#METABOLOMICS WORKBENCH petersoa2012_20201117_170324_mwtab.txt DATATRACK_ID:2275 STUDY_ID:ST001547 ANALYSIS_ID:AN002576 PROJECT_ID:PR001029 VERSION 1 CREATED_ON November 18, 2020, 9:49 am #PROJECT PR:PROJECT_TITLE β-Adrenergic regulation of metabolism in macrophages PR:PROJECT_SUMMARY Macrophages have important roles in the immune system including clearing PR:PROJECT_SUMMARY pathogens and wound healing. Metabolic phenotypes have been associated with PR:PROJECT_SUMMARY functional phenotypes, where pro-inflammatory macrophages have an increased rate PR:PROJECT_SUMMARY of glycolysis and anti-inflammatory macrophages primarily use oxidative PR:PROJECT_SUMMARY phosphorylation. β-adrenoceptor (βAR) signalling in macrophages has been PR:PROJECT_SUMMARY implicated in disease states such as cancer, atherosclerosis and rheumatoid PR:PROJECT_SUMMARY arthritis. The impact of β-adrenoceptor signalling on macrophage metabolism has PR:PROJECT_SUMMARY not been defined. Here we expand on defining the phenotype of macrophages PR:PROJECT_SUMMARY treated with isoprenaline and describe the impact that βAR signalling has on PR:PROJECT_SUMMARY the metabolome and proteome. We found that βAR signalling alters proteins PR:PROJECT_SUMMARY involved in cytoskeletal rearrangement and redox control of the cell. We showed PR:PROJECT_SUMMARY that βAR signalling in macrophages shifts glucose metabolism from glycolysis PR:PROJECT_SUMMARY towards the tricarboxylic acid cycle and pentose phosphate pathways. We also PR:PROJECT_SUMMARY show that βAR signalling perturbs purine metabolism by accumulating adenylate PR:PROJECT_SUMMARY pools. Taken together these results indicate that βAR signalling shifts PR:PROJECT_SUMMARY metabolism to support redox perturbations and upregulate proteins involved in PR:PROJECT_SUMMARY cytoskeletal changes that may impact migration and phagocytosis processes. PR:INSTITUTE Monash University PR:LAST_NAME Peterson PR:FIRST_NAME Amanda PR:ADDRESS Drug delivery, disposition and dynamics, Pharmacy and Pharmaceutical Sciences, PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia PR:EMAIL amanda.peterson@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE β-Adrenergic regulation of metabolism in macrophages ST:STUDY_SUMMARY Macrophages have important roles in the immune system including clearing ST:STUDY_SUMMARY pathogens and wound healing. Metabolic phenotypes have been associated with ST:STUDY_SUMMARY functional phenotypes, where pro-inflammatory macrophages have an increased rate ST:STUDY_SUMMARY of glycolysis and anti-inflammatory macrophages primarily use oxidative ST:STUDY_SUMMARY phosphorylation. β-adrenoceptor (βAR) signalling in macrophages has been ST:STUDY_SUMMARY implicated in disease states such as cancer, atherosclerosis and rheumatoid ST:STUDY_SUMMARY arthritis. The impact of β-adrenoceptor signalling on macrophage metabolism has ST:STUDY_SUMMARY not been defined. Here we expand on defining the phenotype of macrophages ST:STUDY_SUMMARY treated with isoprenaline and describe the impact that βAR signalling has on ST:STUDY_SUMMARY the metabolome and proteome. We found that βAR signalling alters proteins ST:STUDY_SUMMARY involved in cytoskeletal rearrangement and redox control of the cell. We showed ST:STUDY_SUMMARY that βAR signalling in macrophages shifts glucose metabolism from glycolysis ST:STUDY_SUMMARY towards the tricarboxylic acid cycle and pentose phosphate pathways. We also ST:STUDY_SUMMARY show that βAR signalling perturbs purine metabolism by accumulating adenylate ST:STUDY_SUMMARY pools. Taken together these results indicate that βAR signalling shifts ST:STUDY_SUMMARY metabolism to support redox perturbations and upregulate proteins involved in ST:STUDY_SUMMARY cytoskeletal changes that may impact migration and phagocytosis processes. ST:INSTITUTE Monash University ST:LAST_NAME Peterson ST:FIRST_NAME Amanda ST:ADDRESS Drug delivery, disposition and dynamics, Pharmacy and Pharmaceutical Sciences, ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia ST:EMAIL amanda.peterson@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - CP_control_1 Treatment:Control_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_control_1 SUBJECT_SAMPLE_FACTORS - CP_control_2 Treatment:Control_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_control_2 SUBJECT_SAMPLE_FACTORS - CP_control_3 Treatment:Control_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_control_3 SUBJECT_SAMPLE_FACTORS - CP_control_4 Treatment:Control_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_control_4 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_1 Treatment:Isoprenaline_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_isoprenaline_1 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_2 Treatment:Isoprenaline_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_isoprenaline_2 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_3 Treatment:Isoprenaline_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_isoprenaline_3 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_4 Treatment:Isoprenaline_13C-Glucose Experiment=2; RAW_FILE_NAME=CP_isoprenaline_4 #COLLECTION CO:COLLECTION_SUMMARY Cells (9.9x106) were differentiated in 10 cm glass dishes (Corning) coated with CO:COLLECTION_SUMMARY 10 mM fibronectin. After 24 hours in culture, cells were treated with 1 µM CO:COLLECTION_SUMMARY isoprenaline (or vehicle) for a further 24 hours. Cells were extracted as CO:COLLECTION_SUMMARY previously described (14). Briefly, cells were quenched and washed three times CO:COLLECTION_SUMMARY with 4 °C Dulbecco’s phosphate buffered saline (DPBS; Invitrogen), then CO:COLLECTION_SUMMARY scraped in 750 µL of ice-cold extraction solvent (chloroform: methanol: water = CO:COLLECTION_SUMMARY 1:3:1). After scraping, the samples were mixed thoroughly on a vortex mixer for CO:COLLECTION_SUMMARY 30 min at 1200 rpm (4 °C) and centrifuged at 20,000 g for 10 min (4 °C). CO:COLLECTION_SUMMARY Samples were then evaporated to dryness under a nitrogen stream and frozen at CO:COLLECTION_SUMMARY -80 °C until LC-MS analysis. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY 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) and 11 mM U-13C6-D-Glucose labelled medium TR:TREATMENT_SUMMARY (to give a final ratio of 50:50 of U-13C and U-12C D-glucose). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were extracted as previously described (14). Briefly, cells were quenched SP:SAMPLEPREP_SUMMARY and washed three times with 4 °C Dulbecco’s phosphate buffered saline (DPBS; SP:SAMPLEPREP_SUMMARY Invitrogen), then scraped in 750 µL of ice-cold extraction solvent (chloroform: SP:SAMPLEPREP_SUMMARY methanol: water = 1:3:1). After scraping, the samples were mixed thoroughly on a SP:SAMPLEPREP_SUMMARY vortex mixer for 30 min at 1200 rpm (4 °C) and centrifuged at 20,000 g for 10 SP:SAMPLEPREP_SUMMARY min (4 °C). Samples were then evaporated to dryness under a nitrogen stream and SP:SAMPLEPREP_SUMMARY frozen at -80 °C until LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ZIC-pHILIC (150 mm x 4.6 mm, 5 µm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Mass spectrometry was performed in polarity switching mode, with the following MS:MS_COMMENTS settings: resolution 35 000, AGC 1x106, m/z range 85-1275, sheath gas 50, MS:MS_COMMENTS auxiliary gas 20, sweep gas 2, probe temperature 150 °C, and capillary MS:MS_COMMENTS temperature 300 °C. For positive ionisation mode the source voltage was set at MS:MS_COMMENTS +4 kV and the S-lens voltage at +50 V. For negative ionisation mode the source MS:MS_COMMENTS voltage was set at -3.5 kV and the S-lens voltage at -50 V. Mass calibration was MS:MS_COMMENTS performed for each polarity before running a metabolomics batch to ensure mass MS:MS_COMMENTS accuracy of < 2 ppm. Approximately 300 authentic metabolite standards were MS:MS_COMMENTS analysed at the start of each batch to provide accurate retention times to MS:MS_COMMENTS facilitate metabolite identification. Metabolomics samples were analysed in MS:MS_COMMENTS random order with periodic injections of the pooled QC, and blank samples, to MS:MS_COMMENTS assess analytical quality and aid downstream metabolite identification MS:MS_COMMENTS procedures. Metabolomics LC-MS Data Processing Raw metabolite data was processed MS:MS_COMMENTS using XCMS (Centwave) software for peak picking and mzMatch.R software for MS:MS_COMMENTS alignment and annotation of related metabolite peaks. Metabolites were then MS:MS_COMMENTS identified using the Excel-based IDEOM software by matching the mass of each MS:MS_COMMENTS peak and its retention time with a database, using a mass accuracy window of 2 MS:MS_COMMENTS ppm and a retention time window of 5% for metabolites matching authentic MS:MS_COMMENTS standards, and 35% for other putative metabolites based on a retention time MS:MS_COMMENTS prediction model (15). Noise and mass spectrometry artefacts were filtered using MS:MS_COMMENTS previously described algorithms (15, 16) to minimise false identifications. MS:MS_COMMENTS Detection of stable isotope labelled metabolite peaks were performed using MS:MS_COMMENTS mzMatch-ISO (17). Initial statistical analysis was performed with IDEOM using MS:MS_COMMENTS peak intensities (height) for all detected putative metabolites. Untargeted MS:MS_COMMENTS multivariate analysis was performed using MetaboAnalyst 4.0 (18), where the MS:MS_COMMENTS complete data sets were also analysed using enrichment analysis and pathway MS:MS_COMMENTS analysis functions (19, 20). Further analysis was undertaken using TraceFinderTM MS:MS_COMMENTS (Thermo) to obtain manually curated accurate peak areas for targeted univariate MS:MS_COMMENTS analyses for metabolites in key pathways. Metabolomics data are presented as MS:MS_COMMENTS fold-change values from 2 individual experiments, each with 4 replicates. MS:MS_COMMENTS Labelled metabolomics data is from a single metabolomics experiment and MS:MS_COMMENTS presented as a mean ± SD. Differences were determined using Student’s t-test MS:MS_COMMENTS where significant interactions were observed. Significance was determined at p MS:MS_COMMENTS values < 0.05. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples CP_control_1 CP_control_2 CP_control_3 CP_control_4 CP_isoprenaline_1 CP_isoprenaline_2 CP_isoprenaline_3 CP_isoprenaline_4 Factors Treatment:Control_13C-Glucose Treatment:Control_13C-Glucose Treatment:Control_13C-Glucose Treatment:Control_13C-Glucose Treatment:Isoprenaline_13C-Glucose Treatment:Isoprenaline_13C-Glucose Treatment:Isoprenaline_13C-Glucose Treatment:Isoprenaline_13C-Glucose 3-Butynoate 636743 522020 743288 770225 695488 877101 715935 567606 Acetone cyanohydrin 1453873 1321369 1397955 1367034 1077678 1528815 1283152 1030103 Piperidine 2427927 2581209 2548606 2601701 2780887 2454246 2744826 2378504 N,N'-Dimethylurea 226639 84747 106331 97792 99694 100292 65403 115060 Urethane 388152 486371 783119 702596 794445 811297 730504 849963 L-Alanine 6758706 6932983 6916049 6195642 6574293 6375768 6236935 6082279 Maleimide 286823 279007 441487 443688 449328 420107 396786 388191 Orthophosphate 2864500 3051399 1860532 1663198 2153460 1807291 1709866 1845627 N-Methyl-2-pyrrolidinone 191987 234929 208705 227213 218057 198848 192019 236186 Betaine aldehyde 120341 147442 223860 268097 140283 267718 248540 267900 Hexylamine 653680 1142717 667399 553741 552864 385909 234008 254021 N,N-Dimethylglycine 578196 617563 680040 736295 660480 799289 811110 667518 3-amino-isobutanoic acid 216416 222796 246694 217324 252921 236487 222477 226805 2-nitro-1-propanol 1354313 1611367 2040936 2038355 1780156 1771831 2166287 2230138 L-Serine 1557660 1322662 1542579 1508413 1760657 1822394 1791971 1484374 Hypotaurine 676835 807393 876789 635565 758289 508689 791320 809754 Cyclohexane-1,3-dione 292126 104410 163847 297483 234666 314992 252803 281788 1-Pyrroline-2-carboxylate 724341 464176 656787 621522 553783 652662 567866 615195 (S)-1-Pyrroline-5-carboxylate 1599892 2134884 1724984 2691557 1255250 2245608 1130844 1952355 Creatinine 20320322 17188710 24908240 19621986 24534862 25138160 16193618 18859098 5,6-Dihydrouracil 210680 199143 198686 101835 221433 214930 216487 164676 Maleamate 804026 622465 849115 1001281 913923 1181655 1140667 709392 L-Proline 419376416 379234784 488459136 436720256 405703168 429227392 372534848 353481184 Trimethylaminoacetone 604326 553719 527084 625079 505889 544409 608176 498938 2-Oxopentanoic acid 4703712 4160658 4596645 4342066 2835693 4209782 3302903 3412287 5-Oxopentanoate 1131408 1315593 1129825 1126292 992178 1142525 1150573 961386 3-Methyl-2-oxobutanoic acid 1131408 1359449 1438044 1936552 1555828 1523562 1589315 1859110 Guanidinoacetate 419930 289582 519874 455622 613131 530853 643397 554478 Indole 180289 143570 224240 191570 194218 218073 153364 152741 L-Valine 27530712 23010980 29091228 21496576 28637200 33107326 23924224 19447610 Betaine 16633970 14939785 20040494 17195414 17874834 20581974 16662425 15496106 (-)-erythro-(2R,3R)-dihydroxybutylamide 1410557 1888232 2111863 1515126 1566499 1173494 1421767 1464023 L-Threonine 3734757 2747607 3173473 1767115 2344240 2816251 1924639 1751337 3-nitro-2-butanol 962419 1066247 1483032 1337332 1483139 1265770 1541339 1491450 DMSP-amine 7117611 6450570 7852359 7014378 4865703 6360313 4424636 5715502 Isonicotineamide 4443542 4391995 4962937 5523818 5552877 5338541 6451488 5330619 Picolinamide 123878544 124924368 161286176 137002704 145933488 154121344 143425136 147088288 E-pyridine-3-aldoxime 5227390 5370666 8748212 6198769 6225341 7909815 6382244 5932488 Nicotinate 285738 290229 275843 295241 136126 199359 150374 160959 Phosphonoacetaldehyde 5389938 5300738 6300634 5186254 6557119 7006896 6223112 6175987 o-Methoxyphenol 110798 110482 124765 103217 88559 146674 75677 113388 Methylimidazole acetaldehyde 1178219 364316 861189 821511 1221672 742558 1005117 1305893 2-O-Methylcytosine 161153 139297 173399 124130 120938 189086 111925 143962 Ethylphosphate 219942 223017 325251 288524 284335 269761 278801 263215 Triacetate lactone 176984 116868 127753 122553 148033 141904 154565 135333 Imidazole-4-acetate 159160 128750 181818 147436 271833 234758 206787 247200 2,3,4,5-Tetrahydropyridine-2-carboxylate 373695 414541 580890 454373 497373 469476 405590 417777 Dihydro-4,4-dimethyl-2,3-Furandione 291858 239649 332682 334623 285452 301121 283245 349076 5,6-Dihydrothymine 1893228 2148021 2287533 1788257 2797553 2500801 2049364 2184019 N4-Acetylaminobutanal 333233 293863 432357 388701 361895 332878 385249 357733 Tetraethylammonium 1969323 1446849 1357408 1493879 1438593 1428384 1260062 1146737 Octylamine 994551 1077346 1079496 1066489 1042295 1114743 1068436 1026267 ε-aminocaproamide 545398 644818 1230298 529469 492448 505975 567877 725914 L-Glutamate 5-semialdehyde 3993492 4187335 6395142 5585459 6254630 5336640 5902367 5959749 Creatine 546749568 560926528 703957696 590678528 702375936 650819776 601061760 647486336 L-Leucine 141379856 114115056 150413568 125884272 136735248 165605232 121866832 103050072 L-Isoleucine 100836720 73307656 95151080 89669936 90525952 127450696 98463552 83181632 L-Asparagine 20311890 17461364 20444458 19854606 20966256 23067088 20860994 17350496 Methylenediurea 438208 299282 245155 262972 251743 295731 220503 238758 L-Ornithine 2991525 2392474 2830262 2012460 2367363 3570838 1991431 1322837 3-nitro-2-pentanol 7660730 7406839 13521587 10401066 9819599 9268190 8690378 10003638 Adenine 6133559 406373 827719 5977380 7599129 2168880 2402353 2310073 allopurinol 4291010 5566643 7077334 3372302 4883475 814037 1931660 1732314 2-hydroxypurine 1120907 967511 1318233 952788 1211807 1515492 886745 1004290 D-Apiitol 556006 593977 611235 578364 499392 475369 447400 529631 4-Propylphenol 794984 846137 806585 799077 761031 712822 900668 727716 Anthranilate 690001 3068354 762047 724003 769115 785611 566025 507410 Urocanate 2428968 367564 656213 361851 332988 658004 190232 308870 Methylimidazoleacetic acid 295745 268617 374258 289855 309762 410000 329648 290325 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol 225277 264485 300353 263559 278371 318261 257740 276991 tropine 270506 156532 255629 223648 132362 155874 275500 244512 4-Imidazolone-5-acetate 452751 459927 512207 436140 496035 416321 482736 443851 Vinylacetylglycine 1071860 1213972 1706589 1396179 1495180 1342252 1532868 1466006 Stachydrine 203851 203153 236740 172288 199745 196998 161020 155291 4-(Trimethylammonio)but-2-enoate 323417 318858 514383 368636 322520 395020 294504 338621 2,3-Dimethylmaleate 1469997 1214640 1611387 1684714 1599902 1972161 1781937 1308958 Methylitaconate 1117062 937035 663261 649361 673785 759499 686215 602978 FA oxo(7:0) 797446 795313 1057230 996682 806022 945624 819553 973507 3,4-Dehydrothiomorpholine-3-carboxylate 266332 398674 617240 290978 337073 336040 252766 219177 3-Methyleneoxindole 183618 220178 264354 185720 267320 200868 258098 233546 6-Amino-2-oxohexanoate 465866 399639 628355 474391 522988 638774 409431 410100 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 360540 337696 427168 316765 311115 468127 310179 272378 4-Guanidinobutanoate 949609 807017 972571 826598 1037111 1242240 1207618 849487 4-Trimethylammoniobutanoate 4817454 5075643 7809206 6203146 6972619 6573014 6417380 6888197 D-Glutamine 5688853 4047434 4697149 4072635 4335350 4074914 3122455 2421834 3-Ureidoisobutyrate 2304948 2600634 3405168 3034649 2855021 2546777 2958446 2686302 L-Glutamine 187855232 140121760 155749696 142501120 150498752 206314544 168333296 111329936 Ala-Gly 57261680 53038648 77483280 64957356 73381608 111767840 98913936 54132024 L-Lysine 12770612 10093381 14055709 10050304 12180850 15957316 10684978 6226180 D-Glutamate 1324938 1384225 1867358 2007111 1647505 1513809 1882787 1876673 L-Glutamate 43648992 44609832 49975920 46497628 55641368 45261124 55259364 48708196 2-Oxo-4-hydroxy-5-aminovalerate 876999 906532 1451291 1195449 1411499 1122928 1145574 1241659 N-hydroxyisoleucine 605260 535505 732999 501420 718771 711193 440525 389645 4-Hydroxycinnamyl aldehyde 460699 578690 430555 321737 390206 318734 437214 339851 L-Methionine 75954104 63461412 81535400 61914292 76806768 91070376 63678788 56906488 N,N-dihydroxyvaline 530024 136893 134274 118647 52610 99304 106402 329993 1-Methylhypoxanthine 914869 991245 1289517 964173 1362486 1320500 1251931 1407163 Guanine 302263 265498 341896 276292 299997 415638 287864 256689 N1-Methyl-2-pyridone-5-carboxamide 87395 126900 159011 107054 115547 97227 42384 88077 3-Hydroxyanthranilate 105773 118925 167378 135801 197159 149272 145739 147181 (3S,5S)-carbapenam 334121 311774 562342 586515 467780 327183 548019 480586 N3-hydroxyethylcytosine 600382 370644 384373 361230 477052 499259 342680 300782 D-Histidine 743711 431993 450420 404017 511213 561492 369225 352133 L-Histidine 27344600 24383858 28261996 19367032 20424430 25528590 13297226 12661485 3-(Pyrazol-1-yl)-L-alanine 7861197 4973085 5423675 4650555 6796885 7490991 4980148 4191586 Arecoline 894239 1010626 987166 748666 849609 762116 586379 761490 Homostachydrine 243401 196147 334748 254377 227651 245855 162472 179317 Dimethyl citraconate 19447928 20104560 19266828 20387854 22796424 28865348 27538756 24633360 4-Methylene-L-glutamine 123225 123752 135377 119654 143849 132986 133937 148794 5-Acetamidopentanoate 148207 164626 153608 146813 137761 163356 113547 133341 Methacholine 764060 773572 1272069 927528 1120596 1033331 949094 997352 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate 2865670 3325737 2872879 2337210 3355788 2327754 2597103 3250386 Daminozide 6348471 7178154 10147801 6059944 6872214 4971167 6332170 6037046 N6-Methyl-L-lysine 940467 988103 1378053 1446563 1678354 2130022 1825683 1629048 allylcysteine 5527772 6255860 11538635 6004254 7932398 6929017 7119701 3600155 O-Acetyl-L-homoserine 422916736 520177056 629971264 395440544 489589632 308656000 271623008 285026048 L-Carnitine 19604654 22264722 30219700 27625880 29480128 31126606 26405814 32576958 Methyl cinnamate 988745 1032400 911753 777412 788804 554643 784783 634247 Nicotine 154512 172064 160379 153554 154111 163781 173809 156127 N,N-dihydroxyisoleucine 731516 487577 518534 470075 429571 424811 379716 431174 L-Methionine S-oxide 5872655 5013154 5820300 5576856 6412389 7939279 6412722 6335257 7-Methylguanine 181581 257910 386122 276019 285252 317289 355968 340461 3-Methylguanine 1618786 1391644 1808424 1372812 1406443 2183575 1178208 1223167 L-Phenylalanine 67518728 56983304 79888560 60675660 72773488 84868112 65802672 55415372 Pyridoxal 2400300 2148002 1782316 2017987 1903682 2627260 2100144 2622780 (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 707631 728416 692301 817103 712356 755521 800815 788634 1,3,5-trimethoxybenzene 4354512 4533933 4393458 5193979 5211416 4673812 4689744 5220341 6-isobutyl-4-hydroxy-2-pyrone 163348 153844 197531 164790 145338 151808 227048 195659 Phosphodimethylethanolamine 19309978 23223726 26493238 21888712 26276342 17155038 14414226 20506252 Pyridoxine 36997208 27257744 38650752 31224586 33789588 41724068 31023844 21605740 Nalpha-Methylhistidine 3310667 4317149 6617416 4169551 3682732 2795374 3402781 3234789 histidine methyl ester 3087547 2281533 3014221 2034270 2661652 2866431 1966375 1566845 N(pi)-Methyl-L-histidine 2211599 2441910 3949817 3293527 2428594 3719879 2899402 2411717 D-Glyceraldehyde 3-phosphate 655516 680324 1100621 712993 969806 788585 938449 906075 4-Toluenesulfonamide 0 0 0 76120 54613 142287 86826 156181 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 535368 626629 679817 764196 582070 544461 570415 667468 Glycylproline 693314 752383 1098362 846429 839155 767879 815147 855912 3-Aminobenzenesulfonate 0 0 0 0 0 0 0 0 N-Acetyl-L-glutamate 5-semialdehyde 271412 231976 430143 439123 377900 278758 396328 346452 5-Guanidino-2-oxopentanoate 974470 901134 784396 1045782 782521 739898 1163218 917190 N-Acetyl-L-leucine 731259 965552 839000 615731 745042 683546 559071 661281 3-oxopimelic acid 563812 526144 317013 747550 516146 863440 798833 662437 N-Formimino-L-glutamate 529494 537109 814186 701135 741088 589324 595635 669712 L-Arginine 123961936 99211136 117400552 87934208 107153152 130987480 87094408 63326364 Ne,Ne dimethyllysine 329202 325421 399894 317802 381006 432944 305592 260336 alpha-aminopimelate 168421 265891 391833 159685 221112 181714 127791 105607 N-Carboxyethyl-g-aminobutyricacid 780775 1005349 1091100 950607 1218406 1205190 978806 1138854 Argininicacid 1112560 830492 877944 852980 550177 551582 680119 798213 L-Citrulline 2490087 1804318 2227367 1784911 2056183 2266612 1398431 1334121 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide 264251 380766 502116 277732 357993 395154 346905 313315 Alliin 261637 398422 641292 419866 465573 424665 372968 282882 5-Hydroxytryptophol 230203 197653 323638 283800 293812 313536 223238 263939 Cys-Gly 1280411 1531871 2064857 1751808 1701598 1893577 1898462 2007005 beta-D-Digitalopyranose 2572344 2144633 2224944 1784054 1830378 2159447 1622350 1917402 D-Thevetose 1779625 2013902 2060650 2058588 1795766 1767946 1690204 1834276 Eugenol methyl ether 599091 658165 682699 656161 602821 424393 553062 473894 DL-Methionine sulfone 190649 175589 176486 146699 177345 192218 160947 120211 L-Tyrosine 44681736 37395356 48124868 33396450 43446760 48661844 30022692 33851192 D-Sorbitol 4359487 3804175 4487648 4614323 3770411 4306408 3352278 3056635 L-Lathyrine 133008 131168 152847 112595 169530 135992 198320 149042 [PR] Iridotrial 1138195 1583837 700951 979001 924292 1142568 882973 823411 Choline phosphate 1870603520 1860320128 1945225344 1960658944 1958173056 2015144064 1919998592 1904036864 L-Normetanephrine 583901 441010 723619 704882 627145 581739 614181 659822 L-Adrenaline 820044 746120 1108374 1128288 753121 870412 776647 846030 Acetylpseudotropine 2120950 2061287 1914244 1554972 1619781 1686925 1414029 1987378 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 392345 374726 263146 412334 308759 354909 258317 332672 7,8-diketopelargonate 903136 836847 929146 973947 984879 940308 941106 982629 Ala-Pro 288079 349774 482820 364750 353662 302299 244237 318502 6-Acetamido-2-oxohexanoate 247081 246172 316570 247041 244101 250390 214071 235244 Ala-Leu-Thr-Ala 469842 527414 705487 477948 653367 696604 476872 589944 N-Heptanoylglycine 1761031 1809229 1701228 1788340 1672352 1630420 1370760 1761397 N-Acetylglutamine 637218 674705 962949 913842 937025 928445 953509 1025072 Glycyl-leucine 400914 437439 589518 478769 580065 627402 473247 464766 N6-Acetyl-L-lysine 648016 701546 840729 646738 623856 740838 766443 626442 Homoarginine 180362 152053 182824 124106 160829 204730 129679 94623 N6,N6,N6-Trimethyl-L-lysine 1925639 1835265 2478925 2067140 2158188 2235307 1881666 1943284 2 -(Butylamido)-4-hydroxybutanoic acid 667296 546771 543169 553717 642990 672990 413430 695418 meso-2,6-Diaminoheptanedioate 103548 62141 98084 74706 94586 109698 73409 39454 a Cysteine adduct 8904154 10620973 19310742 12072217 15172895 15592050 7155478 9704180 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 266082 225661 289243 226900 372598 376840 355316 362827 6-(Allylthio)purine 4441090 4665626 3486151 2983105 3204570 2151805 2401447 1609523 Carpacin 387153 361617 469704 560404 459270 393162 532835 569450 Caffeine 129188 136744 103610 107927 98379 99409 101807 107512 D,L-α-methylphosphinothricin 638653 726838 922181 769893 977654 829822 785401 1019782 2-Phenyl-1,3-propanediol monocarbamate 231111 251000 411396 267468 248982 221946 216141 305564 CysteineMercaptoethanol disulfide 939756 715113 554279 174682 369558 183867 149852 66915 N-Acetyl-L-histidine 3567826 2619632 3882349 2543822 2764915 4259140 2334518 1460374 Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 1112604 1122387 1512946 1280782 1922647 1688255 1531858 1725277 gamma-Glutamyl-beta-aminopropiononitrile 3822196 3303994 4097817 3179075 3765742 4511614 3220811 2452336 Capryloylglycine 2547922 2130245 2533198 2123377 2183088 1944503 1538447 2042547 Caproylcholine 365392 406345 461057 398013 405812 365299 301437 339015 Diethyl 2-methyl-3-oxosuccinate 53727864 56304600 51844716 55442412 51360588 57269376 51735692 57635664 Proclavaminic acid 492181 466882 652174 616846 625575 547680 521524 553883 Coprine 147438 120606 330441 254269 321363 289407 379821 342488 Ile-Ala 1035076 1297471 1154413 882801 1204238 1516080 1298647 1237296 N-α-acetyl lysine methyl ester 206848 227563 364837 318059 308921 301665 305091 257662 Leu-Ala 820579 947636 1243937 1109695 1267364 1334180 1137584 1264903 NG,NG-Dimethyl-L-arginine 2552247 1841641 2595992 1962509 2261711 2961530 1710583 1528809 2-acetamidoglucal 414266 513186 670375 592232 677908 658992 797777 773333 N2-Acetyl-L-aminoadipate 855507 754557 1157079 958804 1079424 1160803 1021138 1315875 O-Acetylcarnitine 9851525 8272924 14431344 9341877 11477451 8572466 10469682 9560108 3-Butylidene-7-hydroxyphthalide 633998 598108 557064 760312 552945 618244 579115 728554 L-Tryptophan 8259285 6853002 9201677 7949457 9197771 10029233 7883539 7267881 Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate 600274 615413 823077 646083 726063 929425 864513 698465 N5-(L-1-Carboxyethyl)-L-ornithine 81796 108414 113894 143715 109163 130316 104282 120809 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 177729 222118 328715 291836 357182 399601 381240 345455 Indolelactate 609207 621971 856007 611662 591185 742088 562071 648262 N-Acetyl-D-fucosamine 6982764 7329519 11026353 9059778 10710512 9916733 8904718 10130059 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine 1148489 2649436 3440697 6591529 3833251 6868650 756032 5330352 CHES 74199 86873 135108 90518 102075 130361 125328 134734 L-Kynurenine 8353070 7338629 9515555 8435120 9271332 12234758 8895241 8832655 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 1079719.875 1400499.75 1039537.938 1106803.125 1210093.875 1134383.75 1210695.25 1147080.125 MOPS 1102602.625 382211.4688 6707431.5 267273.6563 102071.8516 0 0 113694.9531 Sinapyl alcohol 359732.7188 487790.8438 509832.4375 315091.75 302105.4375 318781.875 325486.75 321235.3438 (-)-Jasmonic acid 613561.625 816482.75 521865.3125 523415.5313 517900.1875 597669 511879.1563 454764.75 Phosphocreatine 6134379.5 7463336.5 8670306 11484806 16213282 11905767 13687222 14699714 Elaeokanine C 500304.6875 629517.125 826916.125 436406.375 434349.6563 555279.9375 427849.9688 508115 Dethiobiotin 203030.5469 267663.7188 392496.2188 223011.8906 270618.7813 270873.6563 248658.8125 241649.5938 gamma-Glutamyl-gamma-aminobutyraldehyde 163923.9219 132444.7969 216348.5938 181632.6406 186484.9375 154927.8594 146961.9375 128884.4297 Val-Val 623450.75 738668.5 1000345.5 860675.75 975073.625 1000597 836705.4375 893740.6875 acidomycin 377425.7813 351649.125 417235.25 352846.5313 389859.5938 474942.8438 429968.875 460289.2188 N-Acetyl-L-citrulline 327576928 230451760 274937664 241062448 251857328 241797440 178356208 139287056 O-Propanoylcarnitine 7280786.5 7272976 10369714 8907521 10124095 9999379 8027155 9269020 gamma-L-Glutamyl-D-alanine 1406317.875 1001898.625 1375544.625 821559.75 1407813 950380 605817.25 582456.5625 6-Hydroxytremetone 478698.375 711265.0625 537626.1875 597042.125 525496.125 380077.5 609141.75 379586.5 Pantothenate 76164824 80333112 114051784 108031328 115241768 103494232 105888280 108405352 AMCC 3040816 3246205 2253261.75 2774907.75 2311116 1931983.625 1419855.5 1875531.375 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 251351.1875 344261.6563 388008.1563 240655.2813 313499.375 311441.9688 320758.875 309732.2188 Precocene 2 21493784 22610564 22274052 20530108 18720996 11535283 14683064 12070105 N-Acetyl-D-glucosamine 571876.8125 491732.3125 866149.4375 704415.125 858894.9375 805941.5625 713594.0625 930256.25 CAPS 138146336 142179104 143012272 140240608 135774464 135706560 122400496 139765488 4-fluorotryptophan 1267381.625 1323754.25 1035401.25 1511596.5 1258482.875 2058387.125 2119811.5 2088877.625 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one 428192.1563 413487.25 616794.5 503883.7188 568026.3125 661430.6875 425761.5313 492112.75 Aspidinol 8816849 8263926 9310467 11474105 9978662 8804302 11175024 9415709 carbidopa 493860.875 341691.6875 490827.375 517849.4375 506258.2188 514870.9063 472948.0625 484072.2188 Carnosine 399250.2188 300516.5313 385245.5313 316636.25 396652.6875 428675.8125 314905.0938 271339.9063 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 129102.5156 95383.33594 197513.6875 143791.375 156801.4688 153944.7813 134480.1875 196848.9531 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 513878.5625 648150 533157.1875 552549.1875 523642.0938 562007.75 510431.625 551841.5 Deoxycytidine 662446.125 529460.9375 904741.3125 772881.25 725966.25 787512.5 540933.25 647388.0625 Traumatic acid 400885.8438 470721.0313 518792.0625 434706.125 394056.625 408546.8125 351912.7188 370864.5313 Leu-Pro 265329.8438 183956.8125 240933.8125 205267.3594 184908.5625 164152.4063 163217.6563 189060.7344 L-isoleucyl-L-proline 614782.4375 700004.6875 844021.4375 707982.1875 867705.6875 890058.875 782146 787744.125 N-Decanoylglycine 491942.0938 489938 666314.125 496988.5 489776.1875 469757.75 449422.1875 542122.1875 N1,N8-diacetylspermidine 1286831.25 1149676.875 1426226.625 1521049.375 1540669.125 1820116 1277727.25 1500356.25 [SP (14:0)] 1-deoxy-tetradecasphinganine 499381.5313 576685.9375 529605.375 326096.1563 358158.2813 416092.2188 368576.1875 275355.0313 Aspartyl-L-proline 1428040.125 1592390.375 2016692.875 1507752.125 1874282.75 1810479.625 1549590.875 2025136.5 Ala-Ala-Ala 178651.7969 96471.94531 116943.4375 116735.1641 147231.2188 85168.74219 57774.33984 61548.29297 N(alpha)-t-Butoxycarbonyl-L-leucine 232779.5469 307070.7188 173155.1094 219662.3594 356605.25 285545.0625 219667.5 224971.7344 O-Butanoylcarnitine 2321291.5 2167182 4053737.5 3794072 3320540.25 2571189.25 3102294 3112977.25 Ile-Thr 693826.875 783738.6875 664328.0625 499711.7813 542744 743678.8125 596487.375 521007.5 L-Formylkynurenine 5764772.5 6991125.5 8488771 8375664 9043582 6973478.5 8199489.5 8547406 N-Acetyl-D-glucosaminate 180464.8906 158179.6719 250379.8281 231260.1406 286621.4063 200866.0625 146868.6094 204366.375 N-Glycolyl-D-glucosamine 84594.98438 118706.4141 133777.4688 143805.7188 152606.5313 127592.0156 97040.89844 122625.625 HEPES 1562743.375 369978.8125 286586.0625 162334.9063 244784.3281 280109.3438 228157.9063 204689.2031 L-Cystine 401043.0313 283306.5 292274.5313 0 206167.7813 0 65877.53906 0 Slaframine 1348549.375 1488949.625 2195525 1564909.75 2018695 2015559.375 1854755.625 1888615.5 D-myo-Inositol 1,2-cyclic phosphate 507125.75 427969.875 493697.0625 363574.2188 543979.0625 406181.4375 442686 497526 Gln-Pro 347496.5313 404045.0625 537196.9375 376320.3438 354088.2813 384662.5313 373571.875 398635.5 Ala-Gly-Pro 1937833.875 1319278.5 1881058.875 1266709.625 1519752.125 2217877.75 1253024.5 899472.375 Biotin 3923816.25 3222059.75 5256277 4051111.25 4312794.5 4504010.5 3790753.5 3198071.75 Ile-Asn 345797.625 271677.5313 335092.2188 217306.2031 272262.9688 311119.4375 203398.3906 194270.5 Isovalerylcarnitine 328271 311239.375 218531.5938 154982.25 320032.4688 315224.9688 228421.2656 218960.1094 2-Methylbutyroylcarnitine 650222 540293.125 758312 735254.9375 978437.75 743838.5 669834.1875 878936.1875 Lys-Val 3592501 4400454 5736955 4183155.25 6022877 5712800 4906010 5404935 L-beta-aspartyl-L-leucine 114009.1094 170614.7344 205701.1406 186261.5938 167533.1719 217757.8125 160361.7031 153605.6563 N2-(D-1-Carboxyethyl)-L-arginine 1846539.625 1467717.125 2189395.25 1345545.125 1656123.5 1414958.75 1148511 1286657 gamma-L-Glutamyl-L-cysteine 7011992.5 5647523.5 8226266.5 5087816.5 7118589.5 5966170 3919343.75 2071609.75 Cycasin 647560.5625 400422.0938 512067.5313 398489.0313 437134.4375 703337.625 361952.5625 202892.625 ubiquinol-1 1469154.375 1540230.5 1755718.5 2067904.125 1629278.25 1514918.875 1948509.5 1479509.25 [FA methyl,hydroxy,oxo(5:2/4:0)] methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate 896109.1875 803928.125 936511.9375 992201.875 1005689.063 1011934.813 819661.1875 995979.4375 L-Pyrrolysine 165347.5156 230428.4219 202544.7969 156610.6406 222770.2969 179351.2031 166277.1563 187604.7656 Palmiticamide 843184.0625 573761.125 571921.1875 648461.3125 665009.75 782366.4375 564434.5 684232.625 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 2099234.75 2069400.75 2603655 2305364.5 2694168.5 2782541.5 2288212.25 2442413.25 sn-glycero-3-Phosphocholine 919773376 891560960 1069336960 899001088 1055202816 1159402240 995744768 1049770624 2-Hexenoylcarnitine 747059.6875 939220 971664.9375 836219.5 903176.125 891723.9375 602575.625 844359.375 D-Glucono-1,5-lactone 6-phosphate 114011.7891 0 0 91694.64844 126738.5547 121317.3984 121046.3984 143101.625 Cys-His 930490.125 841074.4375 2149949 894815.4375 1320685.875 1071422.875 191444.9219 472559.9688 (1-Ribosylimidazole)-4-acetate 85042.58594 103409.7969 133013.125 131581.625 176711.8906 105581.4609 181630.0625 124220.4375 Cicutoxin 5484629.5 4815997.5 4299184.5 4754797.5 4355041.5 2794100 3327997.5 3181425 N-(3-oxooctanoyl)-L-homoserine 8207171 8438105 8067733.5 11077362 9210457 8343762.5 10969726 8884824 Hexanoylcarnitine 572289.4375 558806.1875 522706.9063 479018.0625 495598.5938 459529.75 414769.7188 452903.5313 Ile-Lys 725387.125 710372.0625 954093.875 821789.8125 836236.9375 1122770.75 746089.5625 915998.5 Leu-Lys 146941.4375 99105.65625 127937.1172 97790.71875 99186.84375 164108.0313 102142.2266 146756.625 L-gamma-glutamyl-L-isoleucine 1753745.375 1687673.625 3033192.75 1920188.75 2140268.25 2903452.75 1905089.625 1767217.875 Ala-Asp-Gly 376788.75 389673.4375 562047.3125 363178.375 471967.9688 367384.0313 359515 332033.3125 Gammaglutamylornithine 273117.5 276900.8125 327981.8125 324113.5 348403.5938 370942.4063 348338.6875 389117.4063 indigo 144117.8594 133338.4531 152594.1406 132066.1094 128786.0703 153888.4688 113833.1406 146667.4219 Thiamin 4205267.5 3251894.25 3885460 2592796.25 2865994.5 3531611.25 2071148.875 2085485.5 Mukaadial 516136.125 657676.5 536097.75 438416.3438 343872.25 394926.625 454223.6875 510933.25 Tributyl phosphate 4055504.75 2943299.75 3791672.5 1597296.375 2656133 1589297.75 1937657.25 3859875.5 Neuraminic acid 572642.5 662415.4375 782085.3125 690408.0625 777682 703507.0625 699559 759432.625 Adenosine 8205908.5 2335431.5 3141709.25 12944611 8668321 36924356 22579208 35606660 Inosine 2633318.75 3189308.75 4315368 2108091 3019785.5 517904.5313 1224238 1022179.188 dihydroartemisinic acid hydroperoxide 766763.875 803814.75 702867.5 701809.8125 679944.875 648890.8125 678610.0625 680414.9375 Undecanoylcholine 24023638 596034.3125 168796.4063 109401.1406 298922.625 217670.8594 86934.96094 85752.89844 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 241438.6094 315837.5938 299732.5938 204974.0781 347641.6563 231364.8125 292807.4063 234461.5469 3-Oxo-delta4-steroid 1144357.375 1023773.25 1059883.875 955777.8125 952020.875 745729.4375 878947.5 643463.75 3-Oxosteroid 416751.4063 316920.8438 234326.7031 384726.5938 289033.4375 324780.7188 339001.375 218137.5625 Gamma-Glutamylglutamine 2391732.75 1577982.75 3906796.75 2498415 4025400.5 2851023 2607070.25 1358745.75 Epsilon-(gamma-Glutamyl)-lysine 122676.8281 105261.4297 177914.9688 115536.0625 131822.3594 144248.7188 92910.82813 59782.35156 Glu-Glu 3238162.75 4133715.5 7441524 3821600.75 6290663.5 3421583.25 3901131.25 3333758 Glu-Met 317357.6563 327321.1563 220219.1094 295946.5 256330.6094 238474.875 126651.8359 184650.8438 2-Ethylhexyl phthalate 5050939.5 5408182.5 6494356 5295483 6634277.5 7229969.5 6339148.5 6841914 Linoleamide 3088434.5 2569437 2645297.25 3034757.5 2850188.5 2517068.25 3185580.75 2878519.75 Cys-Cys-Gly 0 0 0 0 0 0 0 0 2'-O-Methyladenosine 1369402.5 1239593.75 1196142.625 881026.625 875704.125 1162852.875 1252516.75 703677.375 [FA (18:1)] 9Z-octadecenamide 1288230.875 1266939.625 877896.8125 2007992.875 1270098.5 1598916.625 1452973 1957092.5 8-Oxocoformycin 868105.4375 899720.9375 1348372.75 919770.5 1077095.25 1347332.125 1044381.563 1035127 Octadecanamide 1207618.625 1015047.563 681018.6875 863741.6875 731313.875 1320173.125 1035386.563 950911.5625 CTAB 185975.2813 305186 167858.6563 120929.7109 91773.91406 223411.7813 39125.86328 134367.4375 N4-Acetylcytidine 285340.6875 265618.3438 389105.5 277684.4375 321372.3438 377522.6875 316931 343146.6875 Myristoylglycine 1100277.75 1146730.5 1209190.75 1009216.188 801215.75 582097.5625 608782.9375 513831.5313 Asn-Gly-Pro 163444.625 179710.5313 299919.9063 179009.6406 239921.0938 200554.2813 153322.3906 193839.5469 Ile-Arg 396858.3125 497362.8125 585538 389035.75 419982.25 575076.75 430592.9688 489322.9063 [SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 924886.75 671475.375 769631.3125 902488.75 682131.5625 458564.4375 603406.375 592396 [ST (2:0)] 5alpha-androstane-3,17-dione 768545.3125 614844.625 542645.5625 845931.375 538992.5625 323401.9063 491400.25 419912.1563 Ophthalmicacid 394531.0625 469163 541980.5625 892748.5 788818.875 849314.3125 1120009.5 1440473.75 Asp-Arg 349292.0313 352002.25 455909.1875 374331 450589.375 415901.4063 425861.9063 398878.3438 γ-glutamyl-S-t-propenylcysteine 857589.75 872373.5 1174860 831322.9375 1065484.375 577608.3125 196418.3438 306648.25 Ala-Asn-Ser 233726.6406 303527.2188 310598.6875 369504.1563 299435.2188 326274.8438 334978.7813 363867.6875 ML-236C 1046039.875 1097297.375 1027193.938 1394657.25 1137300.125 894089.1875 1028872.75 1002099.063 [ST hydrox] 3alpha-hydroxy-5alpha-androstan-17-one 1084740.875 907721.1875 992762.3125 875527.4375 927103.9375 444197.7813 527289.3125 492624.375 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 87160704 88031736 85613288 82752792 71223536 39328436 55449956 41214272 [SP (3:0)] sphinga-4E,8E,10E-trienine 729714 706703.375 751615.5625 845970.8125 640612.25 461871.7813 621761.3125 594147.875 [FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid 1172734.75 1263122.375 903519.5625 1200715 987970.8125 838002.9375 878554.0625 881464.25 5'-methylthioformycin 10956183 11895991 17708174 18022512 16501150 22643718 17458674 20480176 5'-Methylthioadenosine 601796.8125 648494.0625 929888.0625 1017419.875 898496.75 1276528.25 857348.625 977463.1875 1-methylguanosine 511401.0313 483671.4688 644668.75 516945.9063 654665.75 698802.3125 561983.375 534087.6875 Psicofuranin 631310.5625 586671.1875 660961.8125 509454.25 719927.6875 894622.5 604396.5 540242.3125 3-Ketosphingosine 1201528 1288582.875 1199207.75 1397924.125 1223257.25 972543.625 1221454.625 1148762.375 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 2054206.5 4770032.5 8647155 784209.0625 3322360.5 460620.6875 328037.1563 723988.1875 [SP] Sphing-4-enine 6926196.5 320925.625 436567.875 279544.8125 196328.8906 163763.9375 243723.9688 179485.4219 Farrerol 2748031 3067813.5 5349733 5541769 3939643.75 4668851 4371293.5 5310235.5 [SP amino(18:0/2:0)] 2S-aminooctadecane-1,3R-diol 297101.4688 370994.0313 481248.0313 435978.75 361956.4688 238111.2188 333365.9688 215209.9063 Glu-Arg 5629352 3892024.25 7803784 4280373 6125325.5 5404615.5 3043780 1529276.625 Convicine 342195.4688 406125.4375 517333.375 493374.25 426508.8438 390896.4063 417621.4375 433060.25 Ala-Asp-Cys 4451278 5242557.5 6541428.5 6496928.5 3434560.25 2846051.5 3587506.5 3728851.5 Glu-Cys-Gly 2127691 2362610.75 2225842.25 2782579.25 2501817.25 2791096.25 2718131 3801245.75 14-Dihydroxycornestin 1356620.75 1245151.625 1291141.375 1368378.875 1132201.125 641888.5 866099 758801.25 psicoselysine 100412.8672 74186.21094 114314.7656 88683.38281 127788.1094 152676.8281 47501.85938 49486.39453 5-O-Methylembelin 10622932 12810413 13447494 16781640 11297448 10257283 12761131 8892028 N2-N2-Dimethylguanosine 542965.5625 478336.75 663238.25 454352.75 679162.3125 716683.1875 475292.125 480190.125 Montanin A 940943.25 760019.5625 1003465.625 832282.5625 756656.375 511692.25 622966.6875 511952.0625 FA oxo(19:0) 1528409.75 1503834.25 1382238.125 1795151 1643380.625 2320105.5 2208286 1902122.125 Lys-Ala-Pro 93886.50781 103350.1875 173218.4531 94030.45313 119845.0078 190798.9688 107197.0938 47941.73828 [SP hydrox] 4-hydroxysphinganine 243559.0781 230066.625 292099.125 290337.9063 249197.7969 205758.0156 197286.7344 169399.5 Ala-Ala-Ala-Ser 253413.4531 328715 375627.6875 290409.6875 338915.3438 330350.4063 329614.8125 396933.875 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 548195.1875 609266.125 799084.375 833167.9375 871471.375 797368.125 618629.5625 1090275.625 homodihydrocapsaicin 1140141.875 1361559 1021892.938 1046119.625 1012168.625 610726.4375 922452.8125 611941.5625 Rapanone 1094231.375 1223730.875 1031329.313 1107969.25 810692.8125 709876.25 675963.875 591727.1875 CMP 371283.25 335997 517408.2813 322375.5313 440917.1875 450036.9688 334672.6563 351654.3125 Dinor-PGE2 3998481.25 3601230 4239655.5 4479800 3739398 2289148.25 3342784.5 2077293.375 [FA methoxy,hydroxy(18:2)] octadecadienoic acid 748706.9375 726497.25 533917.0625 917393.6875 853249.9375 1000682.438 1015953.375 1024809 3',5'-Cyclic AMP 226235.7969 242493.625 309261.4063 293497.8438 414386.3125 421951.9063 377082.4688 400871 6-Keto-decanoylcarnitine 1143756.25 1355776.125 1609235.875 392506.3438 1150729.625 381107.0625 272263.0938 293178.9063 MG(0:0/16:0/0:0) 1042992.25 962182.8125 798733.625 1424822.25 1145788.5 1848032 1639896.75 1544069.25 dAMP 256329.0313 233425.0313 256431.4219 176814.2969 270133.75 283787.1563 246812.5781 311535.9688 Melochinone 1266953.5 1015026.188 863414.125 1057706.125 969323.1875 903901.625 644855.8125 812099.4375 Ala-Thr-Ala-Ala 603764 374593.25 586532.6875 417600.375 413072.9688 472030.75 333500.3438 197288.4375 NMNH 124886.8281 118550.8359 181564.125 136463.6719 162875.9531 82722.52344 112455.7266 152750.2031 Sojagol 243693.375 260457.2031 170347.3594 236076 198472.7344 163892.3438 100377.1016 135827.2656 Asn-Cys-Cys 312595.9063 537815 538403.75 542623.0625 611724.375 464972.5313 51556.57422 228406.75 1-Caffeoyl-4-deoxyquinic acid 6065980.5 6772309 8817572 7758293 8140008.5 9488984 7802048 8412137 Esculin 523780.5 567354.5625 676081.875 502687.4063 836918 837625.1875 781111.3125 893096.5 Ile-Ile-Pro 990488.75 856237.5 1274741.5 1064598.375 993404.4375 915237.0625 782299.5 948350.25 Ala-Ala-Ala-Asp 33607844 21802914 28620320 19044006 25563430 12520973 8550637 4347354 Asp-Gly-Arg 221226.0625 230918.875 340453.75 276382.375 266272.6563 275609.4063 203529.9531 324839.5313 Ile-Lys-Ser 149950.9063 162929.4688 217793.3438 221560.9063 229740.8281 306326.8125 255844.7656 309785.75 AMP 6357171.5 1354007.5 1782189.25 5461447 6534049.5 4686871.5 5908517 6970288.5 Glu-Thr-Thr 598625.4375 572758.375 886438.25 896418.6875 712497.4375 679301.5 846886.3125 882563.75 15-Keto-prostaglandinE2 896012.4375 1220866.375 510466.4063 1164754.5 1050756.25 661674.6875 794822.5 658894.125 Arbutin 6-phosphate 178925.0938 383051.1875 301538.375 323939.625 411735.75 376411.25 435591.5938 457079.2813 4-Methylumbelliferone glucuronide 1678992.125 419256.4688 598209.75 1541926.5 1454448.125 992641.0625 1576858.625 1834213.625 Methyl acetyl ricinoleate 14271310 14176251 12875998 16854766 16234795 21162386 19037088 19254668 Ile-Lys-Pro 137838.0938 167733.2031 239355.9844 172476.6094 300465 258408.8594 238045.7656 250176.0625 Glu-Met-Ser 2650389.5 4016403 7121858 5524244.5 6552813.5 5972755.5 6700636 7650803.5 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 181682.1719 269029.375 317139.5313 151170.2031 96496.83594 0 39235.39063 0 [SP] Pramanicin 2518616.75 2685255 2491446.75 2216528 2387732 1291167.625 1894148.125 1566780.375 Glu-Ala-Arg 278249.4375 244123.625 329505.1563 370802.125 364410.8438 270892.2813 338380.3438 306056.5938 Riboflavin 973897.75 484385.625 762437.5 1047448.563 878534.1875 1794672.5 1293524.625 952215.9375 Millettone 1049340.125 1039487.25 718873.625 874550.9375 769111.5 674883.5625 333116.1563 686945.375 Ala-Ala-Asp-Cys 164931.8125 194120.0156 272735.8438 225472.5313 199897.0156 144356.8125 183559.875 204290.2656 Ibuprofenacylglucuronide 36672.00781 33669.25 22832.00391 79476.85156 53299.34766 58005.55078 72932.21094 65856.8125 N-Acetyllactosamine 313826 386694.6563 587774 465645.8125 428295.5938 521479.75 458561.25 557917.875 Thr-Thr-Tyr 132266.9844 112769.125 238559.0625 164085.2969 196920.4375 187720.9844 133528.4219 134492.1719 S-Adenosyl-L-homocysteine 608344.3125 929304.6875 1235844.625 823856.875 1136858.875 859475.8125 411966.9375 1100398.875 Bis(2-ethylhexyl)phthalate 3380437.25 4007251.25 3395469.75 3302435.5 3219660.5 3200449.75 2848452 3105339.5 Ala-Asp-Pro-Pro 199799.5625 121242.8359 180068.3125 241399.3594 245070.1094 248174.5 199957.625 223308.4688 Glu-Arg-Pro 350585.875 405740.9063 532349.3125 570787.9375 471381.9688 529163.875 538059.9375 474181.8438 Met-Met-Met 1005111.375 1362883.5 1715055.875 1913047.875 1460639 1125483.25 1726332.75 1711702 Ala-Met-Thr-Pro 310672.3125 249057.1406 333823.4375 242042.8125 210368.5 356242.1875 171146.125 167207.9375 Diisononyl phthalate 792875.1875 759531.6875 1000949.688 1035465.25 996863.875 863715.5 699529 758905.1875 Ala-Leu-Met-Ser 1321374.625 899246.625 1310805.375 993635.4375 1131932.5 1523163.25 930342.4375 872235.8125 Thiamin diphosphate 1161270.375 1195056.5 1410962.5 1324610.375 1323437.875 1516201.875 1201402.375 1556938.5 [PC(12:4)] 1-hexyl-2-hexyl-sn-glycero-3-phosphocholine 460117.4063 390233.6875 618236.8125 748875.5625 729339.5 720409.8125 561692.9375 843253.375 Asp-Cys-Cys-Ser 11372702 10248595 8904615 2369674.5 5508127 3000447.75 1992278.875 660807.5 Ala-Lys-Asn-Pro 98752.625 127138.8203 169237.9375 132731.6563 136359.5938 198547.9531 142062.1563 152763.1406 Ala-Lys-Asp-Pro 462039.125 507750.8125 526363.3125 710482.75 604756.0625 501505 734520.8125 784034.4375 Asn-Val-Asn-Ser 510223.4063 633492.625 547022.75 562464.4375 419057.3438 540592.0625 556007.75 639187.125 Cys-Leu-Cys-Pro 555709.5 664381.5 1082677.75 433300.125 541748.625 78741.91406 193411.9219 232666.625 Asp-Met-Asp-Gly 1420297.875 1589125.875 4814000 4414151.5 5372847 2755969.5 4060423.25 3526343.75 Riboflavin cyclic-4',5'-phosphate 241253.3125 241715.5313 337538.5938 276368.4063 321737.2813 324553.75 284540 298124.7813 Asp-Thr-Cys-Cys 197288.9063 65821.07813 54901.89453 62874.35938 51303.23828 114222.4609 45409.90625 0 Folate 516669.9688 475594.8125 479291.4063 438974.0625 427116.7188 592173.0625 378290.2188 375296.7813 Delcosine 4201051.5 4523329.5 3093554.75 3601614 2934722.25 2116627.5 2355127.25 2259272.5 Arg-Asp-Asp-Gly 105724.2422 120876.9609 164672.3906 115334.0391 159538.875 144415.8438 149999.5156 115570.1641 Asn-Lys-Cys-Cys 295343.875 360506.9063 480849.2813 387786.375 317616.5625 385123.5625 291052.6875 464397.3125 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 783950.375 578383.4375 817918.3125 965574.3125 857929.875 784791.75 828410.125 862332.5625 Asn-Glu-Ile-Pro 220779.0625 202222.0625 342566.9375 291860.8125 305381.2188 245266.3594 370448.0313 371214.0313 CMP-N-trimethyl-2-aminoethylphosphonate 1865437.5 1559661.75 1717211.875 1971539.75 1519350.125 1548957.625 1239642.125 1340254.75 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 1507215.875 1264072 1357116.125 2283016.5 1925734 2027201.25 2304085.5 2376152.25 [PC methyl(15:2)] 1-pentadecyl-2-methyl-sn-glycero-3-phosphocholine 391608.125 270180.375 527659 619887.75 425362.0938 564852.1875 590955.75 522234.875 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 2143856.25 1619778.5 1604421.875 3494118.75 2047886.5 3370624.75 2747984.25 3550434.75 Asp-Gln-Gln-Pro 140679.9844 194042.5156 275727.125 166669.5625 204125.125 214818.7969 192697.3125 190191.1875 Glu-Lys-Asp-Pro 353564.125 378952.0625 556222.125 530115 553323.375 567122.6875 662480.625 692185.5 5-Methyltetrahydropteroylpentaglutamate 812421.1875 920982.125 1582072.75 1509244.875 1568923.25 1563142.25 1475824.875 1615476.5 CDP-choline 21812348 22960942 21034462 19120818 18660692 23765470 16699797 20234966 Cys-Lys-Cys-His 372726.5313 374622.4688 583436.75 479048.8438 545148.8125 774014.4375 606537.875 649656 LysoPC(16:1(9Z)) 2943240.25 3013792.5 3469144.25 3689029.25 2962818.5 2811534 2772107.5 3035921 LysoPC(16:0) 4246663.5 3234903.5 3528444.25 6837855.5 4530927 5644642 4978729.5 5996747.5 [PC(16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 708654.8125 410156.1563 521421.4688 1048893 548170.4375 700743.125 596717.1875 611373.4375 Asp-Thr-His-His 272143.625 257431.6094 415425.0938 294600.5938 416433.3125 393179.0938 379739.4375 346629.8125 Asp-Thr-Trp-Pro 1786505 1931276 3144985 1653119.5 2572549 4719542.5 3234153.75 3045581.25 LysoPC(18:1) 4230048.5 3251228.5 3547386.75 7014773.5 3985503.5 4459705.5 4716188 4410560 LysoPC(18:1(11Z)) 183803.2813 213485.9688 233339.8594 443208.0313 235228.5469 222109.9844 245659.0156 224033.5625 Asn-Leu-Asn-Tyr 649237.125 432164.8125 471044.125 394442.9063 494780.7813 555866.375 378488.0313 239751.7188 1-4-beta-D-Glucan 2811062 2772668 3665453.5 3183673.5 2729898.25 3422928.5 2792603.25 3616974.75 Cys-Lys-Phe-Trp 70008.84375 44110.51172 49740.92188 26527.14648 62075.31641 52905.78516 53727.98828 31422.64258 CHAPS 173359088 170257152 161737536 168262224 166911488 160626896 149191568 164855904 NAD+ 33577612 35921220 39131984 37557220 40369164 41567736 43022160 39093164 SM(d32:1) 1428317.75 1418027.5 1809491.875 3245255.75 1827822.5 3412409 3774209.75 2984219.5 SM(d34:1) 10482028 10770168 12229273 14841470 11225535 14928709 18446564 14949087 PE(P-36:4) 924088.5 1313945.625 1279478.25 920982.6875 1272042.25 0 270557.5625 0 Spinosyn A 1453332 1398500.75 1258480.625 1509856.25 1306766.125 1121895.625 1132179.375 1208179.5 PC(32:1) 6923162.5 8736061 14244326 4491880.5 5862017.5 1450684.75 2996870 1408438.5 PC(P-34:0) 3295441.75 3981783.5 5415853.5 1604277.625 2184659.5 526398.5 693965.875 596529.75 PC(34:2) 7991891 9986995 16110960 4113829.25 5749287.5 1041892.063 2252023.75 1154336.625 PA(P-42:2) 948604 3086447.25 4736433.5 1030270.75 1706094.625 237821.4688 739011.25 216835.3281 PC(36:2) 7589623.5 9813825 12632572 2570780.5 5079389.5 656010.25 1367467.75 757828.8125 Acetyl-CoA 1452747.875 1494449.375 1664919.25 1421109.75 1508787.125 1583553.25 1982785.125 1168573.125 SM(d18:1/24:1(15Z)) 3171864.25 2526159.25 2774753.75 1548089.625 2570716 750824.875 859542 534249.0625 Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide 657028.875 685476.8125 816910.875 776151.4375 650272.75 615513.75 871518.875 515507.3125 Vincristine 134423.2344 122227.9375 95311.24219 148716.4375 137294.8594 189952.1719 111767.4531 116328.1016 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID 3-Butynoate 13.43273817 84.02113584 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 Acetone cyanohydrin 14.17277832 85.05274703 C02659 0 MWFMGBPGAXYFAR-UHFFFAOYSA-N 0 Piperidine 14.49449782 85.08921001 C01746 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N 0 N,N'-Dimethylurea 13.08710876 88.06363901 C16364 0 MGJKQDOBUOMPEZ-UHFFFAOYSA-N 0 Urethane 8.542588764 89.04752318 C01537 0 JOYRKODLDBILNP-UHFFFAOYSA-N 0 L-Alanine 14.57333666 89.04767832 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 Maleimide 8.482051341 97.01646712 C07272 0 PEEHTFAAVSWFBL-UHFFFAOYSA-N 0 Orthophosphate 15.91985248 97.9768583 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 N-Methyl-2-pyrrolidinone 4.742624376 99.06840732 C11118 0 SECXISVLQFMRJM-UHFFFAOYSA-N 0 Betaine aldehyde 27.75237793 101.0840417 C00576 0 SXKNCCSPZDCRFD-UHFFFAOYSA-N HMDB01252 Hexylamine 14.94517239 101.1203918 C08306 0 BMVXCPBXGZKUPN-UHFFFAOYSA-N 0 N,N-Dimethylglycine 13.24201002 103.0633189 C01026 0 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092 3-amino-isobutanoic acid 4.913626675 103.0633225 0 LMFA01100054 QCHPKSFMDHPSNR-UHFFFAOYSA-N HMDB03911 2-nitro-1-propanol 10.86072235 105.0426055 0 0 PCNWBUOSTLGPMI-UHFFFAOYSA-N 0 L-Serine 15.69279548 105.0426313 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 Hypotaurine 14.88842909 109.0198081 C00519 0 VVIUBCNYACGLLV-UHFFFAOYSA-N HMDB00965 Cyclohexane-1,3-dione 4.441533339 112.0524109 C01066 0 HJSLFCCWAKVHIW-UHFFFAOYSA-N 0 1-Pyrroline-2-carboxylate 14.066521 113.0476944 C03564 0 RHTAIKJZSXNELN-UHFFFAOYSA-N HMDB06875 (S)-1-Pyrroline-5-carboxylate 9.480213352 113.0477582 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 Creatinine 9.361862115 113.0589167 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 5,6-Dihydrouracil 12.4430365 114.0429515 C00429 0 OIVLITBTBDPEFK-UHFFFAOYSA-N HMDB00076 Maleamate 15.22777218 115.0269839 C01596 0 FSQQTNAZHBEJLS-UPHRSURJSA-N 0 L-Proline 12.37381219 115.0633123 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 Trimethylaminoacetone 27.85067776 115.0996702 0 0 LFWNPKYGVKNNAB-UHFFFAOYSA-N HMDB12296 2-Oxopentanoic acid 4.697269999 116.0473302 C06255 LMFA01060004 KDVFRMMRZOCFLS-UHFFFAOYSA-N HMDB01865 5-Oxopentanoate 5.913207906 116.0473641 C03273 LMFA01060161 VBKPPDYGFUZOAJ-UHFFFAOYSA-N HMDB12233 3-Methyl-2-oxobutanoic acid 5.375936686 116.0473644 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019 Guanidinoacetate 15.59542887 117.0538338 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 Indole 9.766756948 117.0577649 C00463 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N HMDB00738 L-Valine 12.09412998 117.0789153 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 Betaine 10.79448669 117.0789673 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 (-)-erythro-(2R,3R)-dihydroxybutylamide 7.471052806 119.058236 C11108 0 LTMJJNPVAMLQGV-UHFFFAOYSA-N 0 L-Threonine 14.59837335 119.0582485 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 3-nitro-2-butanol 9.475205553 119.0583156 0 0 OJVOGABFNZDOOZ-UHFFFAOYSA-N 0 DMSP-amine 12.39106394 119.0767836 0 0 XTPSFJKQTTVFCK-UHFFFAOYSA-O 0 Isonicotineamide 13.70715671 122.0478121 C02421 0 VFQXVTODMYMSMJ-UHFFFAOYSA-N 0 Picolinamide 7.478190036 122.0479817 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 E-pyridine-3-aldoxime 6.07853892 122.0480242 0 0 YBKOPFQCLSPTPV-YVMONPNESA-N 0 Nicotinate 7.732696669 123.0320583 C00253 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N HMDB01488 Phosphonoacetaldehyde 13.87585754 123.9926489 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 o-Methoxyphenol 4.707338901 124.0524619 C01502 0 LHGVFZTZFXWLCP-UHFFFAOYSA-N HMDB01398 Methylimidazole acetaldehyde 7.468922221 124.0636894 C05827 0 GCQHUBANENYTLB-UHFFFAOYSA-N HMDB04181 2-O-Methylcytosine 7.613062134 125.0589703 0 0 DHYLZDVDOQLEAQ-UHFFFAOYSA-N HMDB04339 Ethylphosphate 9.504375034 126.0081981 0 0 ZJXZSIYSNXKHEA-UHFFFAOYSA-L HMDB12228 Triacetate lactone 16.86641016 126.0317347 C02752 0 NSYSSMYQPLSPOD-UHFFFAOYSA-N 0 Imidazole-4-acetate 11.85232374 126.0429596 C02835 0 PRJKNHOMHKJCEJ-UHFFFAOYSA-N HMDB02024 2,3,4,5-Tetrahydropyridine-2-carboxylate 12.77877001 127.0633787 C00450 0 CSDPVAKVEWETFG-YFKPBYRVSA-N HMDB12130 Dihydro-4,4-dimethyl-2,3-Furandione 4.5614367 128.0473636 C01125 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N 0 5,6-Dihydrothymine 14.19629666 128.0585303 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 N4-Acetylaminobutanal 6.220377808 129.0790182 C05936 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 Tetraethylammonium 14.79715122 129.1517571 C07512 0 CBXCPBUEXACCNR-UHFFFAOYSA-N 0 Octylamine 9.020734456 129.1517662 C01740 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N 0 ε-aminocaproamide 7.483467814 130.1106007 0 0 0 0 L-Glutamate 5-semialdehyde 8.92996894 131.058256 C01165 0 KABXUUFDPUOJMW-BYPYZUCNSA-N HMDB02104 Creatine 14.28296332 131.06936 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 L-Leucine 10.3359944 131.0945992 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 L-Isoleucine 10.86429003 131.0946114 C00407 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N HMDB00172 L-Asparagine 15.33448771 132.0534807 C00152 0 DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 Methylenediurea 11.34144565 132.0647969 C06381 0 KQVLODRFGIKJHZ-UHFFFAOYSA-N 0 L-Ornithine 21.81328898 132.0898559 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 3-nitro-2-pentanol 7.554202203 133.073869 0 0 CHOTTWGZEKCPHA-UHFFFAOYSA-N 0 Adenine 9.125912069 135.0544789 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 allopurinol 10.55903444 136.0384271 D00224 0 JFZSDNLQDTYVEE-UHFFFAOYSA-N 0 2-hydroxypurine 7.880502786 136.0385028 0 0 CRIZPXKICGBNKG-UHFFFAOYSA-N 0 D-Apiitol 9.95985338 136.0735713 C01569 0 SDXWEZQDLHNYFR-BYPYZUCNSA-N 0 4-Propylphenol 4.133003354 136.0888205 C14311 0 KLSLBUSXWBJMEC-UHFFFAOYSA-N 0 Anthranilate 11.22855103 137.0476755 C00108 0 RWZYAGGXGHYGMB-UHFFFAOYSA-N HMDB01123 Urocanate 10.86811103 138.0430514 C00785 0 LOIYMIARKYCTBW-OWOJBTEDSA-N HMDB00301 Methylimidazoleacetic acid 9.389235636 140.0585992 C05828 0 ZHCKPJGJQOPTLB-UHFFFAOYSA-N HMDB02820 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol 10.41295478 140.058707 C13693 0 ZXRVKCBLGJOCEE-UHFFFAOYSA-N 0 tropine 27.61797784 141.1153204 C00729 0 CYHOMWAPJJPNMW-DHBOJHSNSA-O 0 4-Imidazolone-5-acetate 13.50775409 142.0378839 C05133 0 HSZJBFGOEAJYFT-UHFFFAOYSA-N 0 Vinylacetylglycine 9.477400174 143.0582752 0 0 MGICTTHNDAIMFI-UHFFFAOYSA-N HMDB00894 Stachydrine 10.19931437 143.0947345 C10172 0 CMUNUTVVOOHQPW-LURJTMIESA-N HMDB04827 4-(Trimethylammonio)but-2-enoate 12.8434533 143.0947364 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 2,3-Dimethylmaleate 13.47555325 144.0422634 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 Methylitaconate 14.24949098 144.0423228 C02295 0 IZFHMLDRUVYBGK-UHFFFAOYSA-N 0 FA oxo(7:0) 4.111524421 144.0786394 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N 0 3,4-Dehydrothiomorpholine-3-carboxylate 7.645034705 145.0197271 C04445 0 HRXJCQXGAHSUJC-UHFFFAOYSA-N 0 3-Methyleneoxindole 9.586634572 145.052823 C02796 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N 0 6-Amino-2-oxohexanoate 8.8560102 145.0739062 C03239 0 GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 12.68572774 145.0739564 C03656 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N HMDB12131 4-Guanidinobutanoate 14.66574015 145.0850288 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464 4-Trimethylammoniobutanoate 12.67010559 145.1102529 C01181 0 JHPNVNIEXXLNTR-UHFFFAOYSA-O HMDB01161 D-Glutamine 13.1652044 146.0689958 C00819 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N HMDB03423 3-Ureidoisobutyrate 7.613017782 146.0690851 C05100 0 PHENTZNALBMCQD-UHFFFAOYSA-N HMDB02031 L-Glutamine 14.98748216 146.0691181 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 Ala-Gly 15.32401001 146.0691455 0 0 CXISPYVYMQWFLE-UHFFFAOYSA-N HMDB06899 L-Lysine 22.42683336 146.1054949 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 D-Glutamate 16.99484443 147.0531125 C00217 0 WHUUTDBJXJRKMK-GSVOUGTGSA-N HMDB03339 L-Glutamate 14.84592448 147.0531541 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 2-Oxo-4-hydroxy-5-aminovalerate 9.750146688 147.0531728 C05941 0 ICMJZHFYQVZYQN-GSVOUGTGSA-N 0 N-hydroxyisoleucine 11.82233114 147.0895296 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 4-Hydroxycinnamyl aldehyde 4.104676666 148.0524681 C05608 0 CJXMVKYNVIGQBS-OWOJBTEDSA-N 0 L-Methionine 11.25988049 149.0510715 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 N,N-dihydroxyvaline 9.755646634 149.0688913 0 0 VWRMUTKBDQWLAX-BYPYZUCNSA-M 0 1-Methylhypoxanthine 8.193941667 150.0541209 0 0 KIQMCGMHGVXDFW-UHFFFAOYSA-N HMDB13141 Guanine 9.053230873 151.0493849 C00242 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N HMDB00132 N1-Methyl-2-pyridone-5-carboxamide 7.853006166 152.0588658 C05842 0 JLQSXXWTCJPCBC-UHFFFAOYSA-N HMDB04193 3-Hydroxyanthranilate 11.99557504 153.0425984 C00632 0 WJXSWCUQABXPFS-UHFFFAOYSA-N HMDB01476 (3S,5S)-carbapenam 9.078596351 155.0582677 0 0 RJPDELAUUYAFTQ-WHFBIAKZSA-M 0 N3-hydroxyethylcytosine 19.87933336 155.0695018 0 0 0 0 D-Histidine 19.13148858 155.069519 C06419 0 HNDVDQJCIGZPNO-RXMQYKEDSA-N 0 L-Histidine 14.39043337 155.0695504 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 3-(Pyrazol-1-yl)-L-alanine 15.52038554 155.0695573 C01162 0 PIGOPELHGLPKLL-YFKPBYRVSA-N 0 Arecoline 7.891403368 155.0946059 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 Homostachydrine 9.445258925 157.1102945 C08283 0 XULZWQRXYTVUTE-ZETCQYMHSA-N 0 Dimethyl citraconate 4.303442162 158.0578642 C05126 0 WQEXBUQDXKPVHR-SNAWJCMRSA-N 0 4-Methylene-L-glutamine 9.043693305 158.0688352 C01109 0 CEVQXWMPODOBRM-BYPYZUCNSA-N 0 5-Acetamidopentanoate 8.938116726 159.0896017 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175 Methacholine 12.65515116 159.1258465 C07471 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N 0 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate 7.439456618 160.0736216 C04687 0 PTPROPUVXIZJPL-HCWXCVPCSA-N 0 Daminozide 7.469716687 160.0846511 C10996 0 NOQGZXFMHARMLW-UHFFFAOYSA-N 0 N6-Methyl-L-lysine 21.9702823 160.1211805 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038 allylcysteine 7.444227727 161.0510446 C16759 0 ZFAHNWWNDFHPOH-YFKPBYRVSA-N 0 O-Acetyl-L-homoserine 10.67423001 161.0687303 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 L-Carnitine 12.7290899 161.1051764 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 Methyl cinnamate 4.019456685 162.0680422 C06358 0 CCRCUPLGCSFEDV-BQYQJAHWSA-N 0 Nicotine 5.253432109 162.1157022 C00745 0 SNICXCGAKADSCV-JTQLQIEISA-N HMDB01934 N,N-dihydroxyisoleucine 8.269102207 163.0844746 0 0 SCCQCCCXSLYFHJ-UHFFFAOYSA-M 0 L-Methionine S-oxide 13.53802897 165.0461503 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 7-Methylguanine 12.29035136 165.0649396 C02242 0 FZWGECJQACGGTI-UHFFFAOYSA-N HMDB00897 3-Methylguanine 9.356516605 165.0651345 C02230 0 XHBSBNYEHDQRCP-UHFFFAOYSA-N HMDB01566 L-Phenylalanine 9.783779975 165.0789807 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 Pyridoxal 7.879215283 167.0582623 C00250 0 RADKZDMFGJYCBB-UHFFFAOYSA-N HMDB01545 (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone 4.16960222 168.0785968 0 0 JJPKPKGALPXILL-FNORWQNLSA-M 0 1,3,5-trimethoxybenzene 4.579945577 168.0786541 D01792 0 LKUDPHPHKOZXCD-UHFFFAOYSA-N 0 6-isobutyl-4-hydroxy-2-pyrone 7.320614421 168.0786887 0 0 DFYHDDCNKMPXMX-UHFFFAOYSA-M 0 Phosphodimethylethanolamine 13.92545276 169.0504141 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 Pyridoxine 7.764892869 169.073865 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239 Nalpha-Methylhistidine 7.481452857 169.0850494 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0 histidine methyl ester 12.89624439 169.0851838 0 0 BXRMEWOQUXOLDH-LURJTMIESA-N 0 N(pi)-Methyl-L-histidine 12.06288486 169.0851966 C01152 0 JDHILDINMRGULE-LURJTMIESA-N HMDB00001 D-Glyceraldehyde 3-phosphate 16.29247903 169.9981177 C00118 0 LXJXRIRHZLFYRP-VKHMYHEASA-N HMDB01112 4-Toluenesulfonamide 10.11240011 171.0353722 C14412 0 LMYRWZFENFIFIT-UHFFFAOYSA-N 0 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 4.551195543 172.0735833 0 LMFA01060156 PTSAPRTVUVUNGB-UHFFFAOYSA-N 0 Glycylproline 12.97962392 172.0846894 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 3-Aminobenzenesulfonate 7.367491659 173.014604 C06334 0 ZAJAQTYSTDTMCU-UHFFFAOYSA-N 0 N-Acetyl-L-glutamate 5-semialdehyde 9.16271776 173.0688594 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 5-Guanidino-2-oxopentanoate 13.987559 173.0801093 C03771 0 ARBHXJXXVVHMET-UHFFFAOYSA-N HMDB04225 N-Acetyl-L-leucine 7.932228902 173.1051277 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB11756 3-oxopimelic acid 4.224621107 174.0528415 0 LMFA01170069 IYNRULSFFKEOLT-UHFFFAOYSA-N 0 N-Formimino-L-glutamate 11.66459225 174.0640461 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 L-Arginine 23.77555528 174.1115976 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 Ne,Ne dimethyllysine 21.00148824 174.1368177 C05545 0 0 HMDB13287 alpha-aminopimelate 8.972439982 175.084434 0 0 JUQLUIFNNFIIKC-UHFFFAOYSA-M 0 N-Carboxyethyl-g-aminobutyricacid 13.43947788 175.0845205 0 0 SRGQUICKDUQCKO-UHFFFAOYSA-N HMDB02201 Argininicacid 15.02956427 175.0954363 0 0 BMFMQGXDDJALKQ-BYPYZUCNSA-N HMDB03148 L-Citrulline 15.59760213 175.0957258 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide 8.777029165 177.045868 C08295 0 OKYHUOHBRKWCQJ-FTJYXMLISA-N 0 Alliin 8.204255591 177.0459114 C08265 0 XUHLIQGRKRUKPH-ITZCMCNPSA-N 0 5-Hydroxytryptophol 11.03163189 177.0791364 0 0 KQROHCSYOGBQGJ-UHFFFAOYSA-N HMDB01855 Cys-Gly 14.33358089 178.0409815 C01419 0 ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB00078 beta-D-Digitalopyranose 7.437375522 178.084148 C08235 0 OEKPKBBXXDGXNB-IBISWUOJSA-N 0 D-Thevetose 5.949350009 178.084164 C16287 0 OEKPKBBXXDGXNB-QTSLKERKSA-N 0 Eugenol methyl ether 3.981112247 178.0993813 C10454 0 ZYEMGPIYFIJGTP-UHFFFAOYSA-N 0 DL-Methionine sulfone 11.99669588 181.040988 0 0 UCUNFLYVYCGDHP-UHFFFAOYSA-N 0 L-Tyrosine 12.85203342 181.0739061 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 D-Sorbitol 13.64636325 182.0790856 C00794 0 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB00247 L-Lathyrine 11.04949451 182.0806682 C08290 0 LIRGSTWGMWYHBN-YFKPBYRVSA-N 0 [PR] Iridotrial 4.477718947 182.0943423 C06070 LMPR0102070004 JHNAOPCUAVPDKQ-UHFFFAOYSA-N 0 Choline phosphate 14.65789673 183.0660305 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 L-Normetanephrine 8.46270712 183.0895257 C05589 0 YNYAYWLBAHXHLL-QMMMGPOBSA-N HMDB00819 L-Adrenaline 7.538138072 183.0895964 C00788 0 UCTWMZQNUQWSLP-VIFPVBQESA-N HMDB00068 Acetylpseudotropine 7.455736593 183.1260101 C12453 0 MDIDMOWWLBGYPG-UHFFFAOYSA-N 0 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate 4.57072781 184.0734995 C04535 0 OEUMAONYVQQDBW-LHOHZTISSA-N 0 7,8-diketopelargonate 4.180642175 186.0892136 0 0 LUCODFUPVSYZRC-UHFFFAOYSA-N 0 Ala-Pro 11.822001 186.1004951 0 0 WPWUFUBLGADILS-WDSKDSINSA-N 0 6-Acetamido-2-oxohexanoate 7.878128832 187.0845064 C05548 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N HMDB12150 Ala-Leu-Thr-Ala 18.27794427 187.1083484 0 0 0 0 N-Heptanoylglycine 4.599710083 187.1209344 0 0 0 HMDB13010 N-Acetylglutamine 10.4346203 188.0798004 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 Glycyl-leucine 12.26996901 188.1159948 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 N6-Acetyl-L-lysine 8.200470005 188.1160913 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 Homoarginine 22.29261108 188.1274271 C01924 0 QUOGESRFPZDMMT-YFKPBYRVSA-N HMDB00670 N6,N6,N6-Trimethyl-L-lysine 21.13997803 188.1525418 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325 2 -(Butylamido)-4-hydroxybutanoic acid 7.461816678 189.1001193 C11843 0 FWULQXYJOANGSS-UHFFFAOYSA-N 0 meso-2,6-Diaminoheptanedioate 22.37043067 190.0951237 C00680 0 GMKMEZVLHJARHF-SYDPRGILSA-N 0 a Cysteine adduct 15.53091541 191.0253401 0 0 0 0 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 13.1166795 191.0794812 0 0 0 0 6-(Allylthio)purine 8.342344411 192.0472572 C15348 0 GXEFKTJFALYILZ-UHFFFAOYSA-N 0 Carpacin 4.129800025 192.0787902 C10435 0 OTRFVHWXENKCEG-ONEGZZNKSA-N 0 Caffeine 4.828216722 194.0799961 C07481 0 RYYVLZVUVIJVGH-UHFFFAOYSA-N HMDB01847 D,L-α-methylphosphinothricin 13.11710002 195.0659658 0 0 0 0 2-Phenyl-1,3-propanediol monocarbamate 5.23869767 195.0896869 C16586 0 JQVQIZWJBLGVRW-UHFFFAOYSA-N 0 CysteineMercaptoethanol disulfide 11.49538752 197.0182176 0 0 0 0 N-Acetyl-L-histidine 8.611347283 197.0801089 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate 10.12142893 197.0801805 C12245 0 RYZCYLNZNIEFLI-UHFFFAOYSA-N 0 gamma-Glutamyl-beta-aminopropiononitrile 8.84858195 199.0957584 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 Capryloylglycine 4.577898899 201.1365498 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832 Caproylcholine 7.770865512 201.1729936 0 0 0 HMDB13224 Diethyl 2-methyl-3-oxosuccinate 4.435361125 202.0841663 C04067 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N 0 Proclavaminic acid 13.39951104 202.095241 C06658 0 NMCINKPVAOXDJH-VDTYLAMSSA-N 0 Coprine 9.729145728 202.0953694 C08271 0 OEEZRBUCLFMTLD-YFKPBYRVSA-N 0 Ile-Ala 7.459430525 202.1317487 0 0 0 0 N-α-acetyl lysine methyl ester 11.85466792 202.1318135 0 0 0 0 Leu-Ala 11.4175372 202.1318581 0 0 HSQGMTRYSIHDAC-UHFFFAOYSA-N 0 NG,NG-Dimethyl-L-arginine 21.04224984 202.1430153 C03626 0 YDGMGEXADBMOMJ-LURJTMIESA-N HMDB01539 2-acetamidoglucal 12.57941888 203.0794491 0 0 LKFJQOCOGNNTCY-UHFFFAOYSA-N 0 N2-Acetyl-L-aminoadipate 11.44500543 203.079533 C12986 0 FTTGAAZKBNZDCZ-LURJTMIESA-N 0 O-Acetylcarnitine 10.25510003 203.1157726 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 3-Butylidene-7-hydroxyphthalide 3.836067776 204.0787106 C09921 0 XLFDJKJEYMKLJX-YFHOEESVSA-N 0 L-Tryptophan 11.37126545 204.0899474 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate 4.150271098 204.1001484 C04586 0 UNVUFOXAXGOVFT-RNFRBKRXSA-N 0 N5-(L-1-Carboxyethyl)-L-ornithine 17.54010583 204.1111666 C04210 0 DEGCDQUOHKYOQM-WDSKDSINSA-N 0 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 20.04951392 204.1473809 C01259 0 ZRJHLGYVUCPZNH-MQWKRIRWSA-O HMDB01422 Indolelactate 7.996161058 205.0740932 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB00671 N-Acetyl-D-fucosamine 11.72237888 205.0950427 C15480 0 XOCCAGJZGBCJME-IANFNVNHSA-N 0 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine 7.571704144 207.0565443 C14876 0 NAYOYSKSFGMFOB-LURJTMIESA-N 0 CHES 11.4333546 207.0928178 0 0 MKWKNSIESPFAQN-UHFFFAOYSA-N 0 L-Kynurenine 10.42062649 208.084816 C00328 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 3.825969984 208.1097825 C04561 0 VDARBCCMTDKLBW-ZJUUUORDSA-N 0 MOPS 7.50223028 209.0721924 0 0 DVLFYONBTKHTER-UHFFFAOYSA-N 0 Sinapyl alcohol 4.26035336 210.089028 C02325 0 LZFOPEXOUVTGJS-ONEGZZNKSA-N HMDB13070 (-)-Jasmonic acid 4.171478882 210.1255512 C08491 LMFA02020001 ZNJFBWYDHIGLCU-HWKXXFMVSA-N 0 Phosphocreatine 15.09412214 211.0358564 C02305 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N HMDB01511 Elaeokanine C 7.322330051 211.1571331 C10592 0 JWTAWEGUCCQPAM-USWWRNFRSA-N 0 Dethiobiotin 8.723384458 214.1315547 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 gamma-Glutamyl-gamma-aminobutyraldehyde 11.90630595 216.1108339 C15700 0 JZNLEPLZUABCSQ-ZETCQYMHSA-N 0 Val-Val 12.74958333 216.1475018 0 0 KRNYOVHEKOBTEF-HTQZYQBOSA-N 0 acidomycin 4.464258342 217.0772797 0 0 CSOJYIADHHNGRM-UHFFFAOYSA-M 0 N-Acetyl-L-citrulline 13.04309364 217.1060063 C15532 0 WMQMIOYQXNRROC-LURJTMIESA-N HMDB00856 O-Propanoylcarnitine 9.048679824 217.1314152 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 gamma-L-Glutamyl-D-alanine 14.36119164 218.0902087 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 6-Hydroxytremetone 3.895423364 218.0943908 C08744 0 FHJSLVLVJPGFRY-GFCCVEGCSA-N 0 Pantothenate 8.346988864 219.1106734 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 AMCC 9.731761169 220.0517947 C11490 0 MXRPNYMMDLFYDL-YFKPBYRVSA-N 0 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 11.58642222 220.1061254 0 0 0 0 Precocene 2 3.839045563 220.1098599 C09018 0 PTIDGSWTMLSGAH-UHFFFAOYSA-N 0 N-Acetyl-D-glucosamine 11.38562222 221.0899777 C00140 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215 CAPS 8.726067708 221.1083603 0 0 PJWWRFATQTVXHA-UHFFFAOYSA-N 0 4-fluorotryptophan 10.53813341 222.0808383 0 0 DEBQMEYEKKWIKC-UHFFFAOYSA-N 0 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one 10.11086799 223.1070234 0 0 0 0 Aspidinol 4.127791121 224.1048159 C10673 0 GJRJTYFSORWKBE-UHFFFAOYSA-N 0 carbidopa 8.029691611 226.0953869 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N 0 Carnosine 15.46343189 226.1067401 C00386 0 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB00033 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 11.41437073 226.1067481 C06486 0 0 HMDB12482 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 4.126758881 226.120463 0 LMFA01170130 DCSNNHVJJADJBX-JKHSSWLHSA-N 0 Deoxycytidine 9.821994273 227.0906409 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 Traumatic acid 4.183761105 228.1359075 C16308 LMFA01170002 MAZWDMBCPDUFDJ-VQHVLOKHSA-N HMDB00933 Leu-Pro 7.607132161 228.1473756 0 0 VTJUNIYRYIAIHF-UHFFFAOYSA-N HMDB11175 L-isoleucyl-L-proline 9.323722621 228.1474346 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 N-Decanoylglycine 7.319178908 229.1675499 0 0 0 HMDB13267 N1,N8-diacetylspermidine 14.66052229 229.1789356 0 0 0 0 [SP (14:0)] 1-deoxy-tetradecasphinganine 4.392074415 229.2404156 0 LMSP01080033 WMUMHAZHWIUBPN-UONOGXRCSA-N 0 Aspartyl-L-proline 15.5359013 230.0903639 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB02335 Ala-Ala-Ala 11.63363054 231.1216892 0 0 0 0 N(alpha)-t-Butoxycarbonyl-L-leucine 4.585117832 231.1469887 C04301 0 MDXGYYOJGPFFJL-QMMMGPOBSA-N 0 O-Butanoylcarnitine 8.077142373 231.1470537 C02862 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N HMDB02013 Ile-Thr 7.523925018 232.1420897 0 0 0 0 L-Formylkynurenine 9.592067973 236.0797664 C02700 0 BYHJHXPTQMMKCA-QMMMGPOBSA-N HMDB01200 N-Acetyl-D-glucosaminate 15.80728895 237.0847351 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0 N-Glycolyl-D-glucosamine 18.65020837 237.0847785 C03146 0 KSWRTSFNOKOHBE-PNAXYBNRSA-N 0 HEPES 10.71424401 238.0983032 0 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N 0 L-Cystine 16.27363699 240.0235818 C00491 0 LEVWYRKDKASIDU-UHFFFAOYSA-N HMDB00192 Slaframine 9.182609931 240.1474031 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 D-myo-Inositol 1,2-cyclic phosphate 16.13303053 242.0191103 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 Gln-Pro 13.01940418 243.1215546 0 0 0 0 Ala-Gly-Pro 10.26043472 243.1218843 0 0 0 0 Biotin 8.560797119 244.0878018 C00120 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N HMDB00030 Ile-Asn 9.779355537 245.1377005 0 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N 0 Isovalerylcarnitine 4.361217787 245.1625017 0 0 IGQBPDJNUXPEMT-UHFFFAOYSA-N HMDB00688 2-Methylbutyroylcarnitine 7.474534571 245.1625414 0 0 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378 Lys-Val 21.34422234 245.173912 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 0 L-beta-aspartyl-L-leucine 12.6113151 246.1215267 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 N2-(D-1-Carboxyethyl)-L-arginine 13.5470538 246.1328471 C04137 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N 0 gamma-L-Glutamyl-L-cysteine 14.28081394 250.062322 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 Cycasin 11.43955002 252.0957625 C01418 0 YHLRMABUJXBLCK-LBCXAKKBSA-N 0 ubiquinol-1 3.841055552 252.1360503 0 0 0 0 [FA methyl,hydroxy,oxo(5:2/4:0)] methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate 3.808882192 254.1153121 0 LMFA01050152 GMLSPPGVFGIUKF-HWKANZROSA-N 0 L-Pyrrolysine 7.251297709 255.1578563 C16138 0 ZFOMKMMPBOQKMC-KXUCPTDWSA-N 0 Palmiticamide 3.942797784 255.256119 0 LMFA08010009 HSEMFIZWXHQJAE-UHFFFAOYSA-N HMDB12273 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 8.644892968 256.105915 C15497 0 MAKBMGXNXXXBFE-TURQNECASA-N HMDB11648 sn-glycero-3-Phosphocholine 13.8420733 257.1025147 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 2-Hexenoylcarnitine 4.087187788 257.1624841 0 0 0 HMDB13161 D-Glucono-1,5-lactone 6-phosphate 17.91920802 258.0141904 C01236 0 IJOJIVNDFQSGAB-SQOUGZDYSA-N HMDB01127 Cys-His 13.57958874 258.0789564 0 0 0 0 (1-Ribosylimidazole)-4-acetate 17.47787882 258.0850863 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 Cicutoxin 3.70622779 258.1616583 C08402 0 FQVNSJQTSOVRKZ-JNRDBWBESA-N 0 N-(3-oxooctanoyl)-L-homoserine 4.119652167 259.1419521 0 0 0 0 Hexanoylcarnitine 4.078128899 259.1783591 0 0 VVPRQWTYSNDTEA-UHFFFAOYSA-N HMDB00705 Ile-Lys 20.02373606 259.1896512 0 0 0 0 Leu-Lys 12.01966506 259.1898049 0 0 0 0 L-gamma-glutamyl-L-isoleucine 10.31181522 260.1371641 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 Ala-Asp-Gly 15.65700845 261.0963406 0 0 0 0 Gammaglutamylornithine 17.63640289 261.1324479 0 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N HMDB02248 indigo 5.030674405 262.0745542 0 0 COHYTHOBJLSHDF-BUHFOSPRSA-N 0 Thiamin 15.18730977 264.1049628 C00378 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N HMDB00235 Mukaadial 3.982148878 266.1517404 C09702 0 AMHCJQBKGMEAAJ-NZBPQXDJSA-N 0 Tributyl phosphate 3.830982208 266.1647115 C14439 0 STCOOQWBFONSKY-UHFFFAOYSA-N 0 Neuraminic acid 16.64581672 267.0954491 C06469 0 CERZMXAJYMMUDR-QBTAGHCHSA-N HMDB00830 Adenosine 8.554798855 267.096884 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 Inosine 10.52291667 268.0806863 C00294 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB00195 dihydroartemisinic acid hydroperoxide 3.882351125 268.1676045 0 0 OEKIEQQKRZJNBA-HZYXTKJYSA-N 0 Undecanoylcholine 4.290231171 271.2510577 0 0 0 HMDB13322 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.24476666 272.0299486 0 0 0 0 3-Oxo-delta4-steroid 4.004293365 272.2139736 C00619 0 MSEZLHAVPJYYIQ-UHFFFAOYSA-N 0 3-Oxosteroid 4.066238912 274.2297231 C01876 0 VMNRNUNYBVFVQI-UHFFFAOYSA-N 0 Gamma-Glutamylglutamine 15.11183336 275.1119428 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 Epsilon-(gamma-Glutamyl)-lysine 17.77826945 275.1485273 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 Glu-Glu 16.80729175 276.0959033 C01425 0 KOSRFJWDECSPRO-WDSKDSINSA-N 0 Glu-Met 8.867999988 278.0939331 0 0 SXGAGTVDWKQYCX-BQBZGAKWSA-N 0 2-Ethylhexyl phthalate 3.764584418 278.1518197 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 Linoleamide 3.951853349 279.2562386 0 LMFA08010008 SFIHQZFZMWZOJV-HZJYTTRNSA-N 0 Cys-Cys-Gly 15.43198751 281.0502575 0 0 0 0 2'-O-Methyladenosine 14.58322644 281.1122981 C04779 0 FPUGCISOLXNPPC-UHFFFAOYSA-N HMDB04326 [FA (18:1)] 9Z-octadecenamide 3.916569994 281.2720162 0 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N HMDB02117 8-Oxocoformycin 8.195005629 282.0963889 C02243 0 PICFAMQFTUCMDC-PNHWDRBUSA-N 0 Octadecanamide 3.885370009 283.2876715 C13846 LMFA08010003 LYRFLYHAGKPMFH-UHFFFAOYSA-N 0 CTAB 7.516019004 283.3239951 C11275 0 LZZYPRNAOMGNLH-UHFFFAOYSA-M 0 N4-Acetylcytidine 7.914480548 285.0958864 0 0 NIDVTARKFBZMOT-PEBGCTIMSA-N HMDB05923 Myristoylglycine 3.846097802 285.2304322 0 0 0 HMDB13250 Asn-Gly-Pro 12.80540619 286.1279905 0 0 0 0 Ile-Arg 12.01399036 287.1959654 0 0 0 0 [SP hydroxy,hydroxy,methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 3.886302219 287.2460694 0 LMSP01080049 SEUBYHFHBZVRCC-QGAIPKOMSA-N 0 [ST (2:0)] 5alpha-androstane-3,17-dione 4.025566678 288.2090939 C00674 LMST02020055 RAJWOBJTTGJROA-PLFHKJOISA-N HMDB00899 Ophthalmicacid 13.40338609 289.1275974 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB05765 Asp-Arg 17.79343041 289.1386024 0 0 0 0 γ-glutamyl-S-t-propenylcysteine 11.32039583 290.0938953 0 0 0 0 Ala-Asn-Ser 16.6025667 290.1228333 0 0 0 0 ML-236C 3.847104441 290.1883527 C14043 0 NXIASLUNMKAUTN-WFKFIOEPSA-N 0 [ST hydrox] 3alpha-hydroxy-5alpha-androstan-17-one 3.869283295 290.2246654 C00523 LMST02020001 QGXBDMJGAMFCBF-HLUDHZFRSA-N HMDB00031 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 3.853114421 293.1990664 C04875 0 LGXDICLRWHYEIS-UHFFFAOYSA-N 0 [SP (3:0)] sphinga-4E,8E,10E-trienine 3.946824443 295.2508483 0 LMSP01080013 PZVYDNWEQXJZPQ-IYAOGOEGSA-N 0 [FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid 3.717260013 296.235071 C14762 LMFA01050349 HNICUWMFWZBIFP-IRQZEAMPSA-N HMDB06939 5'-methylthioformycin 7.455627738 297.0895434 0 0 MKHSXTZLSSHHQZ-KYWMRQPGSA-N 0 5'-Methylthioadenosine 6.009649997 297.0896422 C00170 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB01173 1-methylguanosine 9.519191488 297.1073015 0 0 UTAIYTHAJQNQDW-VTHZCTBJSA-N HMDB01563 Psicofuranin 9.122195774 297.1073363 C05342 0 BNZYRKVSCLSXSJ-IOSLPCCCSA-N 0 3-Ketosphingosine 3.879101181 297.2667126 C06121 LMSP01010002 VWTPJNGTEYZXFV-ZWKQNVPVSA-N 0 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 10.24585139 299.1133886 0 LMGP01050044 RYCNUMLMNKHWPZ-UHFFFAOYSA-N 0 [SP] Sphing-4-enine 4.579385613 299.2823812 C00319 LMSP01010001 WWUZIQQURGPMPG-KRWOKUGFSA-N HMDB00252 Farrerol 7.455631892 300.0997629 C09734 LMPK12140302 DYHOLQACRGJEHX-ZDUSSCGKSA-N 0 [SP amino(18:0/2:0)] 2S-aminooctadecane-1,3R-diol 7.51312222 301.2982543 0 LMSP01080055 OTKJDMGTUTTYMP-ROUUACIJSA-N 0 Glu-Arg 17.8030972 303.1544082 0 0 0 0 Convicine 18.7676668 305.0860509 C08430 0 JJWYIMQKLTVAGZ-SYCVNHKBSA-N 0 Ala-Asp-Cys 16.82515889 307.0837838 0 0 0 0 Glu-Cys-Gly 15.58331231 307.0839912 0 0 0 0 14-Dihydroxycornestin 3.80880444 308.126089 C08483 0 ILMHTGUGRLGMCR-LRIVTRFWSA-N 0 psicoselysine 20.78304172 308.1584596 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 5-O-Methylembelin 3.741424442 308.1988007 C10373 0 KHBJLRRAMCJZLZ-UHFFFAOYSA-N 0 N2-N2-Dimethylguanosine 8.168134774 311.1229673 0 0 RSPURTUNRHNVGF-IOSLPCCCSA-N HMDB04824 Montanin A 3.844081099 312.1362506 C09136 0 CZGWUKXZLUIKBU-IUYNRSMJSA-N 0 FA oxo(19:0) 3.746481103 312.2661091 0 LMFA01060128 PEBIXVCZWGYSTN-UHFFFAOYSA-N 0 Lys-Ala-Pro 22.39138862 314.1949992 0 0 0 0 [SP hydrox] 4-hydroxysphinganine 7.552368037 317.2930061 C12144 LMSP01030001 AERBNCYCJBRYDG-KSZLIROESA-N HMDB04610 Ala-Ala-Ala-Ser 17.48497213 318.1537583 0 0 0 0 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.95606537 321.0997537 C04544 0 HKBNQXMLSMKLJV-BQBZGAKWSA-N 0 homodihydrocapsaicin 3.865197771 321.230562 0 0 AKDLSISGGARWFP-UHFFFAOYSA-N 0 Rapanone 3.753492211 322.2143688 C10399 0 AMKNOBHCKRZHIO-UHFFFAOYSA-N 0 CMP 16.0951472 323.0520392 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 Dinor-PGE2 3.834052209 324.1937904 0 LMFA03010210 KEULKCWSUHLQGJ-ZRXREZFBSA-N 0 [FA methoxy,hydroxy(18:2)] octadecadienoic acid 3.805827789 326.2457008 0 LMFA01080002 FPDXRJMUHIDIMS-FVIOEUFFSA-N 0 3',5'-Cyclic AMP 9.381386227 329.0528131 C00575 0 IVOMOUWHDPKRLL-KQYNXXCUSA-N HMDB00058 6-Keto-decanoylcarnitine 4.531434486 329.2204213 0 0 0 HMDB13202 MG(0:0/16:0/0:0) 3.861226671 330.2769153 0 LMGL01010025 BBNYCLAREVXOSG-UHFFFAOYSA-N HMDB11533 dAMP 12.56911248 331.0681294 C00360 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N HMDB00905 Melochinone 4.56261389 331.1572404 C10727 0 DNBWHNVLJOVDJI-UHFFFAOYSA-N 0 Ala-Thr-Ala-Ala 12.36967095 332.1698723 0 0 0 0 NMNH 16.02908876 336.0726073 0 0 0 0 Sojagol 4.697444534 336.0993037 C10529 LMPK12090012 GSAVLDZAGYKJSO-UHFFFAOYSA-N 0 Asn-Cys-Cys 11.13881243 338.071237 0 0 0 0 1-Caffeoyl-4-deoxyquinic acid 14.65019167 338.1006588 C10432 0 IQRPXVABWMLCMZ-LOMYTOQZSA-N 0 Esculin 15.54686534 340.0791904 C09264 0 XHCADAYNFIFUHF-TVKJYDDYSA-N 0 Ile-Ile-Pro 12.36763475 341.2316591 0 0 0 0 Ala-Ala-Ala-Asp 14.28224453 346.148728 0 0 0 0 Asp-Gly-Arg 17.38000014 346.1599302 0 0 0 0 Ile-Lys-Ser 17.178125 346.2214134 0 0 0 0 AMP 13.559076 347.0632299 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 Glu-Thr-Thr 17.02681953 349.1483826 0 0 0 0 15-Keto-prostaglandinE2 3.92670222 350.2092956 C04707 LMFA03010030 YRTJDWROBKPZNV-KMXMBPPJSA-N HMDB03175 Arbutin 6-phosphate 15.48110916 352.0553425 C06187 0 FBHYCDOVYMVLEN-RMPHRYRLSA-N 0 4-Methylumbelliferone glucuronide 13.55745002 352.0800052 C11584 0 ARQXEQLMMNGFDU-JHZZJYKESA-N 0 Methyl acetyl ricinoleate 3.698153314 354.2766747 C12280 0 CMOYPQWMTBSLJK-KAMYIIQDSA-N 0 Ile-Lys-Pro 20.44234704 356.2422411 0 0 0 0 Glu-Met-Ser 12.09480133 365.1256949 0 0 0 0 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 4.746463369 368.3445047 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N 0 [SP] Pramanicin 3.842081095 369.2150542 0 LMSP01080048 BOWRHOKHYKPEAR-YRMVZDNFSA-N 0 Glu-Ala-Arg 13.5642028 374.1913373 0 0 0 0 Riboflavin 8.036040285 376.1382807 C00255 0 AUNGANRZJHBGPY-SCRDCRAPSA-N HMDB00244 Millettone 4.499256897 378.1098533 C10506 LMPK12060020 TXNSUHKZCOMFPN-MOPGFXCFSA-N 0 Ala-Ala-Asp-Cys 17.09663641 378.120704 0 0 0 0 Ibuprofenacylglucuronide 5.051637845 382.162281 0 0 ABOLXXZAJIAUGR-JPMMFUSZSA-N HMDB10343 N-Acetyllactosamine 13.17491803 383.1426429 C00611 0 KFEUJDWYNGMDBV-LODBTCKLSA-N HMDB01542 Thr-Thr-Tyr 9.979600109 383.1694002 0 0 0 0 S-Adenosyl-L-homocysteine 13.04656796 384.1217749 C00021 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N HMDB00939 Bis(2-ethylhexyl)phthalate 3.658897773 390.2774398 C03690 0 BJQHLKABXJIVAM-UHFFFAOYSA-N 0 Ala-Asp-Pro-Pro 12.98983959 398.1801454 0 0 0 0 Glu-Arg-Pro 13.33949161 400.2074471 0 0 0 0 Met-Met-Met 14.1216529 411.1312983 0 0 0 0 Ala-Met-Thr-Pro 8.661695862 418.1888082 0 0 0 0 Diisononyl phthalate 3.679994439 418.308799 C15221 0 HBGGXOJOCNVPFY-UHFFFAOYSA-N 0 Ala-Leu-Met-Ser 8.822794041 420.2039875 0 0 0 0 Thiamin diphosphate 14.11000426 424.036855 C00068 0 AYEKOFBPNLCAJY-UHFFFAOYSA-O HMDB01372 [PC(12:4)] 1-hexyl-2-hexyl-sn-glycero-3-phosphocholine 4.554961141 425.2907876 0 LMGP01040078 IQYIEYGHUQSRSF-HXUWFJFHSA-N 0 Asp-Cys-Cys-Ser 16.93600006 426.0879143 0 0 0 0 Ala-Lys-Asn-Pro 11.25324164 428.2381483 0 0 0 0 Ala-Lys-Asp-Pro 13.62084868 429.2223901 0 0 0 0 Asn-Val-Asn-Ser 8.75193339 432.1960872 0 0 0 0 Cys-Leu-Cys-Pro 10.61401672 434.1664545 0 0 0 0 Asp-Met-Asp-Gly 15.80163761 436.1266439 0 0 0 0 Riboflavin cyclic-4',5'-phosphate 11.22943734 438.0940836 C16071 0 CVZKYDYRJQYYDJ-SCRDCRAPSA-N 0 Asp-Thr-Cys-Cys 16.47900446 440.1034143 0 0 0 0 Folate 16.80055567 441.1398318 C00504 0 OVBPIULPVIDEAO-LBPRGKRZSA-N HMDB00121 Delcosine 3.691124454 453.2729069 C08676 0 BMZNJVXOLCBDPZ-AXCJZLSHSA-N 0 Arg-Asp-Asp-Gly 17.72828776 461.1869068 0 0 0 0 Asn-Lys-Cys-Cys 13.08682584 466.1668757 0 0 0 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 4.390986082 467.3013195 C04230 LMGP01050012 VXUOFDJKYGDUJI-OAQYLSRUSA-N HMDB10379 Asn-Glu-Ile-Pro 13.50670132 471.2333816 0 0 0 0 CMP-N-trimethyl-2-aminoethylphosphonate 14.02570843 472.1129171 C05674 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O 0 [PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 4.230449973 479.3375784 C04230 LMGP01070006 HTZINLFNXLXRBC-CQLBIITFSA-N HMDB10407 [PC methyl(15:2)] 1-pentadecyl-2-methyl-sn-glycero-3-phosphocholine 7.399110413 481.3525764 0 LMGP01040028 YFKQSGPKSFGFFO-UHFFFAOYSA-N 0 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.301229448 481.3527255 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N 0 Asp-Gln-Gln-Pro 21.38154161 486.2067196 0 0 0 0 Glu-Lys-Asp-Pro 13.30717358 487.2283731 0 0 0 0 5-Methyltetrahydropteroylpentaglutamate 20.09322238 487.6784544 0 0 WNRFVFOPCUPRFK-JPUKBXPDSA-N HMDB02148 CDP-choline 14.99261814 488.1075763 C00307 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N HMDB01413 Cys-Lys-Cys-His 20.09873606 489.1830152 0 0 0 0 LysoPC(16:1(9Z)) 4.27254164 493.3172024 C04230 LMGP01050022 LFUDDCMNKWEORN-ZXEGGCGDSA-N HMDB10383 LysoPC(16:0) 4.270967865 495.3323462 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 [PC(16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 7.303348584 495.3324836 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 Asp-Thr-His-His 13.4824501 508.2024448 0 0 0 0 Asp-Thr-Trp-Pro 13.85955692 517.2163191 0 0 0 0 LysoPC(18:1) 4.181914109 521.3483506 0 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N 0 LysoPC(18:1(11Z)) 7.313981459 521.3487239 C04230 0 PZRFVAHZNWPPAC-VBKSFVIKSA-N HMDB10385 Asn-Leu-Asn-Tyr 15.586989 522.2432131 0 0 0 0 1-4-beta-D-Glucan 3.561167789 536.1592245 C00760 0 LRQOQMWIEDQCHM-XCJASTIHSA-N HMDB06944 Cys-Lys-Phe-Trp 23.85022193 582.263268 0 0 0 0 CHAPS 8.066832309 614.3958087 C11321 0 UMCMPZBLKLEWAF-BCTGSCMUSA-N 0 NAD+ 13.73316939 663.1090393 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 SM(d32:1) 3.965279155 674.5362897 0 LMSP03010035 RPTUKVYGSPDHGQ-PSALXKTOSA-N 0 SM(d34:1) 3.934391041 702.5675857 0 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N 0 PE(P-36:4) 3.646169968 723.5208579 C00350 0 XLBRCASDZDRYLA-FWMGDSTOSA-N HMDB09150 Spinosyn A 3.537824453 731.4620159 C11054 0 SRJQTHAZUNRMPR-UYQKXTDMSA-N 0 PC(32:1) 3.716104147 731.5451701 C00157 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N HMDB07872 PC(P-34:0) 3.713572205 745.5990095 0 LMGP01030030 ZGOGLUJRGBOVEK-IIKIFWEUSA-N HMDB11208 PC(34:2) 3.708469454 757.5607479 0 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N 0 PA(P-42:2) 3.748830583 768.6042201 0 LMGP10030084 BPQKJRVLHXEGQX-HRFNLXICSA-N 0 PC(36:2) 3.682086097 785.5928845 0 LMGP01040060 RXVOSONMLRHQRN-UNGCUCNDSA-N 0 Acetyl-CoA 11.98739039 809.1270235 C00024 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N HMDB01206 SM(d18:1/24:1(15Z)) 3.808030574 812.6775216 C00550 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O HMDB12107 Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide 12.00457221 814.1434825 C04900 0 AEYXZGCDWDUIKX-OFFAAIFBSA-N 0 Vincristine 4.954369701 824.3988849 C07204 0 OGWKCGZFUXNPDA-XQKSVPLYSA-N 0 METABOLITES_END #END