 1337181 1505913 1519355 2064071 1517949 0 0 0 0 0 0 0 0 Oleandolide 620019 369214 542697 351890 551389 482477 500972 497410 0 0 0 0 0 0 0 0 Acetylpseudotropine 125021 158823 167498 154533 206324 261383 322154 129118 12111 10347 10581 19781 8725 25551 15601 11124 5-Hydroxyconiferaldehyde 303991 628986 688606 483324 552757 750705 747969 381522 0 6483 0 0 0 83417 0 0 tropine 617283 563459 574487 522265 689110 528645 646271 602006 636579 662261 585047 533713 684230 598441 539929 535490 Sinapyl alcohol 1568111 1117551 1309765 1099349 1314850 1367398 1426290 1234590 0 0 0 0 25380 0 0 0 6-endo-Hydroxycineole 134611 128729 136145 123030 137317 133316 126901 131381 34995 56465 40469 50101 49324 50251 34606 29052 Macarpine 120087 216412 141086 133510 181390 141930 114553 159929 0 0 0 0 0 0 0 0 Isopentenyl adenosine 1129088 955358 1092687 974692 1090616 1076994 876585 989465 0 0 0 0 0 0 0 0 Xanthoxin 1151325 714722 979972 588682 718065 650667 1041016 924702 183573 155739 128465 162823 202099 147252 143624 151659 3-Dimethylallyl-4-hydroxymandelic acid 729272 537306 636644 549965 614871 616160 445051 692533 0 0 0 0 0 0 0 0 Coniferyl alcohol 1194686 1128128 1018777 904670 993289 1022314 912560 1085775 30142 0 0 32133 0 0 0 43274 4-Hydroxycinnamyl aldehyde 126505 177066 138583 167219 120992 163331 138195 151003 0 0 0 0 0 0 0 0 1,3,5-trimethoxybenzene 8929149 8207051 8584093 7860945 7854498 8038718 7314239 8126456 345825 326766 342589 317667 307811 208374 403199 368219 Proclavaminic acid 460695 271427 626657 527010 479562 467276 331760 386751 0 0 0 0 0 0 0 0 Slaframine 143663 142182 126157 139686 115416 223302 146497 145963 142949 145429 155608 165358 152182 137581 151191 142338 (3S,5S)-carbapenam 731567 297202 496418 527241 303348 294076 225691 314577 68352 37103 51309 67953 62145 22416 49852 57572 3-Butynoate 0 190937 0 0 315795 0 207263 0 323465 401651 365311 455042 813784 172501 70990 0 3-Ethylmalate 0 437947 0 0 481539 0 481172 0 312970 476963 466533 347970 940227 210361 100173 0 Butanoic acid 101136 100660 106420 101593 137795 113797 188046 100333 11750 15254 10215 7106 10943 8940 9464 7677 1-4-beta-D-Glucan 0 153519 113367 93735 219321 137989 0 90713 85309 233180 178263 122302 102954 66667 50742 144249 CDP-ribitol 43441 112114 96035 84728 129110 29726 92935 96465 0 0 0 0 0 0 0 0 UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate 651868 1040231 1339287 1140591 1376268 922255 680887 1239344 0 0 0 0 0 0 0 0 Acetyl-CoA 578758 1412900 735862 685218 1305753 355419 1080133 568696 0 0 0 0 0 0 0 0 Thiamin diphosphate 140134 498703 243021 173925 436338 0 409678 147175 0 0 0 0 0 0 0 0 (R)-S-Lactoylglutathione 181332 393080 313724 299563 294923 289741 132468 240228 0 0 0 0 0 0 0 0 Orthophosphate 219125 955540 436461 244063 1075256 257657 698774 502396 0 0 0 0 0 0 0 0 NAD+ 20274946 75292808 26182430 17158762 74877544 12239633 54687512 21847486 0 0 0 0 0 0 0 0 NADP+ 5442597 2253641 3181607 2415846 2956885 1840290 4954603 2423369 0 0 0 0 0 0 0 0 NADPH 437547 2874329 1889176 1347238 2906188 763904 631134 1299923 0 0 0 0 0 0 0 0 Acetoacetate 493431 514555 441406 465058 682744 634671 530190 722097 0 0 0 0 0 0 0 0 CDP-choline 3218637 16322945 2653468 1193825 19080998 815109 8511410 2113815 0 0 0 0 0 0 0 0 Choline phosphate 890185600 1525591808 959180480 804424768 1791474688 673169536 1485243264 846962624 5397571 7202466 4670762 4663109 9423937 1927412 1182303 1234895 sn-glycero-3-Phosphocholine 286114336 698239872 313737216 201884656 736697472 150143296 476538464 282813312 3885465 5647484 3541382 3788845 8310694 1699358 1601523 1450671 Phosphodimethylethanolamine 3732401 21837450 4211284 3190556 22369112 2226532 17774966 3414328 0 0 0 0 0 0 0 0 4-8dimethylnonanoylcarnitine 465296 337748 336822 293726 310187 388616 205020 272367 92079 89441 0 0 41498 0 0 68303 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 0 0 0 0 121879 0 0 0 0 0 0 0 0 0 0 0 [FA amino(14:0)] 2-amino-tetradecanoic acid 0 0 0 0 101418 0 0 0 70082 0 201336 0 62439 32445 45267 111991 N-(11Z,14Z-eicosadienoyl)-ethanolamine 0 139916 223803 79887 344803 265310 0 74812 170130 974397 514797 1344746 295360 178863 296926 478571 FA (16:2) 0 219204 232329 207627 287081 243626 114934 258661 121832 0 0 0 122183 48187 0 102406 [FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid 277716 292969 277368 246287 340564 246766 500515 335715 172749 100736 102185 98580 107143 52429 110585 158487 FA (12:1) dodecenoic acid 105272 139062 111642 210481 269177 199189 89199 170248 242793 149955 197424 158271 290929 146467 234176 262893 N-(11Z-eicosaenoyl)-ethanolamine 0 238319 160059 74143 310069 274455 0 0 158843 1084748 550740 1338056 256036 213646 405958 462769 [FA (18:1)] 9Z-octadecenamide 175013 741547 336583 705819 928467 643720 241303 519870 4083094 1776901 2321282 1717020 2910498 1725098 2751590 3133145 FA oxo(8:0) oxo-octanoic acid 434100 473363 471646 378716 470123 530801 445308 583070 72412 107097 48051 57787 95939 25721 59673 126995 FA (12:1) Decenedioic acid 939786 1298290 1429853 987826 1244816 1697334 1448966 877011 31022 32089 28682 19801 32684 28829 29604 25747 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 229377 453095 350822 362890 359690 383619 409581 420157 0 0 0 0 0 0 0 0 [FA oxo(8:1)] 5-oxo-7-octenoic acid 334196 645020 500522 510752 538626 412788 596159 663190 31581 98327 60436 147993 33938 33818 37545 56973 Dodecanedioic acid 115222 107399 100379 105457 96673 112146 124509 162886 100885 86046 73226 81463 92011 41922 78065 88855 9S,15S-dihydroxy-11R,18-diacetoxy-5Z,13E-prostadienoic acid 570026 408764 668403 411424 557200 496758 720839 487930 0 0 0 0 0 0 0 0 Linoleamide 2247795 1296321 2215640 768046 1640237 1270224 2778335 1465273 2277410 990600 1201350 941982 1233715 817678 1185848 1319910 [FA hydroxy(10:0)] N-(3S-hydroxydecanoyl)-L-serine 5679916 4332695 3786204 3616341 4865635 4756160 4214744 4642601 37848 59600 65472 44340 51580 13248 60982 54967 3,6-Nonadienal 1285243 779002 1048952 610435 873940 854166 1032807 1029277 38984 42403 36431 45064 84250 31973 57212 69484 9-Oxononanoic acid 161191 193492 247656 211948 210997 180741 175290 256803 33906 21317 15307 22951 27458 26746 23405 23560 decanamide 251556 368915 369326 403899 496288 225858 375255 294110 231136 217904 201834 243521 229739 220225 208222 240309 (-)-Jasmonic acid 4421945 2897214 3828604 2676805 3237781 3727566 3426978 3390045 87808 67884 59292 63399 94001 62737 64629 108191 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 521144 766715 899835 592888 452783 928418 907979 479549 23744 21801 20624 15690 17227 33368 19420 16626 [FA (7:2)] 2,4-heptadienal 838381 553004 510862 388918 543938 560641 566421 589381 144668 98092 141458 114880 163555 60441 151557 110607 Dinor-PGE2 2000128 764617 1302272 855033 1017618 974986 1841569 992671 0 0 0 0 0 0 0 0 FA dioxo(10:0) 1168672 1108350 652048 1076624 1112356 1058940 701301 1331043 46444 46290 56682 66367 49005 21981 53189 60132 FA (8:2) 2383510 1865669 1893307 1786685 1943021 1912601 1862634 2010593 111669 132720 91958 159414 156165 85647 141009 153662 3-acetyl-3-methyldihydrofuran-2(3H)-one 956038 802697 815857 807143 906841 865640 678466 838452 81611 85602 80831 116952 95212 48932 89217 110493 FA methyl(5:1) 740486 714257 805992 699763 748633 565415 679042 832460 26065 25207 15749 24341 25631 25921 15383 25562 FA methyl(6:1) 957450 2255270 2672355 1676460 1394311 3044711 3086669 1286817 11773 12151 14179 13746 12077 12610 12902 14322 [FA oxo(5:1/5:0)] (1S,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid 141557 119492 117149 184475 139995 126575 154936 113444 160401 151776 152729 166237 160494 123485 168999 185182 FA (6:1) 3260651 2516595 2842076 2403435 2489981 2633200 2680295 2635043 38494 50146 51234 38876 48331 37258 52481 34239 [FA methoxy,hydroxy(18:2)] octadecadienoic acid 480136 413004 461107 292207 397950 452343 367577 331239 0 0 0 0 0 0 0 0 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 812166 894973 949372 877722 839132 797538 767527 918683 48423 77993 59432 44811 79445 48495 62220 50323 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 1882532 1073918 1549474 855439 929746 1459689 1770102 1265060 0 0 0 0 0 0 0 0 Suberic acid 56893 66835 64134 56286 65895 56193 71442 67209 42447 38826 38424 44687 40962 37464 41216 41437 [FA (7:1)] 3-heptynoic acid 1719435 1915669 1741459 1560157 1783047 1597844 1453058 1581766 32734 23802 27139 0 39250 21384 26071 69757 FA (9:2) nonadienoic acid 2342967 1320054 1746045 1097204 1582460 1402498 1584571 1421186 117795 131160 106082 121188 136734 88529 118763 150239 (+)-7-Isojasmonic acid 315325 259236 338188 320136 287238 205586 303140 319250 32529 30896 31758 33331 30417 43581 32483 29728 FA (9:1) nonynoic acid 201079 203221 256441 249034 180089 215109 165524 291429 19395 18113 17043 17539 20987 15935 17673 20047 N-Butyryl-L-homoserine lactone 256781 254138 447217 338320 249638 238582 248729 395861 70839 70435 76522 59431 62503 66439 54706 58441 O-Propanoylcarnitine 1459585 1589914 2699534 2444016 1727031 1880394 1247904 2713551 13414 10059 23382 18239 14405 18775 15435 21343 Octadecanamide 0 257271 114776 278195 255601 136676 0 110765 1066927 429055 318870 477882 400842 301851 551035 616723 4,8-Dimethyl-1,3E,7-nonatriene 189465 391762 284895 380671 263453 261536 174807 253524 0 0 0 0 0 0 0 0 [FA methyl,hydroxy,oxo(5:2/4:0)] methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate 1259151 1231411 1525348 1501193 905609 725854 751026 1444618 23031 12485 0 23668 11926 16596 27874 14303 O-Butanoylcarnitine 3793703 1904616 2667676 3046995 2099008 1423042 1573010 2010424 378105 339513 402638 405000 381138 194070 371886 350584 FA (8:0) octanoic acid 4176963 4470485 4171527 3995834 4505371 4185057 4273343 3994158 1531082 1782342 1563818 1717970 1562689 804259 1895995 1723795 FA (14:2) tetradecadienal 0 0 0 0 0 0 0 0 66451 0 0 0 0 0 0 0 Palmitoleamide 0 0 0 0 0 0 0 0 156043 172307 213002 204504 118412 58627 172439 202229 [PC] 2-valeryl-sn-glycero-3-phosphocholine 366695 342618 451262 374340 451633 324168 337850 388891 0 0 0 0 0 0 0 0 PC(2:0) 109288 157566 143405 106417 127454 128974 134725 95047 0 0 0 0 0 0 0 0 LysoPC(16:0) 4111937 5142498 3436402 3517682 3212434 4364499 2169756 4198410 74983 0 31150 40692 65017 23912 74515 76360 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 1361157 1860813 1190386 1426694 1101259 1455628 860632 1426104 0 0 0 0 0 0 0 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 1213005 984362 976282 998022 690775 916416 571465 896653 0 0 0 0 0 0 0 0 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 623424 559207 426553 379454 248393 364330 360842 461055 0 0 0 0 0 0 0 0 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 828052 365075 719126 653968 563193 379218 422308 474118 0 0 0 0 0 0 0 0 LysoPC(18:1) 2145715 1972004 1271286 975087 1010299 1150071 845873 1292621 0 0 0 0 0 0 0 0 LysoPC(16:1(9Z)) 3549698 2405589 2043436 1691723 1546898 1376420 1356231 1796363 0 0 0 0 0 0 0 0 PC(36:4) 1359039 0 0 0 0 0 809410 0 261635 161413 223637 299283 273376 133175 257255 310654 PC(36:2) 9008965 252978 1020816 663421 414289 405518 5159282 507466 523935 354396 370695 385087 469906 219347 424560 428694 PC(34:1) 15368493 392379 1881878 1021945 836189 724475 8664281 751643 1295795 1423306 1203847 1072656 1324848 660745 1307311 1528493 PC(38:4) 1229379 0 83232 0 0 0 675680 0 802658 809347 817993 659282 862210 396021 727043 835568 PC(32:1) 15256611 474632 1535179 703797 592643 479985 7396987 747473 145297 0 128490 0 106991 0 85491 139154 PC(34:2) 13024212 310336 1173788 620484 421400 299560 6164461 474808 178337 271826 141740 144686 169973 67073 156490 183905 PC(38:5) 1795424 0 183818 123266 0 0 819739 0 314201 411015 325311 349670 411555 182390 337207 422069 Ovalifolin 611727 222387 523889 323359 346245 530938 857727 352764 0 0 0 0 0 0 0 0 2-(2-Methoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one 134296 380758 278777 313742 234006 292618 243946 314931 0 0 0 0 0 0 0 0 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 0 0 0 0 0 0 0 0 91256 86389 88415 82206 51713 106607 72387 67440 Alatanin 2 0 21741 27346 0 0 0 0 0 11520 24366 12086 0 23243 15538 24863 21850 [PR] (+)-Bornane-2,5-dione 450673 511906 428950 454299 393078 429467 542516 317099 161328 95815 75056 71745 239239 188254 78432 79130 [PR] Iridotrial 7507466 6792518 7638588 6322677 6370803 7034860 5228761 6621279 193796 201856 232366 197464 196697 134984 178627 232358 Botrydial 2741943 1714294 1829295 1520980 1633503 1626619 2135817 1516423 52364 0 0 37710 51097 49122 34737 68925 [PR] 4-Oxomytiloxanthin 56801 39551 36087 32634 31665 41820 0 29905 0 0 0 0 0 0 0 0 [SP (3:0)] sphinga-4E,8E,10E-trienine 518449 336172 375450 331827 438679 224673 830937 281332 140207 0 62283 107032 75622 26685 92238 79878 [SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 145070 243085 268793 228856 301351 225845 100775 308407 177729 78004 189865 53942 85824 87632 127238 148160 [SP (14:0)] 1-deoxy-tetradecasphinganine 122865 121692 113469 102816 115644 119248 124905 116024 170221 195057 188900 192123 203227 98655 182671 209085 Dehydrophytosphingosine 464998 365844 326756 257965 334239 386211 215488 286284 277056 169489 143376 149653 148571 105747 230191 314706 [SP] Sphing-4-enine-1-phosphate 332422 509358 481980 516929 398304 374848 234615 476053 0 0 0 0 0 0 0 0 SM(d34:1) 11130645 3152387 2632622 1978623 1966862 2103449 8070079 2837730 979823 875496 1013949 896356 1002273 546523 1124874 906434 SM(d18:1/24:1(15Z)) 3444123 226354 705899 699270 432331 406150 2621828 493485 441902 498068 336235 485963 459149 327214 385331 397928 Anthenoside A 6590072 7020885 7040297 6991674 8009440 6911676 6544099 7227677 2785092 2885485 2928134 3920371 3395474 1940284 3806429 4087026 MOPS 0 138946 114085 63486 192083 108790 159598 107515 224421 217832 200387 173724 210615 180067 133273 133708 Phenolsulfonphthalein 2279176 2182754 2403114 1670573 4162417 5318997 3327726 1782603 3397065 3814014 4393671 4033518 3381238 5033478 4154336 3771442 CAPS 255868576 274719584 236468800 259121680 265518336 235934624 238606496 255908160 27445482 26932758 26238252 27692036 29427046 13330274 29164948 27208202 HEPES 5377220 3555802 420300 2282879 709849 1127545 6049164 2252946 1712455 141882 247202 182378 338485 499467 515063 1418117 N-Methylnicotinate 0 0 0 0 29710 0 34151 0 143646 126088 106009 116561 128934 62235 74183 74012 2-Methyleneglutarate 0 678875 0 0 675702 0 865289 0 386114 643055 763007 670418 1351724 310585 267933 129054 2,3-Dimethylmaleate 0 519602 104163 0 593973 0 562415 84382 989829 1936130 1125816 1384594 2364723 499133 302672 240377 2-(Acetamidomethylene)succinate 0 1070148 316713 108108 906597 87477 1070902 207555 0 0 0 0 0 0 0 0 Pantothenol 137088 250363 191795 166123 298656 210047 279584 188847 126900 102106 127667 120679 159143 136487 86119 113611 Riboflavin 162594 746450 512107 490633 709406 638925 212269 581137 1113296 1143763 1103474 1075008 1120583 597521 1167833 1053464 Pyridoxine 11646602 7284219 11009030 8175951 11372018 12410465 9040687 9045884 29339476 28893238 31321762 30777390 35897520 14368684 34977068 29569948 8-Amino-7-oxononanoate 10849536 11472697 10632492 11348483 12941451 10529463 9431813 11718633 2802784 3154058 3001463 2611105 3358336 1754133 2924573 3108653 Dihydro-4,4-dimethyl-2,3-Furandione 558413 468441 591356 480509 513691 532624 461241 522437 52449 22210 52822 28089 51190 78593 100133 72533 4-Pyridoxolactone 428444 439066 400734 365903 393320 389583 387789 449324 581883 464747 462703 604264 519384 475298 516582 489489 FAD 642046 1284612 1192935 686021 1416891 466217 1025597 690855 0 0 0 0 0 0 0 0 Pyridoxal 1174008 1363541 1246124 1252869 1310328 982570 651785 1496135 756050 595406 440215 471559 504967 198548 384658 531359 Dethiobiotin 166089 114142 116599 145813 117139 78638 125304 155608 22594 0 0 25759 0 22195 23545 27473 Biotin 661912 339088 473636 472259 447034 453527 347167 418626 548352 579050 537781 575971 537224 363358 581029 559438 6-oxo-1,4,5,6-tetrahydronicotinate 600342 604012 582275 690536 479879 769425 292018 504576 0 0 0 0 0 0 0 0 4-Pyridoxate 0 0 0 0 0 0 0 0 139545 154471 214673 176111 162226 74181 214938 165393 7,8-Dihydromethanopterin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hypoxanthine 0 30185 0 22314 46151 31788 0 0 307294 213983 230633 246691 263136 130916 184559 260788 CDP 246648 816324 523825 231406 960024 195714 949274 317093 0 0 0 0 0 0 0 0 CMP 294971 287270 258864 241554 418266 170664 264657 298316 0 0 0 0 0 0 0 0 AMP 537396 3551827 1974514 1800452 4170415 834998 901598 2215071 0 0 0 0 39040 0 0 0 3',5'-Cyclic AMP 457616 361976 474808 402441 573563 315267 338701 508348 0 0 0 0 0 0 0 0 Adenosine 11484964 23271832 34710892 34818172 44008800 18034512 7055475 30948944 81059 79330 99087 74989 97787 67461 84226 80573 5,6-Dihydrothymine 0 35111 23187 12502 30448 11173 51248 14883 187261 271762 42459 241419 195645 72421 141809 157130 nicotinamide riboside 258530 178711 224366 185368 210203 160704 173589 210052 16058 26614 0 18308 0 18885 20523 21405 Adenine 635159 742190 1386419 1500719 1317258 764756 336935 922105 33347 71661 30380 71535 33776 24202 65170 70132 Inosine 3497662 185522 1461658 827664 534835 679552 2929410 292167 0 0 0 0 0 0 0 0 Deoxycytidine 1048975 602015 550240 694759 721191 388517 345600 568506 0 0 0 0 0 0 0 0 3-Ureidopropionate 381312 417203 411487 301241 293929 141495 223674 163669 1816177 1498573 1757696 1459524 2131693 822922 1110092 1138361 gamma-L-Glutamyl-D-alanine 0 176074 176031 0 559646 0 721769 0 203146 626744 762191 352466 1461360 186776 0 0 Gamma-Glutamylglutamine 1039772 1600113 965633 357130 4373481 452210 3089430 366660 364734 547634 698170 349546 1892635 324601 0 0 L-gamma-glutamyl-L-isoleucine 2504903 1459957 2896342 1737912 2902370 2515141 2298846 2066456 3492892 3737552 5668318 3771108 4771919 2852986 4220892 4219823 Gammaglutamylornithine 0 91395 21905 0 32273 0 47825 0 0 0 0 0 0 0 0 0 L-Cysteinylglycinedisulfide 0 0 0 0 0 0 0 0 154764 273151 97565 120039 610171 77779 0 0 Cys-His 0 0 0 0 138993 0 178515 0 0 0 0 0 0 0 0 0 Glu-Glu 680295 2997975 1153205 340750 6555234 243587 7785422 333531 38138 96833 38371 28650 157900 0 0 0 Glu-Met 208050 127414 155169 78666 368477 108778 395135 104321 184093 192223 266077 205132 281682 156038 63706 61379 Ile-Asn 124591 84200 60895 101495 138785 124188 137119 115429 357333 295195 0 348884 229823 86524 270939 403026 Phe-Asp 0 264958 136148 0 207855 0 185156 86954 227469 269655 238973 281838 238544 166798 0 0 Glu-Arg 1664721 419968 1053485 562871 1168322 1244154 1086278 668417 560545 939657 1078446 711551 2211559 351159 1204528 1131217 Ile-Ser 200792 134706 212103 170815 128570 137398 238316 189783 30360 32341 0 26610 18694 0 0 0 Ile-Ala 547892 283262 472639 481655 459319 362461 315797 392649 95412 94459 109694 133822 78937 37832 107594 74487 Ile-Val 108719 127274 153193 101187 114316 90480 99489 111857 0 27608 21582 27494 0 0 0 0 Aspartyl-L-proline 523424 475515 442814 270766 526042 211813 350788 362825 0 0 0 0 0 0 0 0 Leu-Pro 408276 244574 427406 386459 326994 203970 271158 429675 63472 0 45796 63173 0 29622 50691 0 Glycyl-leucine 295819 219004 286778 281254 243311 161592 198807 297729 80163 92082 69505 82769 85285 73573 78452 86529 Ile-Lys 854041 559026 1238915 758065 744958 632400 478740 871214 0 0 0 0 0 0 0 0 Val-Val 257452 171387 195118 186296 225112 84697 141876 192112 0 0 0 0 0 0 0 0 Glycylproline 276350 199419 219855 164209 278300 54839 179426 166412 70079 78622 31533 121186 87929 37088 0 0 Asp-Arg 87465 101379 92792 41044 69883 38245 58221 76282 0 0 0 0 0 0 0 0 Gly-Arg 173021 40658 180722 192322 47199 95194 47971 232820 45250 51548 47311 22815 22511 21892 21169 0 Phe-Gly 0 0 0 0 0 0 0 0 113074 113410 213777 195559 209966 101846 265968 219019 Asp-Leu-Met-Pro 0 0 0 0 1423498 880633 870337 977255 0 0 0 0 0 0 0 0 Asn-Lys-Phe-Asp 0 0 0 0 67380 0 48400 0 84766 147870 79780 104299 369541 33334 0 0 Asn-Leu-Asn-Tyr 0 47980 0 0 121360 124329 132144 0 427706 788802 353349 400352 848003 81064 74763 67027 Ala-Ala-Ala-Asp 493525 963416 0 0 1367734 284930 2156596 170649 826371 2206125 232123 1307124 3436289 302637 281905 122107 Asp-Cys-Cys-Ser 1037875 598902 1078864 348562 2397943 523583 4889670 297356 0 0 0 0 34284 0 0 0 Asp-Thr-Cys-Tyr 0 269938 0 0 177581 0 414037 0 1287007 716190 376428 655745 839492 728760 556965 648624 Cys-Cys-Pro-Ser 103818 231059 229800 121040 412479 116711 485165 156904 0 0 0 0 0 0 0 0 Ala-Thr-Ala-Ala 0 93709 0 0 0 0 150198 0 3102771 3344905 575617 3767749 2895957 1009519 212120 238509 Ala-Leu-Met-Ser 651048 523935 572510 507521 854958 768457 553010 543074 266592 320274 245266 292695 367711 74439 326724 238556 Ala-Lys-Trp-Val 95506 72353 68706 69650 111210 86423 65163 61842 110717 72434 79316 85485 77979 110067 81317 74893 Asn-Val-Asn-Ser 1772434 1883934 1602435 1757787 1888800 1906244 1624127 1909324 365355 333839 322125 306802 333177 162301 406077 294896 Ala-Ala-Ala-Ser 479665 1321852 833060 575803 1168017 475112 787993 744597 0 0 0 0 0 0 0 0 Asn-Met-Gln-Pro 1266025 2495683 3533336 3783339 4635596 1755112 920853 3291687 0 0 0 0 0 0 0 0 Ala-Cys-Ser-Ser 358891 386686 406957 419035 343461 262662 247237 229375 0 0 0 0 0 0 0 0 Asp-Met-Asp-Gly 8787850 2006591 7954006 4066459 3221400 1627109 2488680 3653245 0 0 0 0 0 0 0 0 Asn-Asn-Cys-Pro 0 0 0 0 0 0 0 0 201917 337474 390348 410430 348850 177575 355941 272782 Cys-Pro-Pro 0 0 0 0 74864 0 60595 0 0 329925 29425 0 636079 0 21645 0 Trp-Asp-Gly 18631 0 0 0 15478 64834 16533 23510 67976 118846 97806 118614 162877 54985 159807 143256 Ser-Ser-Tyr 228653 372685 311438 318679 546573 407097 451244 418374 0 0 0 0 0 0 0 0 Glu-Thr-Thr 48226 670071 138831 0 652204 0 542986 0 0 0 0 0 0 0 0 0 Ala-Gly-Pro 288066 250990 229926 233476 414097 336392 307604 252295 1644643 1445431 1307450 1380782 1519044 740738 1496464 1340641 Glu-Cys-Gly 735313 9796330 1560603 739506 9723567 513162 5618793 793503 59719 84721 89482 111920 455272 20506 83225 110410 Ala-Asp-Gly 294244 173624 242889 65313 339219 115776 285314 182316 22634 136532 28470 18565 320977 0 0 0 Glu-Ala-Asp 94549 1045493 772427 96704 1235150 30759 886780 161560 0 0 0 0 0 0 0 0 Thr-Cys-Tyr 238788 182876 223443 157292 264990 200607 215508 216849 0 0 0 0 0 0 0 0 Met-Met-Met 0 838839 0 0 380676 0 484208 0 0 0 0 0 0 0 0 0 Glu-Cys-Glu 434624 1221351 858063 754476 960682 761843 528278 878047 0 0 0 0 0 0 0 0 Met-Asp-Cys 143153 1424387 813187 255351 1058983 195595 792837 466014 0 0 0 0 0 0 0 0 Ile-Ile-Pro 371538 748684 608749 477888 805931 385230 461318 306911 628278 630194 524116 697113 673812 357744 272224 242996 Ala-Asn-Ser 231498 377864 1049042 469355 490546 217862 565084 615578 0 181757 0 0 197344 0 0 0 Glu-Met-Ser 3330670 2274888 3211643 2708254 3093033 1336315 2416914 2326877 0 0 0 0 0 0 0 0 Ala-Asp-Cys 1590670 2452935 1555239 1519887 2534752 915111 1026458 1428931 39613 29554 81311 87413 109028 18210 0 0 Glu-Ala-Glu 237311 162961 180146 175902 198011 93778 109413 166743 0 0 0 0 0 0 0 0 Glu-Glu-Met 407241 87546 218794 194012 169627 110537 248153 148946 0 0 0 0 0 0 0 0 Glu-Ala-Ser 900784 305919 542172 3482064 183938 2757711 240156 284528 0 0 0 29865 0 22192 0 0 Ala-Ala-Ala 0 0 0 0 0 0 0 0 196720 208309 0 221623 104037 0 68970 108785 epsilon-Caprolactam 282587 1003037 386493 282625 970843 609349 707411 775550 160547 178515 180404 165142 183428 135343 149841 145565 cis-1,2-Dihydro-3-ethylcatechol 567394 609078 595703 336534 587626 660133 586354 820455 29995 25090 29297 32148 35697 30472 37599 30480 2-Hydroxy-6-oxo-octa-2,4-dienoate 2916574 2077174 2559640 2504462 3394460 4552432 1459758 2435050 0 0 0 0 0 0 0 0 4-Aminobenzenesulfonate 296037 143748 211036 209724 282106 286490 275922 147413 0 0 0 0 0 0 0 0 4-Methylbenzyl alcohol 853891 828064 986828 875369 752902 639505 1208896 1149310 27755 25623 33583 26663 31026 29489 34263 35799 2-Hydroxycyclohexan-1-one 582907 708255 721704 453815 748633 689556 679042 469471 13948 9845 13371 12109 21223 14038 12698 11524 2-S-Glutathionyl acetate 3006407 32599854 17454394 5428054 27856786 4619867 18021550 10455352 0 0 0 0 0 0 0 0 1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate 12163973 14111370 12845167 11066023 14319312 12258650 11501201 13440991 0 0 0 0 0 101628 0 0 2,6-Dimethylaniline 238046 261250 252276 236849 224064 264411 216719 240138 353677 344343 323390 309132 336694 262890 331121 435953 2,4,6-Trihydroxytoluene 955860 896244 937840 867717 901505 844951 748990 965122 8454 10029 0 24097 0 0 25699 11284 Benzene-1,2,4-triol 390309 357303 322345 307835 300195 326158 295762 330930 0 0 0 0 0 0 0 0 Anthranilate 747846 717803 899730 304546 607124 317667 584804 451189 442854 93416 94550 135439 113823 101298 118182 230964 S-(Formylmethyl)glutathione 206085 2043815 382443 389710 1119583 200875 445570 424957 0 0 0 0 0 0 0 0 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate 3579194 2135236 2285564 2152451 1124440 1714229 974919 3457235 9630 9694 11261 10330 9052 6505 0 0 2-Hydroxy-6-oxoocta-2,4,7-trienoate 1184612 1041930 865518 885465 875605 340116 255358 1165563 0 0 0 0 0 0 0 0 n-Propyl gallate 1731369 1898421 1731859 1693687 1528137 1641540 1474934 1658733 0 0 0 0 0 0 0 0 Pirbuterol 763198 429553 507330 551657 615131 344305 380820 490613 60819 76507 69842 84600 79840 82865 66471 86560 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID DL-Methionine sulfone 11.79385653 181.040949 0 0 UCUNFLYVYCGDHP-UHFFFAOYSA-N 0 N5-(L-1-Carboxyethyl)-L-ornithine 12.87673981 204.11104 C04210 0 DEGCDQUOHKYOQM-WDSKDSINSA-N 0 Diisopropyl phosphate 4.105361596 182.0707611 C03113 0 WZPMZMCZAGFKOC-UHFFFAOYSA-N 0 N-succinyl-L-citrulline 8.056432161 275.111757 0 0 ZSZFGMMEPZVGMH-LURJTMIESA-L 0 (3R)-hydroxy-N-acetyl-(L)-arginine 12.65595785 232.1171146 0 0 YBWBVAVHEWQYMK-GDVGLLTNSA-N 0 Cycasin 11.49673071 252.0958485 C01418 0 YHLRMABUJXBLCK-LBCXAKKBSA-N 0 Bendiocarb 4.564782134 223.084323 C14433 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N 0 N-Undecanoylglycine 3.794691353 243.1834314 0 0 0 HMDB13286 Diisononyl phthalate 3.690050007 418.3084848 C15221 0 HBGGXOJOCNVPFY-UHFFFAOYSA-N 0 N-Glycolyl-D-glucosamine 18.87889994 237.0846771 C03146 0 KSWRTSFNOKOHBE-PNAXYBNRSA-N 0 N-Acetylmuramate 13.41083091 293.1112363 C02713 0 MNLRQHMNZILYPY-MKFCKLDKSA-N 0 trans-3-Octenedioic acid 13.18908643 172.0734849 0 0 0 HMDB13312 γ-glutamyl-S-t-propenylcysteine 11.56889742 290.0938979 0 0 0 0 Biotinsulfone 12.68248322 276.0782699 0 0 QPFQYMONYBAUCY-ZKWXMUAHSA-N HMDB04818 Ethyladipicacid 12.15747771 174.0892211 0 LMFA01170104 FANBESOFXBDQSH-UHFFFAOYSA-N HMDB02023 3,3-Dimethylglutaricacid 6.486600727 160.0735184 0 LMFA01170086 DUHQIGLHYXLKAE-UHFFFAOYSA-N HMDB02441 N-Acetyl-L-histidine 8.681725057 197.0801066 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 GDP-3,6-dideoxy-D-galactose 12.81792837 573.0871014 C05136 0 GRUFZTGABLSDFG-PHMHICHTSA-N 0 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one 7.785839114 272.0508406 C15077 0 KPWYLVJFIPLFCW-VAWYXSNFSA-N 0 dehydrolysine 27.47424702 144.0898379 0 0 0 0 3-Amino-2-piperidone 10.41681743 114.0793878 0 0 YCCMTCQQDULIFE-UHFFFAOYSA-N HMDB00323 4-oxo-4-(3-pyridyl)-butanoate 8.381990284 179.0582447 0 0 JGSUNMCABQUBOY-UHFFFAOYSA-M 0 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 4.383007695 218.040246 C06721 0 OOOXLVUNFHBSNL-PRHODGIISA-N 0 4-Nitroaniline 7.575339061 138.0429629 C02126 0 TYMLOMAKGOJONV-UHFFFAOYSA-N 0 3-Isopropylcatechol 5.946087348 152.0837346 C01014 0 XLZHGKDRKSKCAU-UHFFFAOYSA-N 0 3-Furoicacid 12.70654439 112.0160824 0 0 IHCCAYCGZOLTEU-UHFFFAOYSA-N HMDB00444 Ricinine 8.035095151 164.0585725 C01526 0 PETSAYFQSGAEQY-UHFFFAOYSA-N 0 3-(Pyrazol-1-yl)-L-alanine 15.74157297 155.0695529 C01162 0 PIGOPELHGLPKLL-YFKPBYRVSA-N 0 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate 7.147196013 182.0942667 C07159 0 UJJNLVMCZZZXFW-UHFFFAOYSA-N 0 Mycosporine 6.243427429 261.1213776 C10607 0 VVTDHOIRNPCGTH-NSHDSACASA-N 0 1,2-Dihydroxymint lactone 5.652130478 198.0893146 C09853 0 DIOYTQUSBRSEBD-KHQFGBGNSA-N 0 Bicine 10.99621221 163.0844263 0 0 FSVCELGFZIQNCK-UHFFFAOYSA-N HMDB11727 Diacetylmonoxime 8.036304954 101.0476933 C07509 0 FSEUPUDHEBLWJY-HWKANZROSA-N 0 2-Octenedioicacid 6.31940576 172.0735785 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 gamma-Undecalactone 4.128821798 184.1464001 C08571 LMFA07040030 PHXATPHONSXBIL-JTQLQIEISA-N 0 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one 6.142960739 210.0888475 C07350 0 VSDWHZGJGWMIRN-UHFFFAOYSA-N 0 N-(3-acetamidopropyl)-4-aminobutanal 6.12235179 186.1368249 0 0 0 0 Vanillacticacid 6.241918786 212.0685292 0 0 SVYIZYRTOYHQRE-UHFFFAOYSA-N HMDB00913 N-Phenylacetamide 9.509289505 135.0683973 C07565 0 FZERHIULMFGESH-UHFFFAOYSA-N HMDB01250 Tyramine-O-sulfate 7.249052726 217.0408838 0 0 DYDUXGMDSXJQFT-UHFFFAOYSA-N HMDB06409 Furfural diethyl acetal 6.20342644 170.094215 C14280 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N 0 Ophthalmicacid 13.37649988 289.1275729 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB05765 cis-4-Octenedioicacid 11.65997816 172.0735693 0 LMFA01170078 LQVYKEXVMZXOAH-UPHRSURJSA-N HMDB04982 AMCC 9.779787191 220.0517422 C11490 0 MXRPNYMMDLFYDL-YFKPBYRVSA-N 0 3-Aminobenzenesulfonate 5.182172471 173.0147192 C06334 0 ZAJAQTYSTDTMCU-UHFFFAOYSA-N 0 Piperidine 13.95386789 85.08927823 C01746 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N 0 Succinyl proline 13.25137865 215.0794438 C11711 0 NEBOPDYAXPDYHQ-LURJTMIESA-N 0 Methylripariochromene A 4.139826075 250.1206349 C09015 0 OZQYZUMHJKYJEK-UHFFFAOYSA-N 0 Ethyl 3-oxohexanoate 6.191374363 158.0940237 C02975 0 KQWWVLVLVYYYDT-UHFFFAOYSA-N 0 2,3,5-Trihydroxytoluene 6.764670868 140.0472969 C03338 0 GIGNQZIJYUEWTI-UHFFFAOYSA-N 0 3-Butylidene-7-hydroxyphthalide 3.799986313 204.0787367 C09921 0 XLFDJKJEYMKLJX-YFHOEESVSA-N 0 5-Nitro-2-furfuryl methyl ether 9.640392994 157.0375549 C14293 0 JXUMCVDPMJWGSI-UHFFFAOYSA-N 0 butyrylcholine 7.257689436 173.1415999 0 0 YRIBGSCJIMXMPJ-UHFFFAOYSA-N HMDB13223 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.94810138 321.0999148 C04544 0 HKBNQXMLSMKLJV-BQBZGAKWSA-N 0 Neuraminic acid 16.67698724 267.0954219 C06469 0 CERZMXAJYMMUDR-QBTAGHCHSA-N HMDB00830 6-isobutyl-4-hydroxy-2-pyrone 7.206282219 168.0786525 0 0 DFYHDDCNKMPXMX-UHFFFAOYSA-M 0 Ngamma-Monomethyl-L-arginine 24.23345812 188.1270647 C03884 0 NTNWOCRCBQPEKQ-YFKPBYRVSA-N 0 D-Apiitol 10.02059628 136.0735912 C01569 0 SDXWEZQDLHNYFR-BYPYZUCNSA-N 0 Dolichodial 6.355690809 166.0993721 C09777 LMPR0102070037 BORBLDJNKYHVJP-FXBDTBDDSA-N 0 2-oxopenta-3,4-dienoate 5.789447943 112.0159924 0 0 BHAKTUBFIPSXEW-UHFFFAOYSA-M 0 5,6,7,8-Tetrahydro-2-naphthol 4.128171873 148.0888035 C14309 0 UMKXSOXZAXIOPJ-UHFFFAOYSA-N 0 Suberylglycine 6.265220242 231.1107323 0 0 HXATVKDSYDWTCX-UHFFFAOYSA-N HMDB00953 5-Methyl-2-furaldehyde 4.055088269 110.0367967 C11115 0 OUDFNZMQXZILJD-UHFFFAOYSA-N 0 Mesitylene 5.890720096 120.0938732 C14508 0 AUHZEENZYGFFBQ-UHFFFAOYSA-N 0 Hydroxyhexanoycarnitine 4.133759642 275.1734856 0 0 0 HMDB13131 Integerrine 3.793342702 593.3013347 C10007 0 BDHCXPWIDHVEQN-LKTJRWEVSA-N 0 Apiole 4.098397678 222.0891919 C10429 0 QQRSPHJOOXUALR-UHFFFAOYSA-N 0 Methyl cinnamate 4.176666672 162.0679928 C06358 0 CCRCUPLGCSFEDV-BQYQJAHWSA-N 0 4-Oxocyclohexanecarboxylate 7.342626444 142.0630352 C03767 0 OWLXUYGCLDGHJJ-UHFFFAOYSA-N 0 N-Carboxyethyl-g-aminobutyricacid 13.37348657 175.0845202 0 0 SRGQUICKDUQCKO-UHFFFAOYSA-N HMDB02201 Cumene 4.135825865 120.0938425 C14396 0 RWGFKTVRMDUZSP-UHFFFAOYSA-N 0 N-Acetyl-aspartyl-glutamate 17.37494124 304.09086 C12270 0 OPVPGKGADVGKTG-UHFFFAOYSA-N HMDB01067 2-oxosuberate 6.240512498 188.0685482 C16589 0 HAGOOZVJLSSXGZ-UHFFFAOYSA-N 0 Vinylacetylglycine 9.281663162 143.0582944 0 0 MGICTTHNDAIMFI-UHFFFAOYSA-N HMDB00894 Umbelliferone 4.841710768 162.031702 C09315 0 ORHBXUUXSCNDEV-UHFFFAOYSA-N 0 Glutarimide 6.046999385 113.0476298 C07275 0 KNCYXPMJDCCGSJ-UHFFFAOYSA-N 0 Arecoline 7.873396547 155.0946439 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 3-Methylglutarylcarnitine 5.866507721 289.1527456 0 0 HFCPFJNSBPQJDP-UHFFFAOYSA-N HMDB00552 N-(3-hydroxybutanoyl)-L-homoserine 7.242586454 205.0950365 0 0 0 0 N,N-Dimethylaniline N-oxide 7.164674728 137.0840247 C01183 0 LKQUDAOAMBKKQW-UHFFFAOYSA-N HMDB01466 E-pyridine-3-aldoxime 5.857721228 122.0480014 0 0 YBKOPFQCLSPTPV-YVMONPNESA-N 0 (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 6.293515576 168.0786364 0 0 JJPKPKGALPXILL-FNORWQNLSA-M 0 N-Heptanoylglycine 4.923140217 187.1209176 0 0 0 HMDB13010 7-Methylguanine 12.28666538 165.065017 C02242 0 FZWGECJQACGGTI-UHFFFAOYSA-N HMDB00897 Furfural 13.64438701 96.02131428 C14279 0 HYBBIBNJHNGZAN-UHFFFAOYSA-N 0 Diethyl 2-methyl-3-oxosuccinate 8.69675649 202.084019 C04067 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N 0 Linamarin 6.177307411 247.1054787 C01594 0 QLTCHMYAEJEXBT-ZEBDFXRSSA-N 0 Ne,Ne dimethyllysine 20.88045163 174.1368115 C05545 0 0 HMDB13287 10-oxogeranial 4.335156943 166.0993715 C17622 0 GRHWFPUCRVCMRY-TXFIJWAUSA-N 0 Isonicotineamide 13.77074342 122.0478716 C02421 0 VFQXVTODMYMSMJ-UHFFFAOYSA-N 0 alpha-Methylstyrene 3.979933324 118.0784726 C14395 0 XYLMUPLGERFSHI-UHFFFAOYSA-N 0 Isovalerylglutamicacid 7.31556253 231.110718 0 0 HCVIJONZMYVLAW-ZETCQYMHSA-N HMDB00726 Isovalerylcarnitine 7.442187464 245.1626308 0 0 IGQBPDJNUXPEMT-UHFFFAOYSA-N HMDB00688 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 5.894570134 156.0786101 0 0 DBYQGTLFSQKPCA-UHFFFAOYSA-M 0 Hexylamine 15.08745746 101.1204756 C08306 0 BMVXCPBXGZKUPN-UHFFFAOYSA-N 0 Osajin 4.301112493 404.1615937 C10511 LMPK12050201 DCTLJGWMHPGCOS-UHFFFAOYSA-N 0 Mukaadial 4.219074636 266.151468 C09702 0 AMHCJQBKGMEAAJ-NZBPQXDJSA-N 0 histidine methyl ester 12.67887285 169.0851339 0 0 BXRMEWOQUXOLDH-LURJTMIESA-N 0 2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one 5.787343788 144.0422532 0 0 FUJVJJBVXLPRQJ-UHFFFAOYSA-N 0 Methylglutarylcarnitine 4.668865537 261.1213289 0 0 0 HMDB13133 N-hydroxy-N-isopropyloxamate 7.308493102 147.053093 0 0 QVIOSGUKMDGWNN-UHFFFAOYSA-M 0 Millettone 8.310135905 378.1097232 C10506 LMPK12060020 TXNSUHKZCOMFPN-MOPGFXCFSA-N 0 Tributyrin 4.14356459 302.1728931 C13870 0 UYXTWWCETRIEDR-UHFFFAOYSA-N 0 N-Acetyllactosamine 13.2624575 383.1426854 C00611 0 KFEUJDWYNGMDBV-LODBTCKLSA-N HMDB01542 N-Nonanoylglycine 6.120639091 215.1520628 0 0 0 HMDB13279 2,3-Dihydroxycyclopentaneundecanoic acid 4.047218393 286.2144675 C14987 0 NHWAOBNJSBDJAL-UHFFFAOYSA-N 0 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 4.818096246 184.0736172 C04535 0 OEUMAONYVQQDBW-LHOHZTISSA-N 0 Cyclohex-2-enone 4.083429483 96.05741309 C02395 0 FWFSEYBSWVRWGL-UHFFFAOYSA-N 0 Tiglylcarnitine 4.114237996 243.1469708 0 0 WURBQCVBQNMUQT-RMKNXTFCSA-N HMDB02366 Trimethylaminoacetone 27.52420682 115.0997065 0 0 LFWNPKYGVKNNAB-UHFFFAOYSA-N HMDB12296 Carpacin 4.412852746 192.0787915 C10435 0 OTRFVHWXENKCEG-ONEGZZNKSA-N 0 Bis(2-ethylhexyl)phthalate 7.051286754 390.2768593 C03690 0 BJQHLKABXJIVAM-UHFFFAOYSA-N 0 Flavanone 7.076758654 224.0837289 C00766 0 ZONYXWQDUYMKFB-UHFFFAOYSA-N 0 N-Acetyl-D-quinovosamine 8.268458345 205.0950899 C15481 0 XOCCAGJZGBCJME-ZQLGFOCFSA-N 0 homofuraneol 5.780009741 142.0630227 0 0 GWCRPYGYVRXVLI-UHFFFAOYSA-M 0 Octylamine 9.039037875 129.1517758 C01740 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N 0 S-(3-Methylbutanoyl)-dihydrolipoamide 4.885558287 291.1321459 C05119 0 KMUSXGCRMMQDBP-UHFFFAOYSA-N HMDB06867 2-Methylbutyroylcarnitine 4.357217249 245.1625951 0 0 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378 Chelilutine 11.38922307 377.1256349 C12229 0 LZJHNXHYKRKCDZ-UHFFFAOYSA-N 0 Picolinamide 7.262755734 122.0479984 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 methylphoracetophenone 27.31185632 182.0579085 0 0 XHTXXEBWFGEUAC-UHFFFAOYSA-M 0 (Ac)2-L-Lys-D-Ala 11.033595 301.1638758 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 U 0521 6.193894068 180.0786297 C15475 0 VDQLKIBLTMPAHI-UHFFFAOYSA-N 0 N,N-Dimethylaniline 4.589851204 121.0891461 C02846 0 JLTDJTHDQAWBAV-UHFFFAOYSA-N HMDB01020 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.46134612 272.0298905 0 0 0 0 L-lactide 5.153603484 144.0422475 0 0 JJTUDXZGHPGLLC-IMJSIDKUSA-N 0 Pendimethalin 4.066022237 281.1379279 C11019 0 CHIFOSRWCNZCFN-UHFFFAOYSA-N 0 Heterodendrin 4.217436263 261.1212336 C08332 0 CQWWASNOGSDPRL-MPVQUNCYSA-N 0 Eugenol methyl ether 4.098872989 178.0993436 C10454 0 ZYEMGPIYFIJGTP-UHFFFAOYSA-N 0 S-8-methylthiooctylhydroximoyl-L-cysteine 4.094462474 308.123024 0 0 0 0 Butenylcarnitine 4.672348286 229.1315592 0 0 0 HMDB13126 N-Acetyl-D-glucosaminate 15.96014882 237.0847244 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0 Isobutyryl-L-carnitine 4.110534648 231.1469494 0 0 LRCNOZRCYBNMEP-UHFFFAOYSA-N HMDB00736 Hymenoxon 4.162083326 282.1466033 C09482 0 PYINVOHSOZSEPB-DKGLCQEFSA-N 0 Hexanoylcarnitine 4.30623936 259.1781985 0 0 VVPRQWTYSNDTEA-UHFFFAOYSA-N HMDB00705 1,8-Diazacyclotetradecane-2,9-dione 4.842340737 226.16802 C04277 0 HERSSAVMHCMYSQ-UHFFFAOYSA-N 0 5-Oxo-1,2-campholide 5.704919556 182.0943101 C02952 LMPR0102120042 UDJVKSCOEHSXBZ-UHFFFAOYSA-N 0 CHAPS 7.106478025 614.3960594 C11321 0 UMCMPZBLKLEWAF-BCTGSCMUSA-N 0 Bicozamycin 11.0113282 302.1115337 C11259 0 WOUDXEYYJPOSNE-CJYLUKGNSA-N 0 Caproylcholine 7.486993841 201.1729959 0 0 0 HMDB13224 N,N-dihydroxyisoleucine 7.742434653 163.0844528 0 0 SCCQCCCXSLYFHJ-UHFFFAOYSA-M 0 Dopaminequinone 7.409685069 151.0633042 0 0 PQPXZWUZIOASKS-UHFFFAOYSA-O HMDB12219 N-(3-oxooctanoyl)-L-homoserine 4.230537709 259.1418823 0 0 0 0 Dimethyl adipate 5.751220805 174.089165 C14570 0 UDSFAEKRVUSQDD-UHFFFAOYSA-N 0 ubiquinol-1 4.073508756 252.1359175 0 0 0 0 NG,NG-Dimethyl-L-arginine 21.04939998 202.1430266 C03626 0 YDGMGEXADBMOMJ-LURJTMIESA-N HMDB01539 1-methylguanosine 9.51561114 297.1072687 0 0 UTAIYTHAJQNQDW-VTHZCTBJSA-N HMDB01563 N(alpha)-t-Butoxycarbonyl-L-leucine 4.633066682 231.1469116 C04301 0 MDXGYYOJGPFFJL-QMMMGPOBSA-N 0 Methylacetoacetic acid 4.309947233 116.0473561 0 0 WRQNANDWMGAFTP-UHFFFAOYSA-N HMDB00310 Cyclohexane-1,3-dione 4.829910331 112.0523579 C01066 0 HJSLFCCWAKVHIW-UHFFFAOYSA-N 0 N-α-L-histidine 10.1165775 197.0801871 0 0 0 0 2-O-Methylcytosine 7.447870119 125.0589539 0 0 DHYLZDVDOQLEAQ-UHFFFAOYSA-N HMDB04339 methyl pyruvate 4.590207837 102.0315511 0 0 CWKLZLBVOJRSOM-UHFFFAOYSA-N 0 Benzyl 2-methyl-3-oxobutanoate 4.752876059 206.0943581 C04000 0 OKNHVWOSKITDKX-UHFFFAOYSA-N 0 2,3-Diaminosalicylic acid 9.137165324 168.0534896 0 0 0 HMDB13159 (-)-Camphor 4.090600595 152.1200452 C00809 0 DSSYKIVIOFKYAU-UHFFFAOYSA-N 0 L-isoleucyl-L-proline 9.399919019 228.1473479 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 8-Oxocoformycin 8.057370843 282.096321 C02243 0 PICFAMQFTUCMDC-PNHWDRBUSA-N 0 Psicofuranin 9.125698556 297.1073513 C05342 0 BNZYRKVSCLSXSJ-IOSLPCCCSA-N 0 3Hydroxycoumarin 6.397560501 162.0316866 0 0 MJKVTPMWOKAVMS-UHFFFAOYSA-N HMDB02149 Danielone 7.183061441 212.0683353 C10674 0 ZTBAPEIDNUHRNC-UHFFFAOYSA-N 0 ZAPA 13.66102163 146.0149403 C13695 0 QEYNZJBVNYDZKZ-UPHRSURJSA-N 0 γ-glutamyl-L-alaninol 11.46513468 204.110638 0 0 0 0 4-Hexyloxyphenol 4.082409203 194.1306779 C14305 0 XIIIHRLCKLSYNH-UHFFFAOYSA-N 0 N-Acetylvanilalanine 8.07416073 253.0951086 0 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N HMDB11716 2-acetamidoglucal 11.49003272 203.079544 0 0 LKFJQOCOGNNTCY-UHFFFAOYSA-N 0 dihydrothymidine 15.28052939 244.1060591 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N 0 N1,N8-diacetylspermidine 14.78024355 229.1791413 0 0 0 0 2-Hydroxyadenine 9.0983942 151.0494242 0 0 DRAVOWXCEBXPTN-UHFFFAOYSA-N HMDB00403 Riboflavin cyclic-4',5'-phosphate 11.33436389 438.0938311 C16071 0 CVZKYDYRJQYYDJ-SCRDCRAPSA-N 0 N2-N2-Dimethylguanosine 8.17923699 311.1228902 0 0 RSPURTUNRHNVGF-IOSLPCCCSA-N HMDB04824 Cerulenin 4.921236814 223.1206953 C12058 0 GVEZIHKRYBHEFX-NQQPLRFYSA-N 0 Methylenediurea 11.3828864 132.0647902 C06381 0 KQVLODRFGIKJHZ-UHFFFAOYSA-N 0 N-ethylsuccinimide 5.969305157 127.0633098 0 0 GHAZCVNUKKZTLG-UHFFFAOYSA-N 0 allopurinol 7.840113034 136.0385282 D00224 0 JFZSDNLQDTYVEE-UHFFFAOYSA-N 0 1-Methylhypoxanthine 8.198952781 150.054153 0 0 KIQMCGMHGVXDFW-UHFFFAOYSA-N HMDB13141 Heptanoylcholine 4.378400073 215.1884331 0 0 0 HMDB13239 Alliin 8.26050642 177.0459174 C08265 0 XUHLIQGRKRUKPH-ITZCMCNPSA-N 0 Bisnorbiotin 7.212369283 216.0567107 0 0 QDFGCLSCEPNVQP-VPLCAKHXSA-N HMDB04821 2-hydroxypurine 10.32180621 136.0385224 0 0 CRIZPXKICGBNKG-UHFFFAOYSA-N 0 Homostachydrine 9.395941408 157.1102705 C08283 0 XULZWQRXYTVUTE-ZETCQYMHSA-N 0 3,4-Dihydro-2H-Pyrrole-2-carboxylate 9.184789127 113.0477279 C04322 0 DWAKNKKXGALPNW-UHFFFAOYSA-N 0 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 3.786757458 293.1992739 C04875 0 LGXDICLRWHYEIS-UHFFFAOYSA-N 0 3-Methylguanine 9.340893046 165.0650749 C02230 0 XHBSBNYEHDQRCP-UHFFFAOYSA-N HMDB01566 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 6.985667805 170.0943045 0 0 NSQYDLCQAQCMGE-UHFFFAOYSA-M 0 N,N-dihydroxyvaline 9.774046326 149.0688679 0 0 VWRMUTKBDQWLAX-BYPYZUCNSA-M 0 Herniarin 4.030606333 176.0474049 C09268 0 LIIALPBMIOVAHH-UHFFFAOYSA-N 0 4-fluorotryptophan 10.46542831 222.0805152 0 0 DEBQMEYEKKWIKC-UHFFFAOYSA-N 0 carbidopa 8.088643548 226.0953108 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N 0 3-nitro-2-butanol 9.612503543 119.0582996 0 0 OJVOGABFNZDOOZ-UHFFFAOYSA-N 0 N-Acetylglutamine 10.57368217 188.0799117 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 3-Ketosphingosine 3.835636249 297.2667666 C06121 LMSP01010002 VWTPJNGTEYZXFV-ZWKQNVPVSA-N 0 Convicine 19.13031938 305.0860677 C08430 0 JJWYIMQKLTVAGZ-SYCVNHKBSA-N 0 4-(Trimethylammonio)but-2-enoate 12.92949731 143.0947249 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 N4-Acetylcytidine 7.90680417 285.0962673 0 0 NIDVTARKFBZMOT-PEBGCTIMSA-N HMDB05923 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 8.670280029 256.1059606 C15497 0 MAKBMGXNXXXBFE-TURQNECASA-N HMDB11648 Methacholine 12.75056394 159.1258858 C07471 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N 0 Ethylphosphate 9.556579668 126.0081984 0 0 ZJXZSIYSNXKHEA-UHFFFAOYSA-L HMDB12228 Diethyl sulfide 9.577544403 90.0501819 C02272 0 LJSQFQKUNVCTIA-UHFFFAOYSA-N 0 2'-O-Methyladenosine 14.46078832 281.1125071 C04779 0 FPUGCISOLXNPPC-UHFFFAOYSA-N HMDB04326 Boc-Asn 7.491188401 232.1057809 C01410 0 FYYSQDHBALBGHX-YFKPBYRVSA-N 0 Heptanoylcarnitine 4.119524994 273.1938487 0 0 0 HMDB13238 5-Hydroxytryptophol 11.13614655 177.0790443 0 0 KQROHCSYOGBQGJ-UHFFFAOYSA-N HMDB01855 DL-β-hydroxynorvaline 16.05027693 133.0739454 0 0 0 0 5-Hydroxytryptophan 9.964895842 220.0847847 C01017 0 LDCYZAJDBXYCGN-UHFFFAOYSA-N 0 N-Acetylmethionine 4.948018171 191.0614071 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 (-)-erythro-(2R,3R)-dihydroxybutylamide 7.373006308 119.0582186 C11108 0 LTMJJNPVAMLQGV-UHFFFAOYSA-N 0 Palmiticamide 3.989068962 255.2562091 0 LMFA08010009 HSEMFIZWXHQJAE-UHFFFAOYSA-N HMDB12273 Allylisothiocyanate 7.549895859 99.01410545 0 0 ZOJBYZNEUISWFT-UHFFFAOYSA-N HMDB05843 Casein K 12.23167972 130.0742906 C01483 0 FJMAXCRRCJSCIE-UHFFFAOYSA-N 0 5-guanidino-3-methyl-2-oxo-pentanoate 13.44231988 187.095761 0 0 0 0 Aldicarb 9.617162069 190.0776524 C11015 0 QGLZXHRNAYXIBU-WEVVVXLNSA-N 0 3,5-dihydro-5-methylidene-4H-imidazol-4-one 13.12405277 196.096231 0 0 BZERNUNGDGOGBZ-UHFFFAOYSA-O 0 Fasoracetam 8.620138804 196.1212973 C13311 0 GOWRRBABHQUJMX-MRVPVSSYSA-N 0 Phenylethylmalonamide 8.540286347 206.1056149 C07499 0 JFZHPFOXAAIUMB-UHFFFAOYSA-N 0 Muramic acid 13.15709417 251.1004429 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 Miraxanthin-I 14.85936163 358.0838249 C08554 0 KRWNKOCPQBHMPM-CEEUPZOTSA-N 0 Militarinone A 3.917622227 459.2619609 C12333 0 TURMFSNDIZERMD-FOBKFMRFSA-N 0 gamma-L-Glutamyl-L-cysteine 14.31453493 250.0622378 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 Urocanate 10.97577413 138.0430354 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB00301 N6-Acetyl-N6-hydroxy-L-lysine 10.26053576 204.1109392 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 N-Acetyl-L-citrulline 12.51422432 217.1061112 C15532 0 WMQMIOYQXNRROC-LURJTMIESA-N HMDB00856 N-Acetylornithine 13.07220207 174.1003965 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 N-Succinyl-LL-2,6-diaminoheptanedioate 11.86239995 290.1113935 C04421 0 GLXUWZBUPATPBR-BQBZGAKWSA-N 0 L-Tryptophan 11.30712472 204.0899347 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 L-Tyrosine 12.82765684 181.0739307 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 L-Serine 15.73078154 105.042638 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 L-Asparagine 15.20975893 132.0535211 C00152 0 DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 Phosphocreatine 15.24064503 211.0358114 C02305 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N HMDB01511 meso-2,6-Diaminoheptanedioate 22.4442777 190.0952222 C00680 0 GMKMEZVLHJARHF-SYDPRGILSA-N 0 L-Glutamine 14.90312316 146.0691403 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 L-Valine 12.09479318 117.0789729 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 L-1-Pyrroline-3-hydroxy-5-carboxylate 12.36492404 129.0425205 C04281 0 WFOFKRKDDKGRIK-DMTCNVIQSA-N HMDB01369 L-Lysine 22.46107479 146.1055574 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 (S)-1-Pyrroline-5-carboxylate 9.535822445 113.0477525 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 5-Aminolevulinate 14.21799489 131.058497 C00430 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N HMDB01149 L-Alanine 14.63449142 89.04768859 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 Phenylacetic acid 5.697287917 136.0524443 C07086 0 WLJVXDMOQOGPHL-UHFFFAOYSA-N HMDB00209 L-Ornithine 21.72716085 132.0899329 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 Carnosine 15.32084123 226.1066923 C00386 0 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB00033 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 12.80440853 145.0739718 C03656 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N HMDB12131 1H-Imidazole-4-ethanamine 28.66090235 111.0796005 C00388 0 NTYJJOPFIAHURM-UHFFFAOYSA-N HMDB00870 L-Threonine 14.38166347 119.0582679 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 Phenylpropanoate 6.181307729 150.0680577 C05629 0 XMIIGOLPHOKFCH-UHFFFAOYSA-N HMDB00764 L-Methionine 11.17250863 149.0510539 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 L-Cystine 16.23988194 240.0236175 C00491 0 LEVWYRKDKASIDU-UHFFFAOYSA-N HMDB00192 3-(3,4-Dihydroxyphenyl)lactate 6.047296906 198.0526833 C01207 0 PAFLSMZLRSPALU-UHFFFAOYSA-N HMDB03503 N(pi)-Methyl-L-histidine 11.885302 169.0851432 C01152 0 JDHILDINMRGULE-LURJTMIESA-N HMDB00001 3-(4-Hydroxyphenyl)pyruvate 6.349016698 180.042392 C01179 0 KKADPXVIOXHVKN-UHFFFAOYSA-N HMDB00707 L-Arginine 23.76359197 174.1116416 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 L-Histidine 14.34632387 155.069515 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 3-Methoxy-4-hydroxyphenylethyleneglycol 6.337355042 184.0736176 C05594 0 FBWPWWWZWKPJFL-UHFFFAOYSA-N HMDB01490 Indole 9.736902067 117.0577812 C00463 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N HMDB00738 L-Phenylalanine 9.724318406 165.0789616 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 N-Carbamyl-L-glutamate 9.944198687 190.0590735 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 L-Leucine 10.4390196 131.0946178 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 L-2-Amino-6-oxoheptanedioate 9.623512348 189.0639332 C03871 0 UKCSFKLWNHUBDY-BYPYZUCNSA-N 0 6-Acetamido-2-oxohexanoate 6.028233937 187.0844312 C05548 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N HMDB12150 N,N-Dimethylglycine 11.77068383 103.0633253 C01026 0 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092 L-Citrulline 15.69948395 175.0957057 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 Phosphonoacetaldehyde 13.95661252 123.9925964 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 L-Formylkynurenine 9.49294401 236.0797726 C02700 0 BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200 Glutathione disulfide 17.45415446 612.1511719 C00127 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N HMDB03337 3-Oxo-4-methylpentanoic acid 6.092046712 130.0629682 C03467 LMFA01020276 ZXLSKTZECNUVIS-UHFFFAOYSA-N 0 Tyramine 6.565182723 137.0840483 C00483 0 DZGWFCGJZKJUFP-UHFFFAOYSA-N HMDB00306 L-Kynurenine 10.37419869 208.0847869 C00328 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684 Guanidinoacetate 15.67055202 117.0538289 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 Imidazole-4-acetate 11.72557108 126.0429338 C02835 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N HMDB02024 Prenyl-L-cysteine 7.360026381 189.0822504 C06751 0 ULHWZNASVJIOEM-ZETCQYMHSA-N HMDB12286 3-(2,3-Dihydroxyphenyl)propanoate 4.922849966 182.0577936 C04044 0 QZDSXQJWBGMRLU-UHFFFAOYSA-N 0 N6-Acetyl-L-lysine 12.29875307 188.1160459 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 gamma-Glutamyl-beta-aminopropiononitrile 8.860015991 199.0957018 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 3-Dehydroxycarnitine 9.235470756 145.1103005 C05543 0 JHPNVNIEXXLNTR-UHFFFAOYSA-N HMDB06831 2-Isopropylmaleate 9.999124711 158.057836 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 (1-Ribosylimidazole)-4-acetate 13.05207582 258.0850739 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 4-Hydroxyphenylacetylglycine 9.811927359 209.068903 C05596 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N HMDB00735 L-Pipecolate 12.00116381 129.0789907 C00408 0 HXEACLLIILLPRG-YFKPBYRVSA-N HMDB00716 Phenylethyl alcohol 4.281195954 122.073082 C05853 0 WRMNZCZEMHIOCP-UHFFFAOYSA-N 0 S-(2-Methylbutanoyl)-dihydrolipoamide 4.421623559 291.1323638 C05118 0 UFNCWFSSEGPJNL-UHFFFAOYSA-N HMDB06869 6-Amino-2-oxohexanoate 8.908523577 145.0739447 C03239 0 GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 N-Acetyl-D-glucosamine 11.48961137 221.0899962 C00140 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215 4-Imidazolone-5-acetate 13.45468335 142.0379084 C05133 0 HSZJBFGOEAJYFT-UHFFFAOYSA-N 0 N2-Acetyl-L-aminoadipate 12.48476836 203.0795411 C12986 0 FTTGAAZKBNZDCZ-LURJTMIESA-N 0 Creatine 14.35869286 131.0694097 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 3,4-Dihydroxyphenylacetaldehyde 6.290609423 152.0472819 C04043 0 IADQVXRMSNIUEL-UHFFFAOYSA-N HMDB03791 3-Methoxy-4-hydroxyphenylacetaldehyde 4.309282325 166.0629391 C05581 0 GOQGGGANVKPMNH-UHFFFAOYSA-N HMDB05175 Creatinine 9.374787055 113.0589257 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 3,4-Dihydroxymandelaldehyde 4.851309363 168.0423048 C05577 0 YUGMCLJIWGEKCK-UHFFFAOYSA-N HMDB06242 L-Aspartate 4-semialdehyde 10.14683968 117.0426146 C00441 0 HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 Betaine 10.86508438 117.078986 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 Homoarginine 22.22111816 188.1274154 C01924 0 QUOGESRFPZDMMT-YFKPBYRVSA-N HMDB00670 Hypotaurine 14.90294628 109.0197842 C00519 0 VVIUBCNYACGLLV-UHFFFAOYSA-N HMDB00965 4-Hydroxyphenylethanol 4.375193664 138.0680571 C06044 0 YCCILVSKPBXVIP-UHFFFAOYSA-N HMDB04284 cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol 7.224249219 184.0736132 C11588 0 RKDFGWAXBBGKMR-IONNQARKSA-N 0 2,6-Dihydroxyphenylacetate 6.14945631 168.0422176 C06207 0 CROCAQYJJNCZQH-UHFFFAOYSA-N 0 gamma-Glutamyl-Se-methylselenocysteine 16.46152172 312.0221736 C05695 0 IEFQLTYCECVOLL-UHFFFAOYSA-N HMDB10716 Methylimidazoleacetic acid 9.462388102 140.0586162 C05828 0 ZHCKPJGJQOPTLB-UHFFFAOYSA-N HMDB02820 L-Methionine S-oxide 13.23990415 165.0462216 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 5-Aminopentanoate 15.2057104 117.0790188 C00431 LMFA01100040 JJMDCOVWQOJGCB-UHFFFAOYSA-N HMDB03355 L-Proline 12.4220782 115.0633067 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 L-Cysteine 27.3198219 121.0197747 C00097 0 XUJNEKJLAYXESH-REOHCLBHSA-N HMDB00574 O-Acetyl-L-homoserine 10.64570218 161.0687742 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 Choline 20.43702884 103.099722 C00114 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 N-Formimino-L-glutamate 11.53846948 174.0639787 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 N6-Methyl-L-lysine 21.92824666 160.1211309 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038 1-Pyrroline-2-carboxylate 7.703641378 113.047655 C03564 0 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 S-Adenosyl-L-methionine 15.8549143 398.1374121 C00019 0 MEFKEPWMEQBLKI-AIRLBKTGSA-N HMDB01185 N6,N6,N6-Trimethyl-L-lysine 21.19642311 188.1525772 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325 Pyridine-2,3-dicarboxylate 15.76010005 167.0219509 C03722 0 GJAWHXHKYYXBSV-UHFFFAOYSA-N HMDB00232 delta1-Piperideine-2-carboxylate 7.482066661 127.0633193 C04092 0 GEJXSVNGWOSZPC-UHFFFAOYSA-N HMDB01084 2,3,4,5-Tetrahydrodipicolinate 7.35553585 171.0532355 C03972 0 CXMBCXQHOXUCEO-BYPYZUCNSA-N HMDB12289 S-Adenosyl-L-homocysteine 13.00713837 384.1218084 C00021 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N HMDB00939 2-Oxo-4-hydroxy-5-aminovalerate 9.867313218 147.0532196 C05941 0 ICMJZHFYQVZYQN-GSVOUGTGSA-N 0 4-Trimethylammoniobutanoate 12.80837037 145.1102994 C01181 0 JHPNVNIEXXLNTR-UHFFFAOYSA-O HMDB01161 Cys-Gly 14.42330502 178.0411603 C01419 0 ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB00078 N2-(D-1-Carboxyethyl)-L-arginine 13.63741884 246.1327319 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0 Glutathione 19.93936428 307.0840576 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 Pantothenate 8.560422098 219.1106969 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 L-Carnitine 12.79846414 161.1051959 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 4-Guanidinobutanoate 14.76556234 145.0851515 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464 4-Aminobutanoate 15.41277648 103.0633493 C00334 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112 O-Acetylcarnitine 10.36835692 203.1157294 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 L-Glutamate 5-semialdehyde 8.982855733 131.0582639 C01165 0 KABXUUFDPUOJMW-BYPYZUCNSA-N HMDB02104 N4-Acetylaminobutanal 10.64377712 129.0789586 C05936 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 4-Imidazolone-5-propanoate 11.34616026 156.0534387 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 N-Acetyl-L-glutamate 5-semialdehyde 7.367677009 173.0688167 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 5-Guanidino-2-oxopentanoate 14.12091946 173.0800809 C03771 0 ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225 Methylimidazole acetaldehyde 7.210693309 124.0636363 C05827 0 GCQHUBANENYTLB-UHFFFAOYSA-N HMDB04181 3-Hydroxyanthranilate 12.21140121 153.0425392 C00632 0 WJXSWCUQABXPFS-UHFFFAOYSA-N HMDB01476 Phenylacetylglycine 4.717347876 193.0739866 C05598 0 UTYVDVLMYQPLQB-UHFFFAOYSA-N HMDB00821 Indolelactate 8.022729432 205.0742891 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB00671 5-Hydroxyindolepyruvate 4.665991669 219.0531532 C05646 0 HKNXPMPZYQXTDD-UHFFFAOYSA-N 0 Epothilone A 3.844271851 493.250268 C12153 LMPK04000040 HESCAJZNRMSMJG-KKQRBIROSA-N 0 Oleandolide 4.050647942 386.2305015 C11990 LMPK04000031 PFDLUBNRHMFBGI-HRVFELILSA-N 0 Acetylpseudotropine 6.335198165 183.1260363 C12453 0 MDIDMOWWLBGYPG-UHFFFAOYSA-N 0 5-Hydroxyconiferaldehyde 6.384302641 194.0580043 C12204 0 IEHPLRVWOHZKCS-NSCUHMNNSA-N 0 tropine 27.58131047 141.1153788 C00729 0 CYHOMWAPJJPNMW-DHBOJHSNSA-O 0 Sinapyl alcohol 4.164082421 210.0891428 C02325 0 LZFOPEXOUVTGJS-ONEGZZNKSA-N HMDB13070 6-endo-Hydroxycineole 9.373771755 170.1305564 C03092 LMPR0102090065 YVCUGZBVCHODNB-ZCUBBSJVSA-N 0 Macarpine 16.11310281 391.1048291 C06165 0 SBVRPBAVNZNLKX-UHFFFAOYSA-N 0 Isopentenyl adenosine 4.670003096 335.1591562 C16427 0 USVMJSALORZVDV-SDBHATRESA-N 0 Xanthoxin 4.190810947 250.1569098 C13453 0 ZTALKMXOHWQNIA-TVBSHJCBSA-N 0 3-Dimethylallyl-4-hydroxymandelic acid 4.3743354 236.1047374 C12457 0 VBHJEUYYPUPECH-UHFFFAOYSA-N 0 Coniferyl alcohol 4.281809985 180.0786675 C00590 0 JMFRWRFFLBVWSI-NSCUHMNNSA-N HMDB12915 4-Hydroxycinnamyl aldehyde 4.682826026 148.0524366 C05608 0 CJXMVKYNVIGQBS-OWOJBTEDSA-N 0 1,3,5-trimethoxybenzene 4.490816086 168.0786683 D01792 0 LKUDPHPHKOZXCD-UHFFFAOYSA-N 0 Proclavaminic acid 9.698698699 202.0952499 C06658 0 NMCINKPVAOXDJH-VDTYLAMSSA-N 0 Slaframine 9.260028778 240.1473558 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 (3S,5S)-carbapenam 9.166133313 155.0583386 0 0 RJPDELAUUYAFTQ-WHFBIAKZSA-M 0 3-Butynoate 13.51713651 84.02110869 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 3-Ethylmalate 14.34573715 162.052748 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 Butanoic acid 6.508823831 88.05237716 C00246 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB00039 1-4-beta-D-Glucan 3.719237325 536.1589323 C00760 0 LRQOQMWIEDQCHM-XCJASTIHSA-N HMDB06944 CDP-ribitol 16.85923086 537.0760879 C00789 0 DPJKHFICSGCNIR-HRENORGGSA-N 0 UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate 16.25923672 621.062057 C04573 0 DZOGQXKQLXAPND-HHKCBAECSA-N 0 Acetyl-CoA 12.23617695 809.1263649 C00024 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N HMDB01206 Thiamin diphosphate 14.06728193 424.0368883 C00068 0 AYEKOFBPNLCAJY-UHFFFAOYSA-O HMDB01372 (R)-S-Lactoylglutathione 12.88061379 379.1052056 C03451 0 VDYDCVUWILIYQF-CSMHCCOUSA-N HMDB01066 Orthophosphate 13.96533461 97.97694978 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 NAD+ 13.76327507 331.5546665 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 NADP+ 16.8342974 371.5376892 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 NADPH 17.71721424 745.0919153 C00005 0 ACFIXJIJDZMPPO-NNYOXOHSSA-N HMDB00221 Acetoacetate 6.84859066 102.031618 C00164 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB00060 CDP-choline 15.10707615 244.0537544 C00307 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N HMDB01413 Choline phosphate 14.55837839 183.0660824 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 sn-glycero-3-Phosphocholine 13.95432351 257.1026868 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 Phosphodimethylethanolamine 13.767575 169.0503909 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 4-8dimethylnonanoylcarnitine 3.781034785 329.2566578 0 0 DDTDJDZHDFMZED-UHFFFAOYSA-N HMDB06202 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 3.963549974 190.1721574 0 LMFA11000055 PEQDBIZKCMKPKU-VTCWLERASA-N 0 [FA amino(14:0)] 2-amino-tetradecanoic acid 4.037389239 243.2197627 0 LMFA01100007 BVXKPGXJOLWHFI-UHFFFAOYSA-N 0 N-(11Z,14Z-eicosadienoyl)-ethanolamine 3.839944204 351.3138619 0 LMFA08040002 MWQCBVWCBTUPDQ-HZJYTTRNSA-N 0 FA (16:2) 3.78775755 252.2089745 0 LMFA01030109 RVEKLXYYCHAMDF-AOSYACOCSA-N 0 [FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid 3.772681602 296.2349883 C14762 LMFA01050349 HNICUWMFWZBIFP-IRQZEAMPSA-N HMDB06939 FA (12:1) dodecenoic acid 4.048150591 198.1619862 0 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB10729 N-(11Z-eicosaenoyl)-ethanolamine 3.859882536 353.3292712 0 LMFA08040010 YDKRGMXLBRWZJR-KTKRTIGZSA-N 0 [FA (18:1)] 9Z-octadecenamide 3.918748264 281.2720142 0 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N HMDB02117 FA oxo(8:0) oxo-octanoic acid 4.754445376 158.0942899 0 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N HMDB13211 FA (12:1) Decenedioic acid 5.790181636 200.1049062 0 LMFA01170032 XUNMWLWTZWWEIE-FNORWQNLSA-N HMDB00603 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 6.104966704 240.0993121 0 LMFA01150004 WMCQWXZMVIETAO-UHFFFAOYSA-N 0 [FA oxo(8:1)] 5-oxo-7-octenoic acid 7.359844234 156.0785901 0 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N 0 Dodecanedioic acid 4.493607479 230.1516458 C02678 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N HMDB00623 9S,15S-dihydroxy-11R,18-diacetoxy-5Z,13E-prostadienoic acid 3.951554187 454.257279 0 LMFA03010098 RPLPBOQMXRLFMI-WWHNEAPVSA-N 0 Linoleamide 3.990179321 279.2562122 0 LMFA08010008 SFIHQZFZMWZOJV-HZJYTTRNSA-N 0 [FA hydroxy(10:0)] N-(3S-hydroxydecanoyl)-L-serine 4.513667236 275.1736069 0 LMFA00000002 NDDJIMSGSZNACM-QWRGUYRKSA-N 0 3,6-Nonadienal 4.199454604 138.1044826 C16323 0 FIDBXHOCOXRPRO-CWWKMNTPSA-N 0 9-Oxononanoic acid 5.988788508 172.1099613 C16322 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N 0 decanamide 4.308927602 171.1622955 0 LMFA08010005 TUTWLYPCGCUWQI-UHFFFAOYSA-N 0 (-)-Jasmonic acid 4.25679081 210.1256621 C08491 LMFA02020001 ZNJFBWYDHIGLCU-HWKXXFMVSA-N 0 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 10.84897964 228.0995867 0 LMFA05000013 WWAQOPQUSWZTHG-SHEFQFEDSA-N 0 [FA (7:2)] 2,4-heptadienal 7.20689371 110.0730767 0 LMFA06000024 SATICYYAWWYRAM-VNKDHWASSA-N 0 Dinor-PGE2 3.977192704 324.1937112 0 LMFA03010210 KEULKCWSUHLQGJ-ZRXREZFBSA-N 0 FA dioxo(10:0) 7.215529869 200.1047845 0 LMFA01060079 AEVOBXGBFZDZTC-UHFFFAOYSA-N 0 FA (8:2) 4.532231035 140.083737 0 LMFA01030441 DANMCTRTXMRTRY-PLNGDYQASA-N 0 3-acetyl-3-methyldihydrofuran-2(3H)-one 4.826960333 142.0630258 0 LMFA07040006 VKDGCPFTXXDWQJ-UHFFFAOYSA-N 0 FA methyl(5:1) 5.753622384 114.068048 0 LMFA01020031 CQJHAULYLJXJNL-UHFFFAOYSA-N 0 FA methyl(6:1) 4.482964378 128.0837109 0 LMFA01020100 AKOVMBAFZSPEQU-WAYWQWQTSA-N 0 [FA oxo(5:1/5:0)] (1S,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid 7.120083934 210.125695 0 LMFA02020004 ZNJFBWYDHIGLCU-RWCMCFKCSA-N 0 FA (6:1) 4.332259194 114.0680148 0 LMFA01030008 NIONDZDPPYHYKY-SNAWJCMRSA-N HMDB10719 [FA methoxy,hydroxy(18:2)] octadecadienoic acid 3.735981258 326.2457166 0 LMFA01080002 FPDXRJMUHIDIMS-FVIOEUFFSA-N 0 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 5.009953431 160.0736263 0 LMFA07040007 AAMXRZJYSRMQQF-UHFFFAOYSA-N 0 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 4.689031528 226.1206008 0 LMFA01170130 DCSNNHVJJADJBX-JKHSSWLHSA-N 0 Suberic acid 6.648021632 174.0891204 C08278 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N HMDB00893 [FA (7:1)] 3-heptynoic acid 4.273590451 126.068057 0 LMFA01030488 CVEHSFVOOYBVIX-UHFFFAOYSA-N 0 FA (9:2) nonadienoic acid 4.289149422 154.0993111 0 LMFA01030447 VCXVRGHERCHZLW-DYWGDJMRSA-N 0 (+)-7-Isojasmonic acid 6.219308033 210.1256147 C16317 LMFA02020003 ZNJFBWYDHIGLCU-QKMQQOOLSA-N 0 FA (9:1) nonynoic acid 6.555311497 154.0992958 0 LMFA01030504 ZAWLBSATNLQTON-UHFFFAOYSA-N 0 N-Butyryl-L-homoserine lactone 5.523908032 171.0896071 C11837 LMFA08030002 VFFNZZXXTGXBOG-LURJTMIESA-N 0 O-Propanoylcarnitine 6.245068973 217.1313434 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 Octadecanamide 3.904526652 283.2877583 C13846 LMFA08010003 LYRFLYHAGKPMFH-UHFFFAOYSA-N 0 4,8-Dimethyl-1,3E,7-nonatriene 4.128632411 150.1408201 0 LMFA11000037 LUKZREJJLWEWQM-YRNVUSSQSA-N 0 [FA methyl,hydroxy,oxo(5:2/4:0)] methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate 4.667555318 254.1151647 0 LMFA01050152 GMLSPPGVFGIUKF-HWKANZROSA-N 0 O-Butanoylcarnitine 8.038343688 231.1469906 C02862 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N HMDB02013 FA (8:0) octanoic acid 4.215848605 144.1150172 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 FA (14:2) tetradecadienal 3.973269072 208.1826597 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 0 Palmitoleamide 4.011346142 253.2402676 0 LMFA08010010 YRPQTVNCCVPGFA-FPLPWBNLSA-N 0 [PC] 2-valeryl-sn-glycero-3-phosphocholine 4.241062498 341.1607248 0 LMGP01050091 FUNVSMBQMVEBQX-GFCCVEGCSA-N 0 PC(2:0) 6.289933421 299.1134255 0 LMGP01050043 RYCNUMLMNKHWPZ-SNVBAGLBSA-N 0 LysoPC(16:0) 4.376482624 495.3327578 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.458240509 481.3526356 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 4.524230921 467.3014294 C04230 LMGP01050012 VXUOFDJKYGDUJI-OAQYLSRUSA-N HMDB10379 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 4.447971453 479.3370598 C04230 LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N HMDB10407 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 10.33033964 299.1133082 0 LMGP01050044 RYCNUMLMNKHWPZ-UHFFFAOYSA-N 0 LysoPC(18:1) 4.349091666 521.3487028 0 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N 0 LysoPC(16:1(9Z)) 4.446010699 493.3172479 C04230 LMGP01050022 LFUDDCMNKWEORN-ZXEGGCGDSA-N HMDB10383 PC(36:4) 3.736716673 781.5617883 0 LMGP01040051 HVVJCLFLKMGEIY-SJARJILFSA-N 0 PC(36:2) 3.719081329 785.5928519 0 LMGP01040060 RXVOSONMLRHQRN-UNGCUCNDSA-N 0 PC(34:1) 3.747350677 759.5771757 0 0 0 0 PC(38:4) 3.710413173 809.5933923 0 0 0 0 PC(32:1) 3.773445638 731.545878 C00157 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N HMDB07872 PC(34:2) 3.746286243 757.5617602 0 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N 0 PC(38:5) 3.727732519 807.5774563 0 0 0 0 Ovalifolin 4.865365366 346.1198447 0 LMPK12110059 VZSKLDHXYLNZMO-UHFFFAOYSA-N 0 2-(2-Methoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one 7.774220785 292.073234 0 LMPK12110008 SRJVFLYFBJZISE-UHFFFAOYSA-N 0 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 5.167797915 356.0529145 0 LMPK12090048 POCRQIUFZUZJBZ-UHFFFAOYSA-N 0 Alatanin 2 4.81130616 831.2339588 0 LMPK12010247 GHSMFVLHRTWFOO-GPVCNSJHSA-O 0 [PR] (+)-Bornane-2,5-dione 7.250286181 166.0993693 C03037 0 UDIUFGIXIGLRSM-UHFFFAOYSA-N 0 [PR] Iridotrial 4.639268967 182.0942839 C06070 LMPR0102070004 JHNAOPCUAVPDKQ-UHFFFAOYSA-N 0 Botrydial 3.92382221 310.1780785 C09622 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N 0 [PR] 4-Oxomytiloxanthin 7.586648467 612.3799113 0 LMPR01070066 PBOUPDPWSRTITJ-PLFYQAFXSA-N 0 [SP (3:0)] sphinga-4E,8E,10E-trienine 3.989092682 295.2512158 0 LMSP01080013 PZVYDNWEQXJZPQ-IYAOGOEGSA-N 0 [SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 3.899744792 287.2458501 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N 0 [SP (14:0)] 1-deoxy-tetradecasphinganine 7.061918938 229.2403458 0 LMSP01080033 WMUMHAZHWIUBPN-UONOGXRCSA-N 0 Dehydrophytosphingosine 3.785746555 315.2774335 0 LMSP01030002 CQKNELOTFUSOTP-HMTIOLNVSA-N 0 [SP] Sphing-4-enine-1-phosphate 4.887941742 379.2484915 C06124 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N HMDB00277 SM(d34:1) 3.931221995 702.567297 0 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N 0 SM(d18:1/24:1(15Z)) 3.819118011 812.6780146 C00550 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O HMDB12107 Anthenoside A 3.625125567 679.4676171 0 LMST05050021 RNKLRQYEPYNQHD-NSMQWETHSA-N 0 MOPS 10.64442245 209.0721052 0 0 DVLFYONBTKHTER-UHFFFAOYSA-N 0 Phenolsulfonphthalein 6.114490682 354.0562435 C12600 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 0 CAPS 8.74030232 221.1083555 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0 HEPES 10.47839138 238.0986415 0 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N 0 N-Methylnicotinate 17.24415786 137.0476915 C01004 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N 0 2-Methyleneglutarate 14.3394921 144.0422971 C02930 0 CWNNYYIZGGDCHS-UHFFFAOYSA-N 0 2,3-Dimethylmaleate 13.47434087 144.0422949 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 2-(Acetamidomethylene)succinate 13.41390406 187.0481933 C01215 0 CPBSBMPDIRRVGP-HYXAFXHYSA-N 0 Pantothenol 11.36532642 205.1315379 C05944 0 SNPLKNRPJHDVJA-ZETCQYMHSA-N HMDB04231 Riboflavin 8.001135381 376.1381484 C00255 0 AUNGANRZJHBGPY-SCRDCRAPSA-N HMDB00244 Pyridoxine 7.752473232 169.0738849 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239 8-Amino-7-oxononanoate 7.26290057 187.1208726 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 0 Dihydro-4,4-dimethyl-2,3-Furandione 4.411252921 128.0472768 C01125 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N 0 4-Pyridoxolactone 9.884498824 165.0427991 C00971 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N HMDB03454 FAD 11.31879492 785.1577323 C00016 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N HMDB01248 Pyridoxal 7.864766012 167.0582524 C00250 0 RADKZDMFGJYCBB-UHFFFAOYSA-N HMDB01545 Dethiobiotin 9.440189509 214.131528 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 Biotin 8.63017395 244.0877254 C00120 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N HMDB00030 6-oxo-1,4,5,6-tetrahydronicotinate 7.225494893 141.0426266 C04226 0 SDKCWSUZEUBWLP-UHFFFAOYSA-N 0 4-Pyridoxate 4.659419105 183.0530909 C00847 0 HXACOUQIXZGNBF-UHFFFAOYSA-N HMDB00017 7,8-Dihydromethanopterin 3.626788839 774.2471507 C05927 0 WTMBWYHMZCVPRJ-WJBIZLLUSA-N 0 Hypoxanthine 9.964928284 136.0385593 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 CDP 17.29712837 403.0179701 C00112 0 ZWIADYZPOWUWEW-XVFCMESISA-N HMDB01546 CMP 16.25161281 323.0520496 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 AMP 13.65059064 347.0632235 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 3',5'-Cyclic AMP 9.393119225 329.0524289 C00575 0 IVOMOUWHDPKRLL-KQYNXXCUSA-N HMDB00058 Adenosine 8.543462056 267.0967908 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 5,6-Dihydrothymine 10.96134026 128.058605 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 nicotinamide riboside 23.56134098 254.0896615 0 0 JLEBZPBDRKPWTD-UHFFFAOYSA-O 0 Adenine 9.117796589 135.0545147 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 Inosine 10.63432688 268.0806254 C00294 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB00195 Deoxycytidine 9.832936823 227.0906244 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 3-Ureidopropionate 12.11897474 132.0534943 C02642 0 JSJWCHRYRHKBBW-UHFFFAOYSA-N HMDB00026 gamma-L-Glutamyl-D-alanine 14.36447449 218.0900639 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 Gamma-Glutamylglutamine 15.18366576 275.1118587 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 L-gamma-glutamyl-L-isoleucine 10.34635765 260.1375307 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 Gammaglutamylornithine 17.73390706 261.1325393 0 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N HMDB02248 L-Cysteinylglycinedisulfide 15.27088883 297.0454221 0 0 ZHRLECIZINSPKL-AKGZTFGVSA-N HMDB00709 Cys-His 13.42984721 258.0788446 0 0 0 0 Glu-Glu 17.03480558 276.0960043 C01425 0 KOSRFJWDECSPRO-WDSKDSINSA-N 0 Glu-Met 12.02016169 278.093624 0 0 SXGAGTVDWKQYCX-BQBZGAKWSA-N 0 Ile-Asn 9.604917355 245.1373903 0 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N 0 Phe-Asp 12.43471674 280.1059774 0 0 YZQCXOFQZKCETR-UWVGGRQHSA-N HMDB00706 Glu-Arg 17.89953631 303.1543953 0 0 0 0 Ile-Ser 8.135966689 218.1266868 0 0 0 0 Ile-Ala 11.78088477 202.1317625 0 0 0 0 Ile-Val 10.09373031 230.1629475 0 0 BCXBIONYYJCSDF-CIUDSAMLSA-N 0 Aspartyl-L-proline 15.64462554 230.0903239 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB02335 Leu-Pro 12.49648512 228.1475279 0 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N HMDB11175 Glycyl-leucine 8.091517271 188.116048 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 Ile-Lys 19.93760266 259.1897053 0 0 0 0 Val-Val 12.74656662 216.147407 0 0 KRNYOVHEKOBTEF-HTQZYQBOSA-N 0 Glycylproline 12.67481819 172.0846831 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 Asp-Arg 17.85938439 289.1384541 0 0 0 0 Gly-Arg 16.8797971 231.1331564 0 0 0 0 Phe-Gly 10.99051531 222.1001884 0 0 GLUBLISJVJFHQS-UHFFFAOYSA-N 0 Asp-Leu-Met-Pro 10.30749181 237.1073954 0 0 0 0 Asn-Lys-Phe-Asp 15.66486935 522.2429485 0 0 0 0 Asn-Leu-Asn-Tyr 16.17434788 522.2431306 0 0 0 0 Ala-Ala-Ala-Asp 14.28526403 346.1486893 0 0 0 0 Asp-Cys-Cys-Ser 17.02263333 426.0877274 0 0 0 0 Asp-Thr-Cys-Tyr 12.51600883 500.1573933 0 0 0 0 Cys-Cys-Pro-Ser 11.12148887 408.1139098 0 0 0 0 Ala-Thr-Ala-Ala 12.43540529 332.1697432 0 0 0 0 Ala-Leu-Met-Ser 8.822682699 420.2039126 0 0 0 0 Ala-Lys-Trp-Val 27.37971255 502.2907379 0 0 0 0 Asn-Val-Asn-Ser 8.742475874 432.196354 0 0 0 0 Ala-Ala-Ala-Ser 11.56642182 318.1538482 0 0 0 0 Asn-Met-Gln-Pro 8.626380803 488.2054057 0 0 0 0 Ala-Cys-Ser-Ser 11.86032918 366.1206451 0 0 0 0 Asp-Met-Asp-Gly 16.07637439 436.1263911 0 0 0 0 Asn-Asn-Cys-Pro 17.04941673 446.1584267 0 0 0 0 Cys-Pro-Pro 16.35527822 315.1261197 0 0 0 0 Trp-Asp-Gly 16.39424418 376.1380311 0 0 0 0 Ser-Ser-Tyr 9.885673171 355.1380077 0 0 0 0 Glu-Thr-Thr 17.38134969 349.1482926 0 0 0 0 Ala-Gly-Pro 10.21140895 243.121825 0 0 0 0 Glu-Cys-Gly 17.12763781 307.0839908 0 0 0 0 Ala-Asp-Gly 15.93307218 261.0962489 0 0 0 0 Glu-Ala-Asp 16.75166657 333.1175167 0 0 0 0 Thr-Cys-Tyr 9.735712844 385.1303477 0 0 0 0 Met-Met-Met 14.21336873 411.1311881 0 0 0 0 Glu-Cys-Glu 16.22867056 379.1051965 0 0 0 0 Met-Asp-Cys 16.64073729 367.0865977 0 0 0 0 Ile-Ile-Pro 12.43306122 341.2314108 0 0 0 0 Ala-Asn-Ser 16.70146559 290.1228311 0 0 0 0 Glu-Met-Ser 12.29473819 365.1255189 0 0 0 0 Ala-Asp-Cys 16.13201494 307.0839558 0 0 0 0 Glu-Ala-Glu 16.08890123 347.1328513 0 0 0 0 Glu-Glu-Met 9.283916558 407.1357841 0 0 0 0 Glu-Ala-Ser 13.48803996 305.1224429 0 0 0 0 Ala-Ala-Ala 10.99565766 231.1216539 0 0 0 0 epsilon-Caprolactam 6.822830516 113.0840494 C06593 0 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 0 cis-1,2-Dihydro-3-ethylcatechol 5.561104066 140.083756 C06727 0 BACDCBUEYBFLFV-JGVFFNPUSA-N 0 2-Hydroxy-6-oxo-octa-2,4-dienoate 6.591064722 170.0578865 C07123 0 UYUFTVIQTSWWST-QVXLNCAUSA-N 0 4-Aminobenzenesulfonate 6.413576423 173.0146915 C06335 0 HVBSAKJJOYLTQU-UHFFFAOYSA-N 0 4-Methylbenzyl alcohol 5.854957493 122.0730959 C06757 0 KMTDMTZBNYGUNX-UHFFFAOYSA-N 0 2-Hydroxycyclohexan-1-one 6.379158616 114.0680353 C01147 0 ODZTXUXIYGJLMC-UHFFFAOYSA-N 0 2-S-Glutathionyl acetate 16.63937957 365.0892289 C14862 0 WBINJBFJLWYSJZ-BQBZGAKWSA-N 0 1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate 7.20202195 170.0578584 C06720 0 AXRMZRLNCOVFJZ-POYBYMJQSA-N 0 2,6-Dimethylaniline 7.092495394 121.0891356 C11004 0 UFFBMTHBGFGIHF-UHFFFAOYSA-N 0 2,4,6-Trihydroxytoluene 4.844272013 140.047331 C16401 0 BPHYZRNTQNPLFI-UHFFFAOYSA-N 0 Benzene-1,2,4-triol 5.284970824 126.0316796 C02814 0 GGNQRNBDZQJCCN-UHFFFAOYSA-N 0 Anthranilate 11.26433105 137.0476921 C00108 0 RWZYAGGXGHYGMB-UHFFFAOYSA-N HMDB01123 S-(Formylmethyl)glutathione 12.18123725 349.0944116 C14871 0 VKLQBAQSSOPXGF-YUMQZZPRSA-N 0 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate 5.77318679 184.0735957 C06582 0 OEUMAONYVQQDBW-HMRFFJRGSA-N 0 2-Hydroxy-6-oxoocta-2,4,7-trienoate 7.09990832 168.0422302 C07087 0 BJIODCHLKBGSCT-BZDQXIRASA-N 0 n-Propyl gallate 4.894359334 212.0686219 C11155 0 ZTHYODDOHIVTJV-UHFFFAOYSA-N 0 Pirbuterol 12.16743508 240.1472771 C07807 0 VQDBNKDJNJQRDG-UHFFFAOYSA-N 0 METABOLITES_END #END