#METABOLOMICS WORKBENCH kpaglia_20210211_152210_mwtab DATATRACK_ID:2479 STUDY_ID:ST001702 ANALYSIS_ID:AN002773 PROJECT_ID:000000 VERSION 1 CREATED_ON February 17, 2021, 9:25 am #PROJECT PR:PROJECT_TITLE A cross-sectional study of functional and metabolic changes during aging through PR:PROJECT_TITLE the lifespan in male mice PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY Aging is associated with distinct phenotypical, physiological, and functional PR:PROJECT_SUMMARY changes, leading to the onset of disease and death. The progression of PR:PROJECT_SUMMARY aging-related traits varies widely among individuals, influenced by their PR:PROJECT_SUMMARY environment, lifestyle, and genetics. In this study, we performed physiologic PR:PROJECT_SUMMARY and functional tests cross-sectionally throughout the entire lifespan of male PR:PROJECT_SUMMARY C57BL/6N mice. In parallel, metabolomics analyses in serum, brain, liver, heart, PR:PROJECT_SUMMARY and skeletal muscle were also performed to identify signatures associated with PR:PROJECT_SUMMARY frailty and age-dependent functional decline. Our findings indicate that the PR:PROJECT_SUMMARY decline in gait speed as a function of age and frailty is associated with PR:PROJECT_SUMMARY dramatic increases in the energetic cost of physical activity and decreases in PR:PROJECT_SUMMARY working capacity. Aging and functional decline prompt organs to rewire their PR:PROJECT_SUMMARY substrate selection and metabolism towards redox-related pathways, mainly in PR:PROJECT_SUMMARY liver and heart. Collectively, the data provide a framework to further PR:PROJECT_SUMMARY understand and characterize processes of aging at the individual and organ PR:PROJECT_SUMMARY levels. PR:INSTITUTE National Institutes of Health PR:DEPARTMENT Experimental Gerontology Section and Translational Gerontology Branch PR:LABORATORY NIA PR:LAST_NAME de Cabo PR:FIRST_NAME Rafael PR:ADDRESS 251 Bayview Blvd. Suite 100/Room 5C214. Baltimore, MD 21224 PR:EMAIL deCaboRa@grc.nia.nih.gov PR:PHONE 1-410-558-8510 PR:FUNDING_SOURCE Intramural Research Program of the National Institute on Aging, NIH #STUDY ST:STUDY_TITLE A cross-sectional study of functional and metabolic changes during aging through ST:STUDY_TITLE the lifespan in male mice (Heart) part-IV ST:STUDY_SUMMARY Aging is associated with distinct phenotypical, physiological, and functional ST:STUDY_SUMMARY changes, leading to the onset of disease and death. The progression of ST:STUDY_SUMMARY aging-related traits varies widely among individuals, influenced by their ST:STUDY_SUMMARY environment, lifestyle, and genetics. In this study, we performed physiologic ST:STUDY_SUMMARY and functional tests cross-sectionally throughout the entire lifespan of male ST:STUDY_SUMMARY C57BL/6N mice. In parallel, metabolomics analyses in serum, brain, liver, heart, ST:STUDY_SUMMARY and skeletal muscle were also performed to identify signatures associated with ST:STUDY_SUMMARY frailty and age-dependent functional decline. Our findings indicate that the ST:STUDY_SUMMARY decline in gait speed as a function of age and frailty is associated with ST:STUDY_SUMMARY dramatic increases in the energetic cost of physical activity and decreases in ST:STUDY_SUMMARY working capacity. Aging and functional decline prompt organs to rewire their ST:STUDY_SUMMARY substrate selection and metabolism towards redox-related pathways, mainly in ST:STUDY_SUMMARY liver and heart. Collectively, the data provide a framework to further ST:STUDY_SUMMARY understand and characterize processes of aging at the individual and organ ST:STUDY_SUMMARY levels. ST:INSTITUTE National Institutes of Health ST:DEPARTMENT NIA ST:LABORATORY Experimental Gerontology Section and Translational Gerontology Branch ST:LAST_NAME de Cabo ST:FIRST_NAME Rafael ST:ADDRESS 251 Bayview Blvd. Suite 100/Room 5C214. Baltimore, MD 21224 ST:EMAIL deCaboRa@grc.nia.nih.gov ST:PHONE 1-410-558-8510 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - 18_heart_018 Age:young RAW_FILE_NAME=160329dngsa01_3.cdf SUBJECT_SAMPLE_FACTORS - 22_heart_022 Age:young RAW_FILE_NAME=160329dngsa02_3.cdf SUBJECT_SAMPLE_FACTORS - 25_heart_025 Age:young RAW_FILE_NAME=160329dngsa03_2.cdf SUBJECT_SAMPLE_FACTORS - 13_heart_013 Age:young RAW_FILE_NAME=160329dngsa04_2.cdf SUBJECT_SAMPLE_FACTORS - 24_heart_024 Age:young RAW_FILE_NAME=160329dngsa05_2.cdf SUBJECT_SAMPLE_FACTORS - 23_heart_023 Age:young RAW_FILE_NAME=160329dngsa06_2.cdf SUBJECT_SAMPLE_FACTORS - 4_heart_004 Age:mid age RAW_FILE_NAME=160329dngsa07_2.cdf SUBJECT_SAMPLE_FACTORS - 5_heart_005 Age:mid age RAW_FILE_NAME=160329dngsa08_2.cdf SUBJECT_SAMPLE_FACTORS - 16_heart_016 Age:young RAW_FILE_NAME=160329dngsa09_2.cdf SUBJECT_SAMPLE_FACTORS - 7_heart_007 Age:young RAW_FILE_NAME=160329dngsa10_2.cdf SUBJECT_SAMPLE_FACTORS - 26_heart_026 Age:young RAW_FILE_NAME=160329dngsa11_3.cdf SUBJECT_SAMPLE_FACTORS - 17_heart_017 Age:young RAW_FILE_NAME=160329dngsa12_2.cdf SUBJECT_SAMPLE_FACTORS - 21_heart_021 Age:young RAW_FILE_NAME=160329dngsa13_2.cdf SUBJECT_SAMPLE_FACTORS - 1_heart_001 Age:young RAW_FILE_NAME=160329dngsa14_2.cdf SUBJECT_SAMPLE_FACTORS - 27_heart_027 Age:old RAW_FILE_NAME=160329dngsa15_2.cdf SUBJECT_SAMPLE_FACTORS - 8_heart_008 Age:old RAW_FILE_NAME=160329dngsa16_2.cdf SUBJECT_SAMPLE_FACTORS - 9_heart_009 Age:old RAW_FILE_NAME=160329dngsa17_2.cdf SUBJECT_SAMPLE_FACTORS - 6_heart_006 Age:old RAW_FILE_NAME=160329dngsa18_2.cdf SUBJECT_SAMPLE_FACTORS - 29_heart_029 Age:old RAW_FILE_NAME=160329dngsa19_2.cdf SUBJECT_SAMPLE_FACTORS - 15_heart_015 Age:old RAW_FILE_NAME=160329dngsa20_2.cdf SUBJECT_SAMPLE_FACTORS - 11_heart_011 Age:old RAW_FILE_NAME=160329dngsa21_3.cdf SUBJECT_SAMPLE_FACTORS - 19_heart_019 Age:mid age RAW_FILE_NAME=160329dngsa22_2.cdf SUBJECT_SAMPLE_FACTORS - 30_heart_030 Age:mid age RAW_FILE_NAME=160329dngsa23_2.cdf SUBJECT_SAMPLE_FACTORS - 20_heart_020 Age:old RAW_FILE_NAME=160329dngsa24_2.cdf SUBJECT_SAMPLE_FACTORS - 14_heart_014 Age:mid age RAW_FILE_NAME=160329dngsa25_1.cdf SUBJECT_SAMPLE_FACTORS - 3_heart_003 Age:old RAW_FILE_NAME=160329dngsa26_1.cdf SUBJECT_SAMPLE_FACTORS - 10_heart_010 Age:mid age RAW_FILE_NAME=160329dngsa27_2.cdf SUBJECT_SAMPLE_FACTORS - 2_heart_002 Age:old RAW_FILE_NAME=160329dngsa28_1.cdf SUBJECT_SAMPLE_FACTORS - 12_heart_012 Age:mid age RAW_FILE_NAME=160329dngsa29_1.cdf SUBJECT_SAMPLE_FACTORS - 28_heart_028 Age:old RAW_FILE_NAME=160329dngsa30_2.cdf #COLLECTION CO:COLLECTION_SUMMARY Tissues were collected from perfused mouse and flash frozen in liquid nitrogen. CO:COLLECTION_SUMMARY Samples stored at -80 degrees. CO:SAMPLE_TYPE Heart #TREATMENT TR:TREATMENT_SUMMARY Healthy mice are divided based on their ages. 3 groups are presented: - Young TR:TREATMENT_SUMMARY (n=12): <15 mo-old - Mid (n=7): 15 to 20 mo-old - Old (n=11): >20 mo-old #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of Mammalian Tissue Samples: Lungs/Muscle/Heart 1. References: Fiehn SP:SAMPLEPREP_SUMMARY O, Kind T (2006) Metabolite profiling in blood plasma. In: Metabolomics: Methods SP:SAMPLEPREP_SUMMARY and Protocols. Weckwerth W (ed.), Humana Press, Totowa NJ (in press) 2.Starting SP:SAMPLEPREP_SUMMARY material: Mammalian tissue: Lung/Muscle/Heart: Whole tissue sample is prepared SP:SAMPLEPREP_SUMMARY OR stein mill whole tissue sample and weigh 50mL aliquot. 3. Equipment: SP:SAMPLEPREP_SUMMARY Centrifuge (Eppendorf 5415 D) Calibrated pipettes 1-200?l and 100-1000?l SP:SAMPLEPREP_SUMMARY Eppendorf tubes 2ml, uncoloured (Cat. No. 022363204) Centrifuge tubes, various SP:SAMPLEPREP_SUMMARY sizes, polypropylene Eppendorff Tabletop Centrifuge (Proteomics core Lab.) SP:SAMPLEPREP_SUMMARY ThermoElectron Neslab RTE 740 cooling bath at –20°C MiniVortexer (VWR) SP:SAMPLEPREP_SUMMARY Orbital Mixing Chilling/Heating Plate (Torrey Pines Scientific Instruments) SP:SAMPLEPREP_SUMMARY Speed vacuum concentration system (Labconco Centrivap cold trap) Turex mini SP:SAMPLEPREP_SUMMARY homogenizer 4. Chemicals Acetonitrile, LCMS grade (JT Baker; Cat. No.9829-02) SP:SAMPLEPREP_SUMMARY Isopropanol, HPLC grade (JT Baker; Cat. No. 9095-02) Crushed ice pH paper 5-10 SP:SAMPLEPREP_SUMMARY (EMD Chem. Inc.) Nitrogen line with pipette tip 18 M? pure water (Millipore) 5. SP:SAMPLEPREP_SUMMARY Procedure Preparation of extraction mix and material before experiment: Switch SP:SAMPLEPREP_SUMMARY on bath to pre-cool at –20°C (±2°C validity temperature range) Check pH of SP:SAMPLEPREP_SUMMARY acetonitrile and isopropanol (pH7) using wetted pH paper Make the extraction SP:SAMPLEPREP_SUMMARY solution by missing acetonitrile, isopropanol and water in proportions 3 : 3 : 2 SP:SAMPLEPREP_SUMMARY Rinse the extraction solution for 5 min with nitrogen. Make sure that the SP:SAMPLEPREP_SUMMARY nitrogen line was flushed out of air before using it for degassing the SP:SAMPLEPREP_SUMMARY extraction solvent solution Sample Preparation Weigh 50 mg tissue sample in to a SP:SAMPLEPREP_SUMMARY 25 ml conical polypropylene centrifuge tube. Add 2.5mL extraction solvent to the SP:SAMPLEPREP_SUMMARY tissue sample and homogenize for 45 seconds ensuring that sample resembles a SP:SAMPLEPREP_SUMMARY powder. In between samples, clean the homogenizer in solutions of methanol, SP:SAMPLEPREP_SUMMARY acetone, water, and the extraction solvent. Centrifuge the samples at 2500 rpm. SP:SAMPLEPREP_SUMMARY for 5 minutes. Aliquot 2 X 500µl supernatant, one for analysis and one for a SP:SAMPLEPREP_SUMMARY backup sample. Store backup aliquot in the -20°C freezer. Evaporate one 500µl SP:SAMPLEPREP_SUMMARY aliquot of the sample in the Labconco Centrivap cold trap concentrator to SP:SAMPLEPREP_SUMMARY complete dryness The dried aliquot is then re-suspended with 500?l 50% SP:SAMPLEPREP_SUMMARY acetonitrile (degassed as given) Centrifuge for 2 min at 14000 rcf using the SP:SAMPLEPREP_SUMMARY centrifuge Eppendorf 5415. Remove supernatant to a new Eppendorff tube. SP:SAMPLEPREP_SUMMARY Evaporate the supernatant to dryness in the the Labconco Centrivap cold trap SP:SAMPLEPREP_SUMMARY concentrator. Submit to derivatization. The residue should contain membrane SP:SAMPLEPREP_SUMMARY lipids because these are supposedly not soluble enough to be found in the 50% SP:SAMPLEPREP_SUMMARY acetonitrile solution. Therefore, this ‘membrane residue’ is now taken for SP:SAMPLEPREP_SUMMARY membrane lipidomic fingerprinting using the nanomate LTQ ion trap mass SP:SAMPLEPREP_SUMMARY spectrometer. Likely, a good solvent to redissolve the membrane lipids is e.g. SP:SAMPLEPREP_SUMMARY 75% isopropanol (degassed as given above). If the ‘analysis’ aliquot is to SP:SAMPLEPREP_SUMMARY be used for semi lipophilic compounds such as tyrosine pathway intermediates SP:SAMPLEPREP_SUMMARY (incl. dopamine, serotonine etc, i.e. polar aromatic compounds), then these are SP:SAMPLEPREP_SUMMARY supposedly to be found together with the ‘GCTOF’ aliquot. We can assume that SP:SAMPLEPREP_SUMMARY this mixture is still too complex for Agilent chipLCMS. Therefore, in order to SP:SAMPLEPREP_SUMMARY develop and validate target analysis for such aromatic compounds, we should use SP:SAMPLEPREP_SUMMARY some sort of Solid Phase purification. We re-suspend the dried ‘GCTOF’ SP:SAMPLEPREP_SUMMARY aliquot in 300 ?l water (degassed as before) to take out sugars, aliphatic amino SP:SAMPLEPREP_SUMMARY acids, hydroxyl acids and similar logP compounds. The residue should contain our SP:SAMPLEPREP_SUMMARY target aromatics .We could also try to adjust pH by using low concentration SP:SAMPLEPREP_SUMMARY acetate or phosphate buffer. The residue could then be taken up in 50% SP:SAMPLEPREP_SUMMARY acetonitrile and used for GCTOF and Agilent chipMS experiments. The other SP:SAMPLEPREP_SUMMARY aliquot should be checked how much of our target compounds would actually be SP:SAMPLEPREP_SUMMARY found in the ‘sugar’ fraction. 6. Problems To prevent contamination SP:SAMPLEPREP_SUMMARY disposable material is used. Control pH from extraction mix. 7. Quality SP:SAMPLEPREP_SUMMARY assurance For each sequence of sample extractions, perform one blank negative SP:SAMPLEPREP_SUMMARY control extraction by applying the total procedure (i.e. all materials and SP:SAMPLEPREP_SUMMARY plastic ware) without biological sample. 8. Disposal of waste Collect all SP:SAMPLEPREP_SUMMARY chemicals in appropriate bottles and follow the disposal rules. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Primary metabolism by GCTOF CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Gerstel CIS4 –with dual MPS Injector/ Agilent 6890 GC- Pegasus III TOF MS CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco MS:MS_COMMENTS ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature MS:MS_COMMENTS between gas chromatograph and mass spectrometer is set to 280°C. Electron MS:MS_COMMENTS impact ionization at 70V is employed with an ion source temperature of 250°C. MS:MS_COMMENTS Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples 18_heart_018 22_heart_022 25_heart_025 13_heart_013 24_heart_024 23_heart_023 4_heart_004 5_heart_005 16_heart_016 7_heart_007 26_heart_026 17_heart_017 21_heart_021 1_heart_001 27_heart_027 8_heart_008 9_heart_009 6_heart_006 29_heart_029 15_heart_015 11_heart_011 19_heart_019 30_heart_030 20_heart_020 14_heart_014 3_heart_003 10_heart_010 2_heart_002 12_heart_012 28_heart_028 Factors Age:young Age:young Age:young Age:young Age:young Age:young Age:mid age Age:mid age Age:young Age:young Age:young Age:young Age:young Age:young Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:mid age Age:mid age Age:old Age:mid age Age:old Age:mid age Age:old Age:mid age Age:old xylulose NIST 233 810 509 111 520 313 387 533 237 328 440 584 404 593 749 631 475 160 484 716 249 774 319 769 174 368 316 584 439 1266 xylonolactone NIST 456 294 654 534 501 288 452 435 488 371 502 595 1126 683 448 646 404 371 567 557 816 374 436 447 598 722 304 1275 325 534 xylitol 3146 1965 1996 1988 1338 2247 1398 1267 2668 1498 2574 3797 2236 2403 1572 1233 1199 1656 2074 3340 2141 3068 5218 3914 2349 2044 1319 928 892 5334 xanthosine 187 157 139 93 149 219 177 209 112 262 233 191 168 119 181 176 167 140 230 116 129 205 153 227 163 111 219 201 210 129 xanthine 9208 4976 5897 7226 6712 6501 7369 8091 5624 7885 5531 17045 5103 6287 11495 7438 9858 7528 9675 6530 8117 7180 7632 10220 11617 9754 9286 5842 6826 8019 valine 25816 20908 25474 24756 26181 28270 28360 31301 18154 29100 22128 39310 25547 19310 19362 36257 36419 39073 29165 30135 36045 23789 27730 25544 37068 25704 39516 30408 26793 39036 uridine 6824 9137 7224 8462 4121 5471 5460 7539 7210 5044 5095 10257 10141 8467 4665 6120 9301 3912 3532 6334 4883 8688 9834 7020 7159 3038 9084 10408 4575 9125 uric acid 1365 678 527 1781 966 820 566 1224 759 730 369 2901 395 590 1063 1086 1117 2985 2660 360 1381 647 1334 803 1489 1703 1203 353 1198 166 urea 63643 101649 129244 159977 157801 141314 133792 115772 106543 131735 108794 139533 165692 98266 151238 102148 158741 239139 198981 114502 170912 106444 161417 160489 201165 151947 161258 132555 103370 225786 uracil 4447 3336 3811 2750 3258 3408 2973 3426 3158 3249 3135 3881 4800 3199 8503 4946 5726 4954 3270 5362 5607 2798 2143 6039 4672 4043 3610 4656 4179 8549 UDP GlcNAc 631 396 334 508 377 476 608 773 299 301 673 523 724 604 678 815 493 715 677 375 347 559 347 326 514 714 569 976 374 751 UDP-glucuronic acid 469 550 435 487 368 475 476 546 392 475 424 266 542 459 473 431 633 440 654 266 390 515 536 351 334 531 299 641 360 817 tyrosine 15770 15222 12880 19731 13946 12395 18601 18206 13348 18663 9527 25108 16532 19102 23281 14355 24798 16860 19005 13010 24899 20703 23868 20598 20772 15963 28167 18115 11541 34055 tryptophan 2878 3427 1747 3917 3432 3170 4620 3610 2386 4056 1625 4255 3167 3880 4813 3591 5787 4554 5174 2527 7338 3330 4568 3314 3500 2057 7322 3362 3858 6491 trans-4-hydroxy-L-proline 231 288 426 191 359 263 286 356 351 480 281 284 251 270 317 277 284 263 267 362 218 243 290 276 220 370 240 338 362 395 tocopherol alpha- 2965 2612 3733 3928 2279 1860 2347 1249 3819 1672 2073 3961 2357 2397 2068 821 1381 2093 2958 2809 1254 2914 2897 2837 2515 3362 2187 1470 2551 1684 thymine 263 386 402 224 442 271 199 549 216 252 478 144 364 236 362 240 373 259 374 386 237 245 182 189 230 460 248 386 249 365 thymidine 330 301 504 156 582 300 260 246 211 176 430 235 355 206 361 296 275 317 272 116 321 161 173 204 153 286 169 300 189 568 threonine 16856 16740 17799 17325 20646 16854 18436 14463 14076 14471 14141 19023 35799 16364 13253 16123 20129 20626 22686 18125 16247 13916 15788 16878 20331 17819 17470 14534 13595 18462 threonic acid 11111 8900 5059 12204 4315 8808 12676 25121 13828 12088 6898 12999 10143 13164 9082 13979 12046 13468 9914 5517 14249 4130 15026 8376 17814 15926 10551 29149 11607 19012 terephthalic acid 386 317 260 307 290 358 392 244 418 316 353 263 342 413 373 384 361 473 379 374 419 384 391 291 358 334 276 177 559 311 taurine 980776 1258258 1433052 1229029 1307681 1545892 380754 1289123 1084195 1414029 1479148 555284 1014056 1321139 1363458 963954 1445797 851810 1030097 1152172 739122 1459216 291879 997329 440915 1308382 1341005 1447951 782938 1299481 sulfuric acid 3858 2608 7564 3784 7909 6065 1164 10169 2369 2579 4592 5920 3126 1131 3715 3412 4894 1794 1735 7446 1852 5756 1431 2266 3506 9464 5444 9193 1813 9697 sucrose 676 10501 1260 1153 1474 997 3006 538 1627 8507 2277 2995 260 123 242 797 1105 403 4351 735 808 1552 25279 398 2075 294 845 564 4506 60007 succinic acid 415 510 776 398 426 468 482 857 683 351 440 341 982 964 643 1038 405 823 770 756 1062 547 866 376 528 519 160 1016 1150 455 stearic acid 253510 194794 261374 212679 236899 226437 284696 281621 266149 259470 209639 289915 213350 299903 343328 281766 274530 263284 259310 312634 237426 217183 243538 246884 266480 258634 276060 270232 264398 345147 squalene 4564 2780 5371 3649 3808 2013 3941 928 4366 4838 4060 1492 3300 4336 2018 2386 1475 3296 3657 3496 3854 3035 4333 3207 3494 3229 2439 1173 3854 1368 sorbitol 920 375 999 5322 545 509 669 1288 355 428 536 334 408 402 681 541 789 340 1498 311 556 860 937 309 623 447 873 996 518 533 sophorose 353 487 258 224 296 145 414 179 405 361 400 268 327 391 411 395 348 516 390 394 556 241 379 469 439 672 199 227 463 271 serine 18322 26658 25234 15978 26378 30122 24615 22226 17631 17915 18422 23885 28217 25198 11865 20270 27302 24175 37805 25264 31306 15446 24497 27523 26744 25858 26672 15476 21097 31057 salicylic acid 258 205 201 243 245 440 257 552 207 144 185 104 148 193 229 267 365 354 184 253 337 121 205 111 209 197 235 226 563 132 ribulose-5-phosphate 807 1793 1555 782 3141 2031 2008 5176 862 1493 1027 1433 925 1723 4080 4006 2966 1769 2080 2870 1620 1589 1843 1997 239 647 1434 3342 1258 6058 ribose-5-phosphate 221 1010 980 194 489 349 1522 2453 292 280 688 279 249 407 1532 2596 300 472 453 1010 1496 348 465 332 161 210 252 1993 1199 2178 ribose 2570 3294 4683 1589 4083 2478 3113 5733 1962 2816 3628 4076 2432 3275 5920 4531 4236 2025 3588 4945 2085 3295 3349 1081 1941 3053 2798 5911 1943 12528 ribonic acid 92 172 179 138 161 133 146 284 115 140 229 72 130 130 182 235 206 135 220 156 303 165 185 142 144 141 102 515 182 244 raffinose 108 146 126 140 71 87 101 151 77 106 126 73 91 96 205 123 135 118 219 124 131 75 364 79 91 101 77 139 339 113 pyruvic acid 71 132 446 92 347 189 287 42 382 68 386 46 320 85 422 113 249 180 503 183 623 39 344 342 339 32 282 202 533 408 pyrophosphate 38141 31063 39955 36976 33347 19744 34476 14388 51413 41985 42823 18837 35713 36621 31579 27272 17077 39198 58521 34619 45408 30965 37223 30162 22604 23986 24887 17660 65038 11602 putrescine 203 681 546 864 888 400 654 486 1103 816 590 587 825 1205 1719 655 1026 604 785 666 616 1173 1336 587 1251 1107 629 759 648 1177 proline 2045 2437 2291 3025 1596 6305 3854 6313 1329 2384 1927 4603 2242 1978 2197 3959 5359 4279 5319 1875 3344 3416 4567 3727 4368 1734 5521 1995 2822 5090 pipecolinic acid 189 176 125 260 154 229 302 173 94 236 142 224 135 226 326 282 297 179 354 144 192 205 407 304 285 304 263 110 290 197 pinitol 173 237 241 268 274 212 170 481 417 284 177 144 216 194 233 205 225 171 576 188 315 306 361 347 276 176 185 276 366 398 phosphoethanolamine 2773 3206 2589 2827 3141 2016 2703 3026 2584 2524 2341 2528 4357 2061 3428 4801 2290 5030 6021 2359 2571 1975 4181 2978 2768 3271 1454 3185 3698 3704 phosphate 326746 252555 333092 280818 283709 246444 315531 284435 290780 263149 319678 234865 275785 306097 296674 264859 231632 287886 262993 281894 323494 214431 270394 299911 294221 293804 206694 223303 299557 249148 phenylalanine 11660 10653 5795 11497 7884 9470 9911 12716 5956 9363 5850 17386 8412 11534 12343 9540 15976 9671 16991 8629 15747 8894 15737 10598 21476 10619 17081 11997 7562 17440 pentadecanoic acid 2219 2401 2159 2845 2199 1459 2111 2636 2023 2249 1784 449 1950 2878 2585 2199 3260 1630 1868 2571 1842 3076 378 2413 2169 1457 2950 2654 1982 3143 pelargonic acid 10562 15127 16281 17868 15959 15573 12722 17162 17954 19863 14526 9571 13311 14485 14887 13308 16530 12206 15068 17959 15395 14920 11154 11995 10988 13927 11703 16467 14479 14526 parabanic acid NIST 429 535 872 372 661 479 691 353 513 493 957 529 775 430 546 548 406 510 574 854 662 575 691 503 434 859 493 552 732 605 pantothenic acid 2840 2276 2680 2623 1569 939 2155 1018 2480 2568 2089 2778 1857 3435 3524 1963 1409 2641 1996 1398 2095 2326 2877 2621 3482 3619 1807 1015 2575 1750 palmitoleic acid 610 233 193 782 458 180 408 321 316 738 274 4966 339 563 286 1074 789 448 319 456 292 502 760 385 862 214 1164 807 494 301 palmitic acid 52151 43097 50138 49065 48285 39277 53691 43687 52263 57120 46557 86623 44078 57334 58729 57699 50601 43371 48663 57528 43111 50499 50400 52384 60198 41219 61685 49384 49272 58983 p-hydroxylphenyllactic acid 126 237 139 199 132 94 156 149 246 126 233 145 329 319 203 149 153 173 215 134 213 165 240 138 135 69 241 126 127 105 oxoproline 770985 944660 722983 638939 759838 513608 822970 394228 891300 568521 666981 650952 1037677 883410 606364 518361 518517 749216 556327 812321 816887 668635 868909 703233 708951 756315 530677 365448 787029 406032 oxamic acid 389 390 624 408 510 217 563 281 717 391 526 442 629 418 353 597 218 443 321 413 543 307 423 304 318 418 323 346 577 383 oxalic acid 655 797 933 793 688 522 513 839 543 619 637 438 307 823 842 773 631 579 1089 934 1096 516 974 476 327 461 1159 435 1106 1067 ornithine 1969 2091 1202 1366 1871 2156 1915 1034 954 2430 1117 1852 2185 1472 2506 1846 1279 3946 2281 1012 6761 1749 3794 2430 2407 1917 1861 914 1738 2009 oleic acid 15694 11547 10943 13126 14093 8382 14662 4181 11701 19680 9488 46409 12282 11946 11562 19944 11757 9061 13264 14865 10529 14583 21500 19719 24733 4732 22122 8519 13360 10993 octanol NIST 262 262 521 267 582 310 447 509 592 371 569 269 534 324 237 492 311 411 432 630 522 228 303 209 231 204 322 306 321 257 octadecanol 583 598 475 528 349 187 180 253 319 467 313 296 675 840 446 163 510 223 421 385 128 420 654 317 368 399 413 632 338 403 nonadecanoic acid 1207 1342 1842 856 1162 1341 1582 809 1296 1172 1214 1536 800 1542 1461 1160 1336 1361 902 1049 1586 1586 1544 1660 1242 737 1137 1299 1326 1365 nicotinamide 68678 47254 49780 48911 55781 32278 53681 24134 48662 45182 41461 64910 50819 52408 44982 58271 35079 43667 41066 50869 52799 47090 55063 52915 70384 45825 37102 24314 52967 28875 N-methylalanine 647 1027 934 853 910 1729 960 1347 804 712 1081 685 1413 963 1761 1297 1575 854 1183 1088 1289 452 615 779 1080 884 1359 1126 1717 957 N-acetylaspartic acid 1106 1361 557 2889 716 2714 575 14802 802 725 480 1169 751 968 501 2106 5073 747 2466 697 774 645 904 658 850 429 2759 11590 898 5978 n-acetyl-d-hexosamine 53 144 187 124 138 113 151 273 166 111 160 179 153 115 203 205 127 189 248 142 101 133 139 86 127 107 207 136 108 381 N-acetyl-D-galactosamine 149 111 166 166 225 183 252 210 152 171 181 241 126 193 150 216 249 154 330 170 163 154 141 185 173 129 188 153 138 214 myristic acid 1526 1312 1512 1535 1558 1054 1445 1261 1353 1949 1420 4330 1307 1502 1796 1839 1824 1205 1173 1663 1274 1419 1445 1693 1692 1405 2118 1919 1177 3086 myo-inositol 43589 43850 74221 166549 57570 68655 66185 226542 36517 45256 55376 111837 44240 34243 64675 77856 136303 65094 103278 46127 50027 28737 44077 49852 52231 56159 133350 188889 41322 172267 methionine sulfoxide 1065 2551 2023 2012 1671 2095 6148 6029 3946 3409 1588 1310 2789 3232 3103 4651 2557 4293 3280 1834 6108 2063 6596 2650 3644 3033 2313 5361 2507 3584 methionine 5377 5658 4053 6373 2842 7756 3117 1102 856 3729 4136 8609 4558 5853 6951 784 7655 3365 11929 3962 2844 5325 4925 7497 7848 3964 8849 390 3325 6793 methanolphosphate 4397 4711 6106 3757 5129 3272 3795 3839 4411 4912 7426 2965 3873 4111 4255 2836 2454 2943 6248 4753 2992 4017 5620 4065 3183 3646 3619 2647 4623 4415 mannose 783 3513 756 681 587 685 2298 924 996 627 695 1837 2016 1210 1627 1160 1185 793 1195 1006 662 3620 4329 1592 1209 303 1302 2998 518 1600 mannitol 686 1092 1189 789 724 666 1356 955 1008 1373 2543 594 1306 1228 1205 1979 1226 734 670 693 2944 824 1122 857 1107 556 953 1500 823 908 maltotriose 184 645 103 203 140 83 215 87 316 120 110 139 121 108 179 203 108 651 219 130 83 173 1578 107 139 78 72 602 360 131 maltose 1791 4887 1659 2525 1319 1016 3920 1431 2490 1644 1418 4050 2031 1894 5743 4511 1921 4071 3412 1929 1898 4211 12012 2475 3052 2546 1964 10544 3298 2733 malic acid 13134 36863 35815 17056 32785 24890 18343 30867 9286 18510 35620 8228 39884 15151 29234 23876 34406 45625 27218 33948 30635 16962 21280 32396 22793 33577 26291 32691 18148 29703 maleimide 337 433 934 320 627 647 884 703 582 356 602 333 633 483 445 663 547 457 1227 746 835 373 576 569 349 472 424 299 387 702 maleic acid 95 58 128 128 92 111 114 159 164 134 181 63 273 179 137 156 98 136 116 139 164 131 70 152 103 196 94 56 166 112 lyxose 881 777 1188 780 990 575 855 888 999 942 892 837 1149 901 227 963 857 569 840 1143 1026 752 763 902 1044 1358 580 1495 667 1111 lysine 7351 6858 4998 4643 8237 3996 10459 2493 4699 7485 3675 5293 6047 6950 7663 4750 4497 7569 6711 4304 6780 6448 9454 7147 7608 4966 4611 2836 6520 4725 lithocholic acid 251 347 313 528 186 250 324 544 535 384 339 216 232 285 175 145 312 146 229 260 292 407 232 201 357 339 234 445 463 275 linoleic acid 25053 20727 24938 16353 29776 19256 25099 5536 16027 26964 21966 55957 22575 22711 21673 22514 17063 13788 19066 22519 17098 23782 27382 35437 37010 8377 20588 7942 20094 19150 lignoceric acid 325 352 827 319 211 341 281 339 271 403 376 164 2358 1627 384 404 240 171 439 268 867 306 1099 226 127 186 466 1047 401 282 levoglucosan 116 624 687 361 410 266 265 125 602 516 888 334 828 245 311 277 252 154 165 806 201 1225 406 886 189 449 367 782 290 1428 leucine 28699 23746 29196 32556 24926 44011 42053 34256 14710 32059 24070 61604 28430 25738 27771 34618 47612 39965 35684 38420 41300 32117 43240 42959 62604 30189 48919 27348 24122 56570 lauric acid 3709 3601 9564 8767 4729 5322 3971 10619 5433 16697 8033 3851 8170 3412 4277 3979 6163 6405 4649 4156 3550 6712 4025 12164 2866 6216 3916 15049 3494 6404 lactose 272 190 208 327 157 169 552 368 370 246 216 206 247 225 339 879 233 354 210 300 320 337 1154 35 117 266 305 834 114 396 lactitol 48 58 118 63 86 141 95 104 83 71 91 36 95 138 77 115 94 105 105 130 62 133 56 49 67 89 37 172 111 160 lactic acid 271081 203311 90501 274279 107652 263505 522884 124098 272237 203695 137156 452610 313019 199763 212282 264391 224585 237722 189017 239410 279613 417598 397606 286546 430278 89297 336325 177997 351690 122338 lactamide 670 751 319 722 326 636 1217 396 914 997 424 1122 871 736 883 956 643 620 692 849 792 1029 1022 965 977 316 1205 74 1288 409 isoleucine 10750 8580 12236 10798 18038 16180 13594 10256 8371 13809 10074 19716 15041 8513 8598 17720 18221 18385 16881 15704 20180 10636 15148 12343 20915 10502 19315 12803 13206 19041 isohexonic acid 182 189 136 341 122 297 191 347 126 491 257 167 146 94 335 92 347 256 527 154 242 208 273 158 275 164 297 401 225 526 inositol-4-monophosphate 381 272 328 417 272 326 425 321 297 438 375 198 247 299 365 601 303 407 322 170 450 431 591 286 307 450 486 454 267 438 inosine-5'-monophosphate 44726 65038 43800 46315 23259 26933 46735 382 53158 15647 35150 54567 37497 30307 55452 21326 34896 83395 20414 69702 43652 53218 62565 68531 79290 45354 28945 5763 70004 237 inosine 107067 90657 127862 73701 96854 107164 144601 175566 76457 118738 120076 111622 103025 76172 119179 189962 133602 83077 137939 111886 128873 100730 113668 142225 98563 103405 95734 218709 73589 131828 hypoxanthine 46084 36173 43080 40079 50855 50074 42176 73000 26607 47703 47313 58509 39257 35785 67095 77956 92360 40805 48192 43235 42330 36950 39989 61302 50975 44136 57846 79595 30348 128035 hydroxylamine 8912 8655 14317 7417 11976 7096 4727 11754 21404 9561 17132 7973 11799 7695 10766 10625 9440 8026 11102 14731 7986 8579 5910 6811 6914 10317 8968 13112 8067 10016 hydroquinone 198 298 246 117 161 136 189 325 223 226 322 132 264 220 223 377 142 345 371 225 250 228 172 122 188 243 152 225 222 195 homoserine 236 262 195 171 129 281 248 135 197 155 124 191 338 233 192 298 199 267 287 158 157 125 356 172 201 129 155 168 258 182 hexuronic acid 143 125 178 400 85 153 218 588 197 424 202 127 394 174 345 349 346 118 475 134 192 195 260 82 199 117 454 258 242 578 hexose-6-phosphate 211 22692 1571 2832 1497 1874 5452 925 1693 678 879 3067 5413 885 3481 796 1566 1066 793 2188 248 20267 23085 2596 656 129 1853 15266 3488 2142 hexitol 815 609 821 2874 785 1057 1163 5044 767 634 972 2567 432 786 1351 1693 3258 1082 3730 1296 1467 701 1392 920 1043 1119 2821 5748 801 3901 hexadecylglycerol NIST 425 290 277 182 332 329 574 264 290 416 470 351 302 261 324 335 352 463 296 426 507 331 276 365 469 567 378 272 533 395 heptadecanoic acid 2976 2397 3223 2381 2260 2343 3366 2614 2710 3124 2550 3937 2693 3245 3485 3537 3612 2896 2651 3069 3199 2768 2474 3551 3062 2293 3224 2664 2877 3811 guanosine 912 564 576 635 570 1069 866 2042 615 995 862 637 312 507 622 1784 1605 923 1081 411 1425 549 906 782 571 676 706 2783 687 93 glycolic acid 519 508 779 700 933 667 788 2224 1229 875 723 491 737 803 700 2002 630 621 931 858 891 812 536 503 658 827 749 1780 695 676 glycine 29024 31986 41136 40054 32955 39779 28671 58873 22608 23380 32568 40038 34605 16864 20238 35929 47707 36079 49451 32957 30579 14933 22545 26712 31276 33619 39118 53388 19017 51954 glycerol-alpha-phosphate 3527 3718 4054 6791 3044 1148 7076 5230 6165 2068 3860 2833 3961 9608 3602 6186 1718 8033 5279 2740 7097 5458 3488 1923 1336 2203 4536 7459 15031 6204 glycerol-3-galactoside 177 383 132 323 147 190 331 161 223 249 166 1912 279 690 568 298 325 286 265 308 183 410 468 240 539 161 371 217 276 360 glycerol 77622 48628 68994 66478 88587 63045 92636 51004 64971 81225 61893 201475 83446 61044 75049 104426 67138 60819 62764 91416 61785 60038 71393 87295 140467 42445 99023 57289 70947 71194 glyceric acid 717 476 548 723 319 598 1038 1303 1050 695 381 760 708 695 763 1210 961 743 853 470 902 397 1178 518 1180 618 639 1523 794 1246 glutathione 680 626 521 664 433 644 372 1129 394 367 378 388 225 538 1141 658 837 646 1076 405 604 390 701 467 533 568 715 600 670 726 glutaric acid 91 226 332 459 320 287 95 112 90 233 153 411 104 141 132 129 136 87 177 232 160 218 317 32 51 156 120 123 182 346 glutamine 26020 44791 10227 19950 18196 18048 51699 6313 16558 19875 8984 21423 32349 40919 19823 22082 12478 39942 28258 13486 40900 25349 44188 32872 29488 27521 17944 4165 36001 5476 glutamic acid 268312 144172 103136 189288 131067 108596 295064 164018 130133 193518 93635 249118 99175 246109 97915 148850 196689 207061 153819 120982 193739 205013 248398 213922 280822 167765 176744 206146 189229 112510 glucose-6-phosphate 117 61104 4173 7417 3599 5072 13108 2517 3510 1592 2244 7053 13889 2047 8283 2025 3936 2480 1952 5599 523 50237 62064 6226 1366 60 4980 42796 7573 5977 glucose-1-phosphate 500 7890 1194 1747 910 960 1160 643 842 683 752 1541 2507 828 1726 631 884 584 641 1159 520 6663 8158 1330 1201 443 1031 4843 1060 1539 glucose 5121 12573 3224 13978 4516 2412 9246 19184 7026 7188 3564 16182 4727 11517 13260 8504 17677 5317 6678 5140 4313 14661 29474 6184 7772 3032 33833 33446 4178 26298 gamma-aminobutyric acid 1279 772 214 1076 399 740 1423 1413 404 861 312 1023 492 1511 1190 736 1660 952 1213 731 1581 1101 1406 571 5191 1479 2569 918 1243 1467 galactose-6-phosphate 49 387 146 109 102 70 133 178 128 59 80 11 84 70 104 102 116 118 97 170 63 369 765 110 77 76 106 204 137 54 galactose 22590 59228 11433 64095 21946 9411 47850 87874 36116 31366 15903 73048 23979 54857 62773 40417 82390 23302 31660 23273 19218 69147 143713 27292 37880 12655 173256 164103 17317 109687 fumaric acid 13458 33401 42295 15532 40496 26667 17446 30745 11423 18624 41294 7298 39990 14855 26419 23620 30258 43387 30996 35775 32761 16070 18088 29451 18335 36167 21867 26475 19998 28079 fucose 412 486 387 461 386 673 138 372 334 442 329 427 470 288 524 369 302 100 376 332 119 403 62 358 183 53 415 93 272 309 fructose-6-phosphate 366 25673 1965 3991 1776 2462 7739 1335 2086 893 1135 4234 6810 1342 4656 1099 2119 1714 1150 2969 611 26918 31306 3294 961 181 2670 22326 4586 3105 fructose-1-phosphate 304 568 332 326 343 346 665 154 306 344 352 603 561 406 371 456 268 193 348 398 248 794 956 550 322 147 411 19335 322 201 fructose 614 2509 437 625 661 327 5286 1975 5295 2531 510 1169 993 890 656 663 796 556 6293 566 2558 3729 3423 732 6338 264 689 1488 505 660 ethanolamine 12399 11987 10583 13464 11403 10122 15470 8605 11753 13003 11767 17379 22710 10904 10181 11168 10971 13662 12561 10057 9071 8782 10499 14219 17606 9945 14044 8204 12937 9454 erythronic acid lactone 460 403 338 619 514 461 549 810 694 479 351 108 573 659 645 541 608 500 478 377 533 308 730 494 392 453 461 641 856 712 erythronic acid 172 99 169 181 163 188 244 280 162 190 189 178 165 236 91 187 282 163 196 183 216 131 236 159 158 175 174 148 249 127 dodecanol 1937 1936 2151 2038 1846 1416 1566 2020 2205 2080 2126 1577 1673 2262 2534 1831 2155 1684 1920 2043 2000 1901 2181 1652 1674 2361 1944 2085 2178 2127 docosahexaenoic acid 8306 3580 4757 4233 5288 2960 7447 2058 5356 8015 4688 8674 3112 5809 4429 8748 5686 5460 3399 7890 6559 4216 11248 6229 8783 3413 6964 4406 4769 4188 dihydrocholesterol 839 648 804 953 417 334 723 1089 1012 882 800 472 463 662 536 959 722 480 785 777 642 852 1521 709 662 691 945 1439 853 696 dehydroascorbic acid 748 1292 2910 640 3634 797 960 795 415 595 641 536 613 801 923 396 687 605 1808 1136 384 2483 1149 800 436 408 735 621 940 698 dehydroabietic acid 852 694 656 562 446 596 493 848 732 675 623 532 531 870 734 776 690 504 779 583 1032 522 808 514 606 521 563 756 602 765 cytidine-5-monophosphate 636 474 296 208 405 682 505 714 366 426 351 212 1561 692 456 433 867 361 1980 419 1053 534 2113 400 422 440 303 278 531 951 cysteine 1302 1264 864 2094 911 1198 846 1218 329 761 1073 1515 1089 1155 2057 859 3287 1269 2569 1368 886 1075 1248 1456 2194 1813 1978 670 1081 685 creatinine 561771 492288 488680 395183 414283 413112 767510 276517 508430 425728 453886 469034 461132 489246 565887 590055 316351 591286 541893 470513 663107 388537 644181 471750 632395 494446 288106 192907 823351 211923 conduritol-beta-epoxide 152 76 104 123 201 253 168 289 198 186 235 181 211 180 41 229 240 224 198 105 237 232 179 216 167 123 198 161 168 292 citrulline 628 925 1014 713 902 675 738 873 956 970 889 791 1269 774 1337 840 878 827 915 731 790 837 855 976 870 661 642 944 809 1121 citric acid 125062 57332 83982 138426 123253 125901 38779 66669 131195 92799 75006 140517 89677 54238 53290 11477 20694 4575 71067 43241 4793 29424 46690 48623 71222 87602 48021 43271 61088 57845 cis-gondoic acid 7211 3138 4877 2704 4769 3001 6391 1720 3276 5441 4841 11669 2835 5781 4023 4933 3515 2784 5002 5129 6152 4740 6635 8728 8886 2113 4439 2009 4518 4908 isogondoic acid 115 97 725 139 167 511 257 343 201 139 198 117 140 292 143 102 218 107 151 202 228 107 45 281 174 122 294 96 186 120 cholesterol 267943 266488 323628 282950 279930 226845 242474 340883 297269 321591 367629 185950 147218 243348 314772 354116 252877 276257 393484 299813 260682 276637 343493 308744 216876 337107 243742 430105 228818 419746 cellobiose 655 2806 520 1425 525 376 2400 815 1339 620 354 2254 1092 773 2899 3008 786 2066 1820 1015 474 2602 8573 1009 1415 463 1037 6728 1889 1447 capric acid 442 565 895 907 716 535 501 755 697 1070 850 457 973 557 645 519 562 645 572 548 577 715 573 739 468 675 487 861 549 616 butyrolactam NIST 559 347 620 478 428 319 671 621 591 557 527 711 555 580 756 494 681 546 590 811 698 758 455 403 644 602 762 628 664 789 beta-sitosterol 1340 1353 1696 2539 1191 1145 1380 1988 2672 1509 1850 1083 416 1379 679 1374 1327 1026 954 1054 976 2051 1438 1212 1168 857 1498 2004 1855 737 beta-glycerolphosphate 132 341 179 212 305 253 613 316 205 203 239 402 281 182 428 416 287 215 408 320 297 313 337 316 358 376 236 221 393 354 beta-alanine 151 250 432 221 161 236 290 292 260 338 310 188 399 165 278 323 275 151 265 107 228 217 204 244 198 184 175 205 248 263 benzoic acid 1447 2075 3014 2032 2173 1491 1923 2356 3307 2282 1963 1170 2503 2391 2163 1887 1785 1940 2315 2566 1971 1859 1795 1585 1284 1932 1624 2533 2275 2092 aspartic acid 108534 62890 62664 97402 107591 112722 36919 300931 67806 57626 64359 108797 39247 45294 44828 132881 138401 89855 116693 40328 100334 27321 84037 63272 132852 132462 79362 165119 85507 159131 asparagine 2001 2808 994 1411 1791 2124 1534 1492 1088 1148 891 1977 2454 1386 1306 1671 1770 1874 2354 1139 2432 1308 2107 2188 1716 1762 1699 1097 1722 1621 arachidonic acid 16180 18634 21813 11021 20675 16214 20989 6356 9928 15689 19492 19163 24192 18680 15794 13953 13321 13619 10872 26156 11931 25211 15692 34989 22587 11359 19323 4945 11945 13289 arachidic acid 3353 2272 3377 2359 3013 2569 3957 2905 3094 3652 3023 4505 2305 4054 4081 4024 3315 3010 3172 3701 4075 2818 2713 3659 3981 2373 3287 2742 3225 4107 arabitol 1879 2586 2728 1652 1698 2819 1977 1498 2353 1957 3721 3013 3630 1621 2005 1469 931 2955 2871 3232 2211 2547 3454 4025 2577 2202 1592 2417 859 7115 aminomalonate 1495 1547 2510 2476 2524 1760 1502 2461 1284 1980 1924 1539 2163 1448 1289 1583 2368 1390 3084 1994 1352 1293 1408 2257 1342 1447 1817 2287 898 2455 allantoic acid 315 151 117 349 125 246 284 287 128 321 94 336 93 308 758 407 347 239 801 74 541 212 182 101 789 190 204 179 419 81 alanine 275812 215003 227051 296304 369178 448416 237261 327853 376106 277790 391713 379603 390712 135437 175710 441172 295167 436334 341169 357417 400326 236129 319464 333907 384933 329265 294146 189160 358425 216031 adipic acid 521 434 625 348 601 543 501 641 753 386 572 259 604 544 505 632 637 461 542 441 399 314 419 307 249 614 513 580 445 539 adenosine-5-monophosphate 12541 11999 11098 11797 9720 4680 16712 823 12263 8463 10549 4508 7228 11242 5479 5402 3479 7516 22065 8043 17543 11048 12639 7348 5209 10491 4662 1831 12588 872 adenosine 59387 1178 6229 15022 24223 31278 46379 29933 27944 101041 2198 572 425 57059 1184 45359 993 16849 21619 293 50837 1683 2579 732 930 9085 953 1290 20251 298 adenine 6267 3642 4880 3612 5291 4301 6724 5689 3732 6126 3962 2836 3215 5734 3950 4765 3456 3171 4110 3789 4902 3741 3111 4669 3195 4437 3228 3373 4031 2227 aconitic acid 263 135 123 243 249 243 233 190 193 239 213 368 320 209 279 138 199 106 301 160 144 144 263 181 198 256 139 125 217 205 5'-deoxy-5'-methylthioadenosine 960 842 705 591 659 683 1047 566 856 826 1089 425 458 699 630 575 461 643 796 497 932 918 810 657 711 829 522 546 1049 468 5-methoxytryptamine 217 216 221 415 253 182 436 491 418 302 246 278 188 244 285 1154 368 1095 372 185 486 272 479 112 317 143 135 596 362 168 4-hydroxybenzoate 237 159 252 181 248 187 95 268 290 275 195 164 344 187 414 222 223 136 198 217 256 199 257 201 222 204 195 314 182 257 3,6-anhydro-D-galactose 205 205 251 165 255 209 266 149 221 240 185 175 418 173 300 210 193 210 260 185 244 241 264 166 322 330 272 163 224 174 3-phosphoglycerate 159 157 180 322 361 148 200 1023 353 225 216 142 166 110 130 647 229 359 220 190 404 222 180 174 154 199 298 882 270 332 3-hydroxybutyric acid 2353 885 4717 1468 5897 5334 4224 2107 1559 3033 4724 1319 6207 4534 4924 2753 1626 804 3551 1307 2005 2002 608 1340 1443 4575 3086 1882 1868 2809 3-(1-pyrazolyl)-L-alanine 1667 1788 1162 2508 1115 1665 1090 1149 452 1090 844 2030 1257 1590 1858 614 4280 1540 3121 1152 1080 1448 1587 1888 2941 2150 2532 800 1523 975 2-monoolein 6553 5497 3718 6058 6218 3977 8104 1343 5471 6142 4463 6122 6291 7679 3229 7622 2591 2904 4632 3984 3436 7213 11812 9047 6052 1028 5947 2863 3885 1907 2-hydroxyglutaric acid 2311 1126 734 1374 433 503 694 424 1728 1187 686 1395 1226 2480 1337 575 543 1000 542 627 1063 2993 3088 565 2496 1002 1462 477 2242 604 1,5-anhydroglucitol 3811 1383 1784 3419 1928 1473 3001 2522 3031 3527 1739 4028 949 3997 2950 2772 2755 2600 1863 2407 2395 3604 3761 2905 5184 2446 3695 3225 3240 2713 1-monostearin 760 332 913 1117 476 738 941 1141 1176 775 975 1119 775 1307 1269 3320 607 1482 887 753 520 639 886 815 740 1604 1079 3193 698 666 1-monopalmitin 858 936 1059 429 967 595 1182 81241 866 2225 1056 1722 746 1130 660 1661 798 1445 872 840 395 686 726 1948 1177 504 1561 925 812 61711 1-monoolein 5321 2448 6838 3977 7115 3724 4796 1411 4498 6454 5565 10284 5017 219 2284 3754 1814 3010 2309 3898 2719 4504 1044 8744 5679 1041 4632 6981 3253 1213 1-hexadecanol 367 329 541 493 320 163 363 514 537 531 579 449 402 579 546 267 418 409 422 270 315 433 552 440 408 372 644 458 571 284 2,5-dihydroxypyrazine NIST 10425 7809 6540 8745 7268 8184 13273 5947 6924 7430 7424 5099 5225 8639 6017 4954 6343 10788 11577 7305 7386 7768 8020 10609 9445 9006 7689 2385 9592 3641 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quant mz KEGG PubChem xylulose NIST 553450 173 C00312 439205 xylonolactone NIST 535176 217 C02266 439692 xylitol 567437 217 C00379 6912 xanthosine 926133 325 C01762 64959 xanthine 701688 353 C00385 1188 valine 313502 144 C00183 6287 uridine 861508 217 C00299 6029 uric acid 730691 441 C00366 1175 urea 329351 189 uracil 385735 241 C00106 1174 UDP GlcNAc 627437 226 C00043 445675 UDP-glucuronic acid 587601 217 C00167 17473 tyrosine 671252 218 C00082 6057 tryptophan 780482 202 C00078 6305 trans-4-hydroxy-L-proline 457910 158 C01157 5810 tocopherol alpha- 1067809 237 C00376 638015 thymine 420133 255 C00178 1135 thymidine 349402 170 C00214 5789 threonine 409568 218 C00188 6288 threonic acid 497572 292 C01620 5460407 terephthalic acid 612262 295 C06337 7489 taurine 556690 326 C00245 1123 sulfuric acid 282411 227 C00059 1118 sucrose 912704 271 C00089 5988 succinic acid 370737 247 C00042 1110 stearic acid 787622 117 C01530 5281 squalene 976237 95 C00751 638072 sorbitol 667922 217 C00794 5780 sophorose 972799 319 C08250 441432 serine 395020 218 C00065 5951 salicylic acid 480699 267 C00805 338 ribulose-5-phosphate 735908 357 C00199 439184 ribose-5-phosphate 733959 315 C00117 439167 ribose 553135 217 C00121 5779 ribonic acid 599680 292 C01685 5460677 raffinose 1120886 361 C00492 439242 pyruvic acid 211003 174 C00022 1060 pyrophosphate 327517 110 C00013 1023 putrescine 588119 174 C00138 1049 proline 364716 142 C00148 145742 pipecolinic acid 404121 156 6931662 pinitol 622466 260 C03844 164619 phosphoethanolamine 604335 299 C00346 1015 phosphate 345365 314 C00009 1004 phenylalanine 537804 218 C00079 6140 pentadecanoic acid 674647 117 C16537 13849 pelargonic acid 399229 117 C01601 8158 parabanic acid NIST 464991 100 C00802 67126 pantothenic acid 690887 291 C12276 6613 palmitoleic acid 706508 311 C08362 445638 palmitic acid 713809 313 C00249 985 p-hydroxylphenyllactic acid 654036 308 C03672 9378 oxoproline 485935 156 C01879 7405 oxamic acid 338255 190 C01444 974 oxalic acid 260513 190 C00209 971 ornithine 619548 142 C00077 6262 oleic acid 779120 339 C00712 445639 octanol NIST 247010 187 C00756 957 octadecanol 755409 327 8221 nonadecanoic acid 822782 117 C16535 12591 nicotinamide 469827 179 C00153 936 N-methylalanine 285825 130 C02721 N-acetylaspartic acid 548028 158 C01042 65065 n-acetyl-d-hexosamine 746341 319 C03878 24139 N-acetyl-D-galactosamine 723255 202 myristic acid 634414 285 C06424 11005 myo-inositol 730022 305 C00137 892 methionine sulfoxide 637588 128 C02989 158980 methionine 483560 176 C00073 6137 methanolphosphate 289520 241 13130 mannose 645856 205 C00159 18950 mannitol 663215 319 C00392 6251 maltotriose 1176044 361 C01835 439586 maltose 954710 204 C00208 439186 malic acid 463180 233 C00711 525 maleimide 245118 154 C07272 10935 maleic acid 363611 245 C01384 444266 lyxose 541086 217 C00476 439240 lysine 663483 156 C00047 5962 lithocholic acid 1104161 215 C03990 9903 linoleic acid 777414 150 C01595 5280450 lignoceric acid 978597 132 C08320 11197 levoglucosan 569637 204 2724705 leucine 345168 158 C00123 6106 lauric acid 547906 117 C02679 3893 lactose 935640 191 C00243 440995 lactitol 959541 361 C13542 157355 lactic acid 217657 191 C01432 612 lactamide 265698 232 94220 isoleucine 359251 158 C00407 6306 isohexonic acid 698302 333 604 inositol-4-monophosphate 846510 315 C03546 440043 inosine-5'-monophosphate 1018687 169 C00130 8582 inosine 897184 230 C00294 6021 hypoxanthine 619128 265 C00262 790 hydroxylamine 255241 146 C00192 787 hydroquinone 422583 239 C00530 785 homoserine 443878 218 C00263 12647 hexuronic acid 667373 160 152867 hexose-6-phosphate 806282 387 C02965 208 hexitol 704741 217 C00392 453 hexadecylglycerol NIST 867593 205 heptadecanoic acid 751309 117 10465 guanosine 954962 324 C00387 6802 glycolic acid 227215 177 C00160 757 glycine 368707 248 C00037 750 glycerol-alpha-phosphate 590747 357 C03189 754 glycerol-3-galactoside 800205 204 C05401 16048618 glycerol 344466 205 C00116 753 glyceric acid 377495 189 C00258 439194 glutathione 761296 213 C00051 124886 glutaric acid 421260 261 C00489 743 glutamine 600315 156 C00064 5961 glutamic acid 529100 246 C00025 33032 glucose-6-phosphate 818275 387 C00092 5958 glucose-1-phosphate 594647 217 C00103 65533 glucose 659798 319 C00221 64689 gamma-aminobutyric acid 364801 102 C00334 119 galactose-6-phosphate 828102 387 C01113 439404 galactose 648756 319 C00984 439357 fumaric acid 390016 245 C00122 444972 fucose 578299 160 C02095 439650 fructose-6-phosphate 804279 315 C05345 440641 fructose-1-phosphate 803180 387 C01094 439394 fructose 641863 307 C02336 439709 ethanolamine 344719 174 C00189 700 erythronic acid lactone 407495 247 C02341 5325915 erythronic acid 512029 217 2781043 dodecanol 507619 243 C02277 8193 docosahexaenoic acid 902819 91 dihydrocholesterol 1082070 215 C12978 66066 dehydroascorbic acid 632888 173 C05422 440667 dehydroabietic acid 850374 239 C12078 94391 cytidine-5-monophosphate 700635 243 cysteine 500158 220 C00097 5862 creatinine 502599 115 C00791 588 conduritol-beta-epoxide 675635 318 9989541 citrulline 621404 157 C00327 9750 citric acid 617342 273 C00158 311 cis-gondoic acid 847372 117 C16526 5282768 isogondoic acid 851223 367 C16526 5282768 cholesterol 1078536 129 C00187 5997 cellobiose 943858 160 C01971 6255 capric acid 451790 229 C01571 2969 butyrolactam NIST 277199 142 12025 beta-sitosterol 1128225 129 C01753 222284 beta-glycerolphosphate 574470 243 C02979 2526 beta-alanine 435564 248 C00099 239 benzoic acid 339067 179 C00180 243 aspartic acid 480387 232 C00049 5960 asparagine 553078 188 C00152 6267 arachidonic acid 834339 91 C00219 444899 arachidic acid 856421 117 C06425 10467 arabitol 570685 217 C01904 94154 aminomalonate 455754 218 C00872 100714 allantoic acid 723539 259 C00499 203 alanine 243971 116 C00041 5950 adipic acid 474435 111 C06104 196 adenosine-5-monophosphate 1041375 315 C00020 6083 adenosine 918039 236 C00212 60961 adenine 646534 264 C00147 190 aconitic acid 586815 229 C00417 643757 5'-deoxy-5'-methylthioadenosine 967036 236 C00170 439176 5-methoxytryptamine 864466 174 C05659 1833 4-hydroxybenzoate 537925 223 C00156 135 3,6-anhydro-D-galactose 588886 231 C06474 16069996 3-phosphoglycerate 610734 227 C00597 724 3-hydroxybutyric acid 278632 191 C01089 92135 3-(1-pyrazolyl)-L-alanine 499548 218 151491 2-monoolein 941794 129 5319879 2-hydroxyglutaric acid 506306 247 C02630 43 1,5-anhydroglucitol 633969 217 C07326 64960 1-monostearin 959214 203 D01947 24699 1-monopalmitin 901749 129 C01885 14900 1-monoolein 952623 129 5283468 1-hexadecanol 679596 299 C00823 2682 2,5-dihydroxypyrazine NIST 397526 241 23368901 METABOLITES_END #END