#METABOLOMICS WORKBENCH SIMR_Core_Facility_20230502_225343 DATATRACK_ID:4010 STUDY_ID:ST002697 ANALYSIS_ID:AN004371 PROJECT_ID:PR001669 VERSION 1 CREATED_ON May 3, 2023, 9:03 am #PROJECT PR:PROJECT_TITLE Employing Hindlimb Unloading Model for The Identification of Serum Biomarkers PR:PROJECT_TITLE Associated with Cardiovascular and Skeletal Muscle Deconditioning. PR:PROJECT_SUMMARY Microgravity and prolonged periods of inactivity cause a variety of diseases, PR:PROJECT_SUMMARY including skeletal muscle mass loss and weakening as well as cardiovascular PR:PROJECT_SUMMARY deconditioning. The primary causes of the inadequate preventative measures for PR:PROJECT_SUMMARY these deconditionings are the lack of biomarkers and unknown underlying PR:PROJECT_SUMMARY mechanisms of cardiovascular and skeletal muscle deconditioning in these PR:PROJECT_SUMMARY conditions. Here, we used a hindlimb unloading (HU) mouse model that replicates PR:PROJECT_SUMMARY astronauts in space and bedridden patients to first evaluate cardiovascular and PR:PROJECT_SUMMARY skeletal muscle performance. Serum samples from these mice were used PR:PROJECT_SUMMARY to identify new biomarkers using metabolomic and proteomic approaches. Three PR:PROJECT_SUMMARY weeks of unloading resulted in alterations in cardiovascular system function in PR:PROJECT_SUMMARY C57/Bl6 mice, as measured by changes in mean arterial pressure and heart weight. PR:PROJECT_SUMMARY Unloading for three weeks also altered skeletal muscle function, resulting in a PR:PROJECT_SUMMARY decrease of grip strength in HU mice, as well as skeletal muscle atrophy, as PR:PROJECT_SUMMARY shown by a drop in muscle mass. A two-week recovery time from the unloading PR:PROJECT_SUMMARY condition partially reversed these alterations, stressing the importance of the PR:PROJECT_SUMMARY recovery process. PR:INSTITUTE Sharjah Institute for Medical Research PR:LAST_NAME Facility PR:FIRST_NAME Core PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE +971 6 5057656 #STUDY ST:STUDY_TITLE Employing Hindlimb Unloading Model for The Identification of Serum Biomarkers ST:STUDY_TITLE Associated with Cardiovascular and Skeletal Muscle Deconditioning. ST:STUDY_SUMMARY Microgravity and prolonged periods of inactivity cause a variety of diseases, ST:STUDY_SUMMARY including skeletal muscle mass loss and weakening as well as cardiovascular ST:STUDY_SUMMARY deconditioning. The primary causes of the inadequate preventative measures for ST:STUDY_SUMMARY these deconditionings are the lack of biomarkers and unknown underlying ST:STUDY_SUMMARY mechanisms of cardiovascular and skeletal muscle deconditioning in these ST:STUDY_SUMMARY conditions. Here, we used a hindlimb unloading (HU) mouse model that replicates ST:STUDY_SUMMARY astronauts in space and bedridden patients to first evaluate cardiovascular and ST:STUDY_SUMMARY skeletal muscle performance. Serum samples from these mice were used ST:STUDY_SUMMARY to identify new biomarkers using metabolomic and proteomic approaches. Three ST:STUDY_SUMMARY weeks of unloading resulted in alterations in cardiovascular system function in ST:STUDY_SUMMARY C57/Bl6 mice, as measured by changes in mean arterial pressure and heart weight. ST:STUDY_SUMMARY Unloading for three weeks also altered skeletal muscle function, resulting in a ST:STUDY_SUMMARY decrease of grip strength in HU mice, as well as skeletal muscle atrophy, as ST:STUDY_SUMMARY shown by a drop in muscle mass. A two-week recovery time from the unloading ST:STUDY_SUMMARY condition partially reversed these alterations, stressing the importance of the ST:STUDY_SUMMARY recovery process. ST:INSTITUTE Sharjah Institute for Medical Research ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:SPECIES_GROUP C57/Bl6 mice #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 - Hu8-01-8912 Group:HU RAW_FILE_NAME=Hu8-01-8912.d SUBJECT_SAMPLE_FACTORS - Hu8-02-8913 Group:HU RAW_FILE_NAME=Hu8-02-8913.d SUBJECT_SAMPLE_FACTORS - HuR1-01-8914 Group:HUR RAW_FILE_NAME=HuR1-01-8914.d SUBJECT_SAMPLE_FACTORS - HuR1-02-8915 Group:HUR RAW_FILE_NAME=HuR1-02-8915.d SUBJECT_SAMPLE_FACTORS - HuR2-01-8916 Group:HUR RAW_FILE_NAME=HuR2-01-8916.d SUBJECT_SAMPLE_FACTORS - HuR2-02-8917 Group:HUR RAW_FILE_NAME=HuR2-02-8917.d SUBJECT_SAMPLE_FACTORS - HuR3-01-8918 Group:HUR RAW_FILE_NAME=HuR3-01-8918.d SUBJECT_SAMPLE_FACTORS - HuR3-02-8919 Group:HUR RAW_FILE_NAME=HuR3-02-8919.d SUBJECT_SAMPLE_FACTORS - HuR6-01-8920 Group:HUR RAW_FILE_NAME=HuR6-01-8920.d SUBJECT_SAMPLE_FACTORS - HuR6-02-8921 Group:HUR RAW_FILE_NAME=HuR6-02-8921.d SUBJECT_SAMPLE_FACTORS - C2-01-8889 Group:Control RAW_FILE_NAME=C2-01-8889.d SUBJECT_SAMPLE_FACTORS - C2-02-8890 Group:Control RAW_FILE_NAME=C2-02-8890.d SUBJECT_SAMPLE_FACTORS - C3-01-8891 Group:Control RAW_FILE_NAME=C3-01-8891.d SUBJECT_SAMPLE_FACTORS - C3-02-8892 Group:Control RAW_FILE_NAME=C3-02-8892.d SUBJECT_SAMPLE_FACTORS - C4-01-8893 Group:Control RAW_FILE_NAME=C4-01-8893.d SUBJECT_SAMPLE_FACTORS - C4-02-8894 Group:Control RAW_FILE_NAME=C4-02-8894.d SUBJECT_SAMPLE_FACTORS - C5-01-8895 Group:Control RAW_FILE_NAME=C5-01-8895.d SUBJECT_SAMPLE_FACTORS - C5-02-8896 Group:Control RAW_FILE_NAME=C5-02-8896.d SUBJECT_SAMPLE_FACTORS - CR1-01-8897 Group:Control RAW_FILE_NAME=CR1-01-8897.d SUBJECT_SAMPLE_FACTORS - CR1-02-8898 Group:Control RAW_FILE_NAME=CR1-02-8898.d SUBJECT_SAMPLE_FACTORS - CR2-01-8899 Group:Control RAW_FILE_NAME=CR2-01-8899.d SUBJECT_SAMPLE_FACTORS - CR2-02-8900 Group:Control RAW_FILE_NAME=CR2-02-8900.d SUBJECT_SAMPLE_FACTORS - CR3-01-8901 Group:Control RAW_FILE_NAME=CR3-01-8901.d SUBJECT_SAMPLE_FACTORS - CR3-02-8902 Group:Control RAW_FILE_NAME=CR3-02-8902.d SUBJECT_SAMPLE_FACTORS - CR4-01-8903 Group:Control RAW_FILE_NAME=CR4-01-8903.d SUBJECT_SAMPLE_FACTORS - CR4-02-8904 Group:Control RAW_FILE_NAME=CR4-02-8904.d SUBJECT_SAMPLE_FACTORS - Hu4-01-8906 Group:HU RAW_FILE_NAME=Hu4-01-8906.d SUBJECT_SAMPLE_FACTORS - Hu4-02-8907 Group:HU RAW_FILE_NAME=Hu4-02-8907.d SUBJECT_SAMPLE_FACTORS - Hu6-01-8908 Group:HU RAW_FILE_NAME=Hu6-01-8908.d SUBJECT_SAMPLE_FACTORS - Hu6-02-8909 Group:HU RAW_FILE_NAME=Hu6-02-8909.d SUBJECT_SAMPLE_FACTORS - Hu7-01-8910 Group:HU RAW_FILE_NAME=Hu7-01-8910.d SUBJECT_SAMPLE_FACTORS - Hu7-02-8911 Group:HU RAW_FILE_NAME=Hu7-02-8911.d #COLLECTION CO:COLLECTION_SUMMARY Blood samples were taken on the day of sacrifice using the cardiac puncture CO:COLLECTION_SUMMARY procedure, which was conducted humanely under anesthesia, blood samples were CO:COLLECTION_SUMMARY then centrifuged at 2000 RCF for 10 minutes and the serum was transfered into a CO:COLLECTION_SUMMARY new tube and stored in -80 freezer. After animal sacrifice and tissue CO:COLLECTION_SUMMARY collection, tissues were snap frozen using liquid nitrogen and kept in a -80 CO:COLLECTION_SUMMARY freezer. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mice in the HU group were unloaded from their tails for three weeks. Mice in TR:TREATMENT_SUMMARY the HUR group were unloaded from their tails for three weeks before being TR:TREATMENT_SUMMARY reloaded into the ground for two weeks. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µL from each plasma sample was transferred to Eppendorf, then a volume of SP:SAMPLEPREP_SUMMARY 300 µL of methanol was added to the aliquot. Samples were vortexed, then SP:SAMPLEPREP_SUMMARY chilled at -20 °C for 2 hours followed by centrifugation (14000 rpm, 15 SP:SAMPLEPREP_SUMMARY minutes, 24°C) to precipitate protein. The metabolite-containing supernatants SP:SAMPLEPREP_SUMMARY were collected and transferred to glass vials for drying using the EZ-2 Plus SP:SAMPLEPREP_SUMMARY (GeneVac, Ipswich, UK) at 40 ±1°C and the protein pellets that remained were SP:SAMPLEPREP_SUMMARY air dried for proteomics (see section 2.4). Dried metabolite samples were SP:SAMPLEPREP_SUMMARY resuspended with 200 µl (0.1% formic acid in water), and vortexed for 2 min. SP:SAMPLEPREP_SUMMARY The samples were filtered using a hydrophilic nylon syringe filter (0.45 μm SP:SAMPLEPREP_SUMMARY pore size) and placed within glass inserts prior to being analyzed by Q-TOF MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were chromatographically separated by inline reversed-phase CH:CHROMATOGRAPHY_SUMMARY chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker, CH:CHROMATOGRAPHY_SUMMARY Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B CH:CHROMATOGRAPHY_SUMMARY 0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8µm CH:CHROMATOGRAPHY_SUMMARY beads) was maintained at 35C. For metabolomics, 10 µL was injected twice for CH:CHROMATOGRAPHY_SUMMARY each sample and eluted using a 30-minute gradient as follows: 1% ACN was held CH:CHROMATOGRAPHY_SUMMARY for 2 minutes, ramping to 99% ACN over 15 minutes, held at 99% ACN for 3 minutes CH:CHROMATOGRAPHY_SUMMARY before re-equilibrating to 1% ACN for 10 minutes. Flow rates were 250 µL/min CH:CHROMATOGRAPHY_SUMMARY for elution and 350 µL/min for re-equilibration. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 um) CH:SOLVENT_A Water (0.1% Formic Acid) CH:SOLVENT_B ACN (0.1% Formic Acid) CH:FLOW_GRADIENT 1%B to 99%B in 15 min CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MS analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with MS:MS_COMMENTS Apollo II electrospray ionization (ESI) source. The drying gas was set to flow MS:MS_COMMENTS at 10 L/min and the drying temperature to 220C and the nebulizer pressure to 2.2 MS:MS_COMMENTS bar. The capillary voltage was 4500 V and the end plate offset 500V. For MS:MS_COMMENTS metabolomics the scan range was 20-1300 m/z. The collision energy was set to 20 MS:MS_COMMENTS eV, the cycle time to 0.5 seconds with a relative minimum intensity threshold of MS:MS_COMMENTS 400 counts per thousand and target intensity of 20,000. Sodium formate was MS:MS_COMMENTS injected as an external calibrant in the first 0.3 minutes of each LC-MS/MS run. MS:MS_COMMENTS MetaboScape 4.0 software was used for metabolite processing and statistical MS:MS_COMMENTS analysis (Bruker Daltonics). The following parameters for molecular feature MS:MS_COMMENTS identification and "bucketing" were set in the T-ReX 2D/3D workflow: For peak MS:MS_COMMENTS detection, a minimum intensity threshold of 1,000 counts is required, as well as MS:MS_COMMENTS a minimum peak duration of 7 spectra, with feature quantification determine MS:MS_COMMENTS using peak area. The file masses were recalibrated based on the external MS:MS_COMMENTS calibrant injected between 0-0.3 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples C2-01-8889 C2-02-8890 C3-01-8891 C3-02-8892 C4-01-8893 C4-02-8894 C5-01-8895 C5-02-8896 CR1-01-8897 CR1-02-8898 CR2-01-8899 CR2-02-8900 CR3-01-8901 CR3-02-8902 CR4-01-8903 CR4-02-8904 Hu4-01-8906 Hu4-02-8907 Hu6-01-8908 Hu6-02-8909 Hu7-01-8910 Hu7-02-8911 Hu8-01-8912 Hu8-02-8913 HuR1-01-8914 HuR1-02-8915 HuR2-01-8916 HuR2-02-8917 HuR3-01-8918 HuR3-02-8919 HuR6-01-8920 HuR6-02-8921 Factors Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:HU Group:HU Group:HU Group:HU Group:HU Group:HU Group:HU Group:HU Group:HUR Group:HUR Group:HUR Group:HUR Group:HUR Group:HUR Group:HUR Group:HUR (R)-Lipoic acid 432 654 624 582 392 530 354 324 514 494 544 470 390 422 332 458 518 454 216 408 281 284 310 420 512 494 374 324 320 452 442 514 2,3-Diaminopropionic acid 42366 37866 53018 53628 45974 59028 48318 37958 139176 118130 118500 106448 127906 106460 137960 131794 118934 93282 94584 83944 78794 79590 50784 48392 112730 102912 113418 120066 57474 54004 48694 46296 2,4-Diaminobutyric acid 321264 322430 356354 359890 335376 331278 337326 323878 385388 369604 355570 363158 317514 319384 368218 335316 332078 330504 380494 362396 391036 394986 337826 314972 344446 324178 356028 370130 366600 343674 380588 397126 2-Ethyl-2-hydroxybutyric acid 35792 36764 36768 37238 36106 36158 36236 36800 38456 36786 34300 33804 33284 35368 33408 33512 33220 34546 34334 32164 33935 34278 36682 32464 36016 33446 34488 33602 35580 34800 34830 36030 2-Hydroxycaproic acid 11606 10074 11192 11192 10280 11310 11382 11082 12120 12184 11066 11128 11252 12128 12388 12840 12310 10786 9318 9266 8859 8948 10732 10098 13546 10834 12348 12740 10976 11082 11356 12228 2-Methyl-3-ketovaleric acid 1308 1082 1572 1440 1132 940 1568 1360 1270 1100 1366 1006 830 1000 1156 1046 1356 1048 1226 1146 812 820 1352 1414 925 892 1046 1066 1225 1152 1032 958 2-Phenylaminoadenosine 5066 5020 8144 8484 4854 5116 4526 4762 5832 6666 5868 6150 5352 4934 6708 6382 5650 4782 5920 5814 6700 6768 5468 5652 5886 5284 6272 5426 5322 5374 7686 7568 2-Phenylbutyric acid 15078 14264 14926 14708 12700 15146 12440 12768 15466 15250 15756 14350 15724 17342 15726 15100 15254 15994 10890 10594 14531 14678 12934 13656 13994 15470 15100 15650 14800 13400 14292 13714 2-Pyrrolidinone 594 604 320 512 618 836 532 426 372 490 374 318 520 688 512 520 516 276 768 764 695 732 522 494 694 624 556 502 366 448 734 876 3,4,5-Trimethoxycinnamic acid 2144 2454 2120 2390 2236 2424 2670 2766 2345 2242 2344 2614 2018 2340 3306 3748 2736 2324 2324 2196 1661 1678 2018 2420 2262 2278 3086 2980 1956 2784 2622 2814 3,4-Dihydroxyphenylglycol 17606 19068 18412 16886 15660 17762 18146 17538 17348 20912 23798 23154 21868 23366 23270 25552 24018 24142 26114 26070 25336 25390 26928 34916 31250 30732 26498 25936 32992 27458 22390 24270 3-Hexenedioic acid 13506 12764 9462 10206 12178 12166 14134 14580 14920 16366 16824 14864 17204 19048 15614 16402 16438 14992 13226 12508 19081 19274 22198 20312 17126 16466 18082 17326 23490 19562 17184 18544 3-Hydroxy-4-methoxycinnamic aicd 8980 9666 3672 3318 6924 6918 9534 9058 14006 11088 15566 14642 10874 9704 9320 9088 3588 3922 5634 5668 4902 4952 4052 3770 11828 11914 8478 8886 6614 5716 5452 4726 3-Indolepropionic acid 2914 3004 3200 2334 3416 2710 3118 2456 1928 2670 3914 2890 3274 2398 4886 4164 3624 3308 2076 1954 3762 3800 2286 2382 3702 3564 5492 6426 4414 4824 2384 1858 3-Methylindole 17414 18748 19568 20592 20562 19526 17694 16008 18444 19438 19876 21340 20162 21548 26014 27576 19912 19070 13160 14296 14577 14724 21440 22124 18260 18624 18298 20562 15140 15048 20518 22046 3-Oxocholic acid 4176 3982 37606 33692 11028 10752 37848 34808 1626 1420 1234 1880 3266 2450 49220 50356 1578 1424 1364 1360 40844 41678 2226 1864 5738 5570 26518 27776 22682 23294 2100 1720 3-Phenylbutyric acid 56290 58484 60212 57150 56860 59048 61194 55742 59078 55528 51934 55852 58368 51250 56580 55590 54294 54106 50528 57100 54370 55480 56828 56654 54336 52932 54202 54748 59136 58914 55640 55190 3a,6b,7b-Trihydroxy-5b-cholanoic acid 305460 309498 271014 275142 354356 392784 337858 340206 325456 322386 338712 327446 375022 375566 539220 492080 377764 358686 449938 436540 402451 410664 429612 404250 320044 317614 348216 334092 468416 442030 431200 415280 5-Hydroxy-L-tryptophan 3900 3552 1776 2240 4256 4526 1640 2248 3326 3966 4072 4574 4662 3694 4496 4150 3718 4082 3625 3578 4025 3965 3294 3500 2924 2640 2212 2688 3034 3586 4280 4642 5-Methoxytryptophol 1308 1056 1626 1148 1310 1340 720 752 1192 1158 1106 1530 1874 1878 884 1170 758 674 1384 1266 3279 3346 715 640 1676 1646 1262 1854 1590 1744 2336 1564 7a-Hydroxy-3-oxo-5b-cholanoic acid 8706 9142 28600 29842 10806 11866 33774 34364 2775 2836 1376 1406 3600 3738 48536 47390 1510 1720 1625 1594 48780 49776 2092 2030 15198 12150 49354 50128 24788 24536 4320 4130 Acetoin 89278 91398 89064 87808 84328 90116 88398 85128 88780 94218 88466 85998 84814 81306 81796 78752 79586 79800 80350 84636 80489 82132 83382 77644 81852 82870 85448 78566 82754 76028 82862 84740 Acetone 782 568 586 770 1112 460 594 522 688 556 942 996 862 764 586 644 684 940 756 516 1075 1054 1046 1356 1046 978 924 628 776 756 774 992 Adenine 1084 1474 162 162 464 456 426 448 10568 9648 726 674 4130 4040 1122 1160 2244 2316 1940 1840 422 414 1025 992 372 300 256 305 586 390 8866 6624 Adenosine 5550 6272 5780 4966 26824 27266 3018 3654 84734 84064 98402 100200 100928 88092 5852 5244 23116 27556 814 830 0 0 6376 5992 5988 6436 2458 2714 5440 5898 31554 31124 Adenylsuccinic acid 1040 1114 1012 676 4028 3892 1225 1178 4966 4180 1190 1112 7234 7072 1878 1794 4264 4016 2266 2186 0 0 974 1226 5894 5206 431 364 2312 2476 2570 2426 All-trans-retinoic acid 390 388 390 406 268 296 390 248 246 344 330 384 282 368 382 338 336 286 500 368 310 304 430 478 366 404 374 374 400 394 372 368 Alpha-Aspartyl-lysine 1996 1872 2494 2374 1414 1624 1785 1690 1650 1924 1422 1332 2156 1896 997 1096 1646 1456 2274 2276 1940 1902 1280 1560 1428 2052 1864 2252 2438 2378 1411 1374 Aminocaproic acid 21856 21912 15072 15554 23396 24060 15884 14620 20580 18646 15547 15234 16214 17564 17704 19082 20094 21546 8262 7952 6393 6268 13992 14494 15898 15546 12898 11570 8870 9382 26950 26468 Aminopterin 14894 14326 17664 18666 14982 16364 13996 16220 16854 14992 15670 15604 17172 16684 23734 21960 16862 16924 11142 10612 9857 9664 15408 17026 14310 15824 18120 17568 16274 14198 14822 16304 Aspartame 79646 73718 113858 108080 89166 89984 81656 81256 68692 69754 68146 64210 88650 83796 122654 113610 67632 62876 40646 39590 44311 43442 58024 61188 72312 65842 73414 70298 54522 57086 77958 81026 Benzocaine 27028 22920 34382 38152 27356 27824 23406 24170 20588 16624 19916 17564 25168 24790 36806 33956 17134 20642 9034 9290 11149 11262 15588 17086 20048 19346 16710 18856 13742 13170 23962 22634 Benzoic acid 582 624 360 408 794 774 464 420 392 401 778 926 570 636 414 502 510 504 364 370 424 428 536 364 624 694 714 494 338 404 592 848 Beta-N-acetylglucosamine 560 582 424 574 656 654 442 374 856 610 668 806 1002 570 730 716 662 634 402 336 515 520 678 816 566 608 654 578 336 562 806 622 Cis-Aconitic acid 790 692 792 728 680 518 892 526 738 630 456 428 556 564 202 318 754 620 604 524 598 623 498 552 417 390 394 425 506 488 478 503 Citric acid 2400 1992 2436 2384 2380 2852 2256 1962 1582 1972 2790 2280 2556 2964 2590 2822 1834 2398 1524 1456 1315 1245 2032 3058 1800 2044 2444 3180 2366 3822 2335 2298 Cortexolone 9832 8944 5212 4876 18014 20168 9274 9584 12358 12708 22230 23064 39260 32090 45468 45132 8556 8660 15296 16574 10444 10140 21394 21266 15990 13592 10728 12522 11640 10120 10976 11070 Coumarin 5124 5316 6944 6874 5666 5060 6382 6598 5752 7936 4684 4800 7314 8854 9064 8952 6126 6066 5325 5117 4997 5032 4704 4889 3065 2796 6468 5996 6216 6146 6125 5974 Creatine 362 262 486 502 480 404 660 488 446 380 598 520 476 512 526 250 772 410 487 466 408 396 564 430 226 304 366 592 494 404 605 588 Cyclic AMP 812 788 782 704 122 440 160 125 936 776 918 560 1148 1402 645 612 674 684 458 456 344 334 698 442 408 356 314 355 425 331 418 512 Cytosine 4584 3514 3060 4234 4172 2820 3460 4154 5358 5448 4546 4092 6030 9744 4356 3786 6332 7890 4748 4630 4666 4530 4834 4534 5472 3940 5556 4904 8380 8188 9332 5674 Daidzein 874 1042 2118 2412 988 932 934 866 710 444 1244 1480 404 450 500 656 1004 1192 1506 1750 1796 1744 1924 1844 1852 1670 1450 1326 1465 1567 1392 1424 Dehydroascorbic acid 2644 2440 2360 2748 3100 2732 3264 2472 2212 1928 3372 3344 3296 3332 3120 4082 3264 3938 1418 1394 1725 1886 3744 4228 2274 3376 2600 3754 3998 3344 2098 2842 Dehydroepiandrosterone 1382 1702 724 692 1108 1187 766 684 3362 2460 1022 654 3240 2680 4414 4244 566 822 830 944 891 900 814 594 528 668 704 688 712 650 788 784 Diacetyl 2126 2486 1796 2404 2536 1746 2632 2552 2172 2250 3902 4198 1892 2890 2886 2790 2474 2812 1362 1472 1190 1214 1804 2190 2326 2240 2176 1858 1774 2524 2446 2884 DL-2-aminooctanoic acid 664 524 646 910 648 564 530 536 616 558 1108 904 1044 804 1274 1052 380 422 503 406 559 570 662 920 511 506 652 566 820 820 2526 2270 Ethanolamine 1110 1314 942 898 1106 1060 990 932 1478 1274 992 1250 1924 2198 1592 1496 1412 1034 987 995 825 915 960 1010 1442 1414 1082 1630 1866 970 1152 1270 Etiocholanolone 410 304 480 502 316 304 444 288 312 412 246 354 238 412 178 226 578 612 368 424 249 254 218 200 280 278 348 270 556 690 315 258 Gluconolactone 1768 1288 370 366 678 696 252 302 2164 2752 230 210 2114 2080 548 506 3670 3255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione 15410 17012 4872 4158 7552 7372 3906 2470 22316 22294 3420 3668 10060 9038 2027 1924 4074 3584 3084 3058 2005 2046 2802 2794 1420 1570 1232 988 2474 4572 3774 3660 Glycerophosphocholine 2656 3176 1492 1504 2072 2776 3002 2556 1886 2152 1748 1848 2236 2218 1228 1382 2258 2154 5298 3532 1513 1544 2494 2424 3196 3028 1125 1012 1856 1654 2200 2236 Glycine 24404 24616 3122 3126 10078 9256 2060 1952 79720 76376 1921 1866 41882 44096 4328 2600 7532 3154 0 0 0 0 2442 0 325 276 0 0 2369 2280 0 172 Guanidinosuccinic acid 1742 1478 988 908 2132 1664 530 884 1522 2252 1704 1700 1888 1802 1032 894 1316 1916 372 403 0 0 936 618 784 884 834 712 646 992 0 0 Guanosine 1189 1068 1364 1405 5340 6732 2054 2144 5526 4902 38588 40330 5458 5738 2547 2664 1992 1874 1787 1884 0 0 0 0 2354 2466 0 0 2896 2898 14887 14774 Guanosine monophosphate 1386 1394 882 922 5688 4988 360 388 4722 4890 850 278 8296 8871 986 994 8696 8140 11642 10116 596 608 830 914 1258 1476 0 0 808 864 10350 2194 Homocysteine 882 766 848 844 732 718 712 674 936 1058 822 782 1222 1198 1338 1696 660 650 0 0 0 0 774 620 634 524 516 496 390 1298 932 872 Homovanillic acid 2594 1966 1356 1352 2668 2600 1456 1854 1856 1802 2456 2640 2934 3020 3666 3310 1718 1326 1506 1404 1309 1336 1852 1492 1872 1850 1544 1922 1730 1858 3106 2844 Hydroxyindoleacetic acid 1676 1516 2036 2088 1300 1338 916 970 1104 1200 582 1258 1662 1100 2066 2430 1364 1652 278 936 1249 1274 1274 1126 1348 1292 742 1108 1476 1304 710 1138 Hyodeoxycholic acid 8926 7032 4194 5550 4520 5932 5590 4624 4720 4956 4670 4638 5690 4752 1996 2876 3576 4242 2526 2667 4708 4804 5986 4762 7274 6266 7710 8158 6128 7640 7546 6770 Hypoxanthine 106716 106852 108782 114494 128864 128784 110240 106234 121048 124312 27036 27674 134100 128052 22258 22286 55046 59096 9348 8910 2445 2898 1910 2126 82012 90662 2680 2466 122166 121730 18796 17808 Indole 124538 144022 147184 155922 172768 190024 148480 141300 145046 147356 167234 167168 166066 166902 222076 220164 152588 144376 95494 96842 106060 108224 177202 157958 135524 140516 128582 132254 119664 125644 160104 185544 Indoleacrylic acid 604360 599254 676290 679156 689284 660426 625168 598802 617650 639908 704668 705702 708430 704212 756534 755742 681506 674322 519880 500476 532601 543470 704306 701538 646434 642950 629642 637272 581738 576480 727796 729236 Inosine 41448 40088 38398 43038 50936 54436 39762 42662 52254 50714 63116 60070 50736 49408 21182 21762 21646 18732 13702 13924 13163 13432 11644 10914 29280 35508 21246 21638 46240 45810 61486 65744 Inosinic acid 436 532 188 192 1064 1077 0 0 950 886 0 0 892 982 0 0 758 1086 1125 1042 0 0 458 650 625 560 0 0 0 0 998 728 Isobutyric acid 161176 170430 200370 187384 180030 171850 172474 159646 186960 179726 165576 163192 159970 166856 168048 168816 170362 165012 226600 201668 205812 210012 183276 174144 176310 167390 167520 167182 162744 161480 162408 147232 Isovalerylcarnitine 11206 11918 16530 15440 12276 11712 16042 15592 23362 22000 20244 19664 30994 32412 41958 41848 12350 12966 8550 8478 12556 12812 15096 16314 13612 13916 21818 18708 19320 17574 13530 14594 Kynurenic acid 3152 2978 2376 1978 5066 5872 3770 3548 4150 3074 5100 4326 7982 7162 2998 3382 2248 1964 1058 1098 3197 3262 2528 2912 2872 3062 2574 2518 2674 2776 4076 4118 L-Acetylcarnitine 193136 178428 147888 148436 183518 183856 193020 212396 212458 206746 240602 244180 254012 297000 240154 256596 242778 265838 211156 207354 282422 288186 308716 304086 268342 250666 285200 286830 364888 291964 236798 218576 L-Alpha-aminobutyric acid 366 355 448 320 288 350 506 458 408 366 388 466 600 669 618 520 0 0 0 0 884 806 358 0 290 356 0 446 374 0 326 304 L-Carnitine 7906 7392 8228 9594 9118 7284 6606 7340 8058 9782 7208 6816 10994 10294 10926 9898 7224 8276 10974 8278 12856 13118 9564 10178 8246 7876 8590 8616 11774 10182 7714 7224 L-Glutamic acid 1806 2294 2584 2662 2756 3092 1798 2084 2214 2244 2300 3432 2796 4132 2694 2994 3254 3398 2930 2470 3489 3560 3994 4650 3814 2876 4900 5472 3814 4590 2102 2042 L-Kynurenine 2898 2812 4536 4582 4232 4426 2396 2430 2592 3160 3562 3122 2928 3004 4936 4730 3458 2648 1960 1868 2091 2134 2336 2328 4018 3004 2978 2120 2350 2486 2832 3380 L-Leucine 6178 5334 3936 3988 5224 5554 3220 3464 4958 5032 5462 3642 6294 6470 3792 5448 4536 5654 2490 2984 1695 1730 3650 3580 4362 4054 2292 2324 2836 3012 5276 4974 L-Norleucine 1592 1732 1926 1910 1796 1454 1690 1922 1736 1632 1868 2300 1386 2048 2526 2182 1534 1836 1960 1960 1691 1708 2286 1870 2046 1988 2588 2468 1514 1430 2264 2010 L-Phenylalanine 89734 90488 105044 117068 97998 93032 92938 93310 94828 97326 98632 91574 98660 105578 141610 131880 93866 90790 46678 44102 47050 46446 95594 93656 71260 78178 93406 93836 83966 83206 76362 87924 L-Tryptophan 158164 164328 195244 194834 211228 206268 178466 161908 176586 178988 204194 193994 201882 199760 273914 274260 186764 181632 129754 123984 133858 132140 199410 197752 173692 166558 156224 162012 146818 133930 217596 218252 L-Tyrosine 37916 37170 44802 44794 38298 37238 42250 41216 46744 45410 34522 36638 49120 51788 53336 50638 38288 40424 37541 38445 36487 35667 35382 36350 44258 45310 42232 42718 36356 37256 31306 31668 L-Valine 10064 8264 7506 7388 12336 11316 6316 7120 9518 9582 10902 7866 9406 10032 9708 10712 11528 10884 14125 13286 11352 11206 11510 10686 11414 14748 10062 10658 8326 6732 16200 19174 Leucinic acid 173754 180488 181254 177476 189566 191098 186128 188098 214356 195648 187232 184612 189814 173010 192762 129854 187356 179122 225618 234418 233223 230230 177192 178320 188814 180548 187472 176284 185798 177134 185534 173428 Levoglucosan 1502 1268 1170 1148 1504 1314 1150 946 1980 1430 688 662 1632 1258 1862 1364 1124 1012 0 0 0 0 1348 738 885 710 705 658 1376 1504 0 190 Levulinic acid 1012 956 1506 1196 758 674 742 1054 878 1024 1118 1192 896 1178 1102 948 1118 1414 1150 1510 1257 1315 1316 1068 1070 1164 1346 1378 898 1052 1464 1411 m-Coumaric acid 1950 2756 3672 3506 3266 3498 3118 2908 3122 3030 1470 1912 4464 5902 4634 4446 2214 1410 1072 914 1035 1022 1206 1932 2080 1600 1914 2026 1598 1758 3474 3138 Maltitol 28454 24810 28342 27220 28078 27408 25024 27078 26654 24384 26458 24666 23460 30178 24880 24890 26438 30798 39178 35938 32704 32284 34570 31018 27146 32978 33768 36818 34738 31414 30754 34252 Mannitol 19974 20410 21058 23186 20400 21016 21588 19582 23076 23760 20390 21822 22414 24234 20024 21310 21518 25182 25960 24114 24498 24184 28192 27458 24928 26166 28124 27688 24828 23482 24220 25490 Melatonin 5112 4782 4482 4740 4416 4776 3704 3976 4518 4514 4110 3770 5756 4086 5100 5088 4248 5078 4188 4112 3649 3602 4452 4560 4252 3908 4722 4864 4240 5148 4892 4254 Methylhippuric acid 2188 2032 2552 2486 2260 2178 2414 2180 2692 1926 2088 1872 1854 1938 2342 2732 2318 2564 1594 1498 1372 1354 2128 1996 1660 1990 2452 2068 1746 2330 1598 1878 Metoprolol 17120 15432 21256 19674 19704 20628 13344 13584 25108 23530 12796 13870 19916 18130 16946 16574 8760 8188 14036 12174 10957 10816 8382 8028 12264 11034 13746 14972 17696 15992 23644 25440 Mevalonic acid 10588 9620 10238 11578 9074 7862 10444 12028 11562 10144 11062 9388 14108 11126 12072 12780 13198 10466 340 0 0 0 10256 9889 4214 3730 9554 3324 2148 8834 1521 1486 N-Acetyl-L-alanine 10142 9160 11730 11154 10062 10080 11206 11858 10472 10498 11584 11172 8982 9812 9782 8586 9862 11216 9344 9662 7912 7810 9796 8894 9858 9716 12310 12232 10234 9696 6702 8692 N-Acetyl-L-phenylalanine 908 860 1062 840 880 788 1056 918 1718 1710 1048 1312 1690 1402 1260 1636 944 784 0 0 533 526 654 894 1408 1346 936 958 302 428 1404 1576 N-Acetylglutamic acid 624 534 596 290 422 476 292 568 886 934 364 546 1428 738 820 846 406 566 0 0 0 0 372 430 0 0 278 158 0 538 0 0 N-Methyl-D-aspartic acid 1364 1258 366 606 384 398 510 370 4734 3964 372 456 3384 3076 864 572 414 486 0 0 0 0 504 0 0 176 322 0 0 474 0 0 Niacinamide 9878 11480 11640 11268 11478 11340 12074 13814 14010 13186 14254 13942 12166 11080 12692 13708 12422 12810 11100 11990 9585 9462 10678 10822 11480 12932 11644 13250 12828 9938 10170 11528 Nutriacholic acid 37202 31046 18986 24002 28376 28482 31854 33598 25132 26328 27372 35162 33432 14160 13328 12964 14346 16674 14856 12616 27456 27104 30892 26288 52150 35618 40570 36436 47676 47056 44184 39196 p-Octopamine 1878 1974 2624 2456 2576 1944 1788 2252 1706 1612 2354 2740 1328 1340 1462 1282 2958 2770 0 0 0 0 1434 2096 1954 1754 2010 2115 1584 964 2002 1970 Pantothenic acid 35856 36094 38662 37958 38850 36056 32794 32448 56988 58060 45530 37990 62352 60772 68418 66002 38080 39090 23794 24934 20793 20526 39848 40416 30458 32780 32246 31910 39042 37026 52052 50760 PC(18:1(9Z)/18:1(9Z)) 13768 14870 14386 5776 7564 4594 3068 2572 15066 17010 18308 21784 21976 27036 19692 18354 15226 14042 16326 15498 13632 13770 18606 21416 19728 22268 15434 10126 11740 22410 15450 18970 Phenylacetaldehyde 43662 46098 44364 47292 45608 44612 48444 43658 46296 45796 45960 44046 42464 45262 42440 42956 41126 41416 39560 43386 44974 45428 41264 41542 40814 43186 45748 41736 50778 44398 43448 41468 Phosphocreatine 32260 33140 51474 51956 54928 49376 32980 32338 44308 37990 35634 37708 32326 31776 51336 45504 47228 42046 25354 52128 61166 61784 48510 48148 33988 30386 51372 48670 48782 48002 34564 34442 Phosphorylcholine 426 480 454 518 646 655 344 262 556 410 420 488 622 424 726 592 506 452 0 0 465 470 628 688 378 664 346 0 156 406 0 0 Progesterone 4764 5072 5296 5692 6188 5708 6548 7014 5232 6858 6604 6576 5762 6552 8936 7836 7432 7172 6098 6550 6934 7004 6200 6358 6766 8154 7456 7552 7976 8106 7534 8532 Propionic acid 120484 117108 128026 123316 127038 125324 124170 127022 126846 122346 121650 113124 123130 127594 144872 134406 124274 117986 92698 99692 141675 143106 119584 110572 116884 124330 140920 125590 109286 121998 108160 192364 Pyridine 0 0 204 0 126 466 2832 3248 10564 9148 0 276 216 0 4482 4758 6580 6810 6824 6448 3226 3268 2102 1802 1160 184 130 0 0 146 0 336 Pyroglutamic acid 4808 4160 4864 5102 3560 3628 3326 3388 5388 5784 4200 3700 9126 10664 5414 5752 3338 4832 0 0 306 310 4272 7846 6336 6208 6934 7234 6590 6116 5145 4994 Pyrrolidonecarboxylic acid 5418 5248 1010 700 2806 2818 660 682 7404 8116 620 838 7436 7360 898 924 1710 2004 1226 1976 1441 1460 1394 1808 1390 1290 714 486 1564 930 13204 11276 Pyruvaldehyde 7128 8322 8100 7760 7642 7118 7666 7654 7572 7176 6764 7062 7318 8566 8548 7788 7748 8272 6998 6554 6447 6532 7488 7346 7640 8060 8170 9360 7142 8836 7268 8684 Riboflavin 5306 4798 6156 6610 5394 4238 6040 5402 4470 4524 4828 3780 6154 5294 8736 9344 4466 4274 3130 3258 4726 4788 5158 4340 4584 5412 4454 4628 5196 5716 6538 6492 Saccharopine 2490 3244 2630 3572 2476 2554 2936 3698 2238 3066 3260 2966 2464 2348 2670 2736 2752 3356 3564 2702 2507 2540 2508 3218 2284 2402 2650 1900 1948 2002 2486 2302 Salbutamol 428 456 424 328 484 316 370 192 5076 4308 448 598 3854 3084 8030 8168 0 446 365 346 332 336 298 336 326 314 316 0 292 406 0 394 Salicin 47180 47614 52142 53480 52438 44892 54252 50780 48006 47378 52396 48950 52416 54512 56426 60152 56778 49900 60290 61382 32008 32430 50874 47386 62160 52302 55660 52442 50976 49800 62508 57504 Sebacic acid 24152 24510 26594 27140 26148 26146 25076 25544 27342 29650 27608 27130 28328 27998 29684 27350 26582 25222 26822 26718 21765 22052 27390 25690 25142 26314 22300 27850 27780 22764 24650 22884 Serotonin 74104 67882 52794 52848 83638 75906 40974 42356 70844 64392 60104 56606 76142 67642 68598 60056 68900 61260 42206 44744 48422 49428 55064 52726 52696 54336 51718 49268 54594 59960 54052 64294 Sphinganine 2614 3076 2306 2016 2130 1952 1298 2102 8984 8704 2088 1834 7764 7220 1648 1430 1838 1706 1070 1860 995 1008 1050 928 8176 6474 1330 1966 4716 5876 5532 5974 Stearic acid 2116 2308 2438 2378 2582 2808 2546 2386 2466 2926 2856 2438 2814 2708 2620 3084 2728 2660 1836 1628 1309 1326 3540 3008 3248 2496 2364 2624 2650 2808 2590 2624 Succinylacetone 10320 10098 9732 9280 7268 7930 10416 7864 7686 7704 7638 9696 8220 8918 7294 7524 9438 10472 8108 10184 10391 10528 9122 9892 10530 11076 11602 9598 8544 7868 10014 10258 Taurocholic acid 3936 4810 70354 65324 3720 3740 18102 19042 1022 914 12252 10272 955 942 67472 76852 632 690 2150 2056 151446 152976 1854 1448 4106 3894 35068 34958 44868 47612 1742 1852 Thymidine 7074 5714 10244 9512 5528 6436 5790 5642 8594 7858 6624 8450 10582 10120 13398 10242 10094 8136 5112 4982 4778 4826 6492 7180 6486 8224 8802 10100 7170 6894 7932 7534 Thymine 5278 4926 8924 8132 4180 5460 4950 5596 5846 5942 6240 4718 9142 7794 8464 8966 6442 6286 4102 4324 4534 4580 5220 6314 5534 6758 7158 7908 5998 4932 4692 7270 Trimethylamine 6020 5486 1490 1724 3792 4084 5888 4416 9334 9406 37196 33640 11302 10566 8962 9722 1990 2120 2198 2592 2101 2122 1914 2318 7589 8070 4294 4330 3388 4018 4048 4748 Urea 8850 8302 13090 12092 13218 12304 6634 7830 9516 11062 9048 9894 8602 11042 11038 14308 12118 11646 9818 9852 15598 15756 12336 12736 9946 11704 17076 14324 16018 13606 9844 11528 Uric acid 131266 142164 118402 104680 119414 121842 130116 126828 165150 173120 129384 122902 158270 167480 150540 153962 128968 154080 141390 156310 145871 152114 112336 120356 116376 129954 141578 123864 152980 160964 151040 155990 Xanthine 13274 15022 9076 8522 6922 5896 12330 10452 36070 31186 10380 9936 13750 13066 5162 4796 7838 5708 6346 6236 1335 1348 3276 3092 4488 7340 3844 2950 7532 9260 21322 21510 Xanthosine 7954 7360 6404 5818 4348 3332 5506 5674 18272 18172 4892 5522 5904 7940 3832 3318 4504 5172 490 2746 651 658 1758 1762 3262 5962 2876 2484 3628 5214 13450 17296 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. (R)-Lipoic acid 0.89 207.05065 2,3-Diaminopropionic acid 12.28 105.06992 2,4-Diaminobutyric acid 13.27 119.08555 2-Ethyl-2-hydroxybutyric acid 16.48 133.086 2-Hydroxycaproic acid 6.9 133.08593 2-Methyl-3-ketovaleric acid 4.34 131.07029 2-Phenylaminoadenosine 10.96 359.1492 2-Phenylbutyric acid 9.9 165.0913 2-Pyrrolidinone 2.18 86.06033 3,4,5-Trimethoxycinnamic acid 4.98 239.08504 3,4-Dihydroxyphenylglycol 2.31 171.06279 3-Hexenedioic acid 1.83 145.04955 3-Hydroxy-4-methoxycinnamic aicd 5.54 195.06288 3-Indolepropionic acid 9.93 190.08656 3-Methylindole 5.97 132.08075 3-Oxocholic acid 11.41 389.26846 3-Phenylbutyric acid 15.67 165.09118 3a,6b,7b-Trihydroxy-5b-cholanoic acid 7.45 409.29235 5-Hydroxy-L-tryptophan 4.83 221.09242 5-Methoxytryptophol 9.68 192.10259 7a-Hydroxy-3-oxo-5b-cholanoic acid 11.74 391.28429 Acetoin 15.66 89.05975 Acetone 0.31 59.04931 Adenine 5.15 136.06176 Adenosine 4.59 268.10412 Adenylsuccinic acid 4.97 464.0815 All-trans-retinoic acid 0.81 301.21263 Alpha-Aspartyl-lysine 12.48 262.13519 Aminocaproic acid 6.09 132.10189 Aminopterin 5.13 441.16894 Aspartame 6.4 295.12889 Benzocaine 6.4 166.08654 Benzoic acid 8.42 123.04421 Beta-N-acetylglucosamine 5.33 222.09522 Cis-Aconitic acid 2.96 175.02282 Citric acid 2.18 193.03433 Cortexolone 10.73 347.22189 Coumarin 3.19 147.0441 Creatine 7.96 132.07214 Cyclic AMP 4.99 330.06386 Cytosine 1.74 112.05044 Daidzein 9.39 255.06571 Dehydroascorbic acid 2.19 175.02375 Dehydroepiandrosterone 12.04 289.21634 Diacetyl 5.53 87.04426 DL-2-aminooctanoic acid 9.83 160.13347 Ethanolamine 2.25 84.04458 Etiocholanolone 4.03 291.232 Gluconolactone 3.7 179.04853 Glutathione 2.12 308.09115 Glycerophosphocholine 1.14 258.1101 Glycine 3.71 76.03946 Guanidinosuccinic acid 4.48 176.07068 Guanosine 4.73 284.09935 Guanosine monophosphate 2.12 364.06512 Homocysteine 4.6 136.03929 Homovanillic acid 5.67 183.06522 Hydroxyindoleacetic acid 5.11 192.06563 Hyodeoxycholic acid 20.15 393.29791 Hypoxanthine 4.73 137.04578 Indole 5.97 118.06496 Indoleacrylic acid 5.97 188.07058 Inosine 4.74 269.08876 Inosinic acid 2.12 349.05454 Isobutyric acid 14.49 89.05963 Isovalerylcarnitine 6.38 246.17011 Kynurenic acid 6.46 190.05003 L-Acetylcarnitine 1.84 204.12303 L-Alpha-aminobutyric acid 4.74 104.06833 L-Carnitine 1.15 162.11253 L-Glutamic acid 5 148.06053 L-Kynurenine 5.11 209.09216 L-Leucine 5.94 132.10191 L-Norleucine 8.51 132.102 L-Phenylalanine 5.13 166.08636 L-Tryptophan 5.97 205.09716 L-Tyrosine 2.99 182.08163 L-Valine 1.58 118.0862 Leucinic acid 14.47 133.08608 Levoglucosan 4.5 163.06133 Levulinic acid 4.56 117.05475 m-Coumaric acid 5.38 165.05458 Maltitol 1.22 345.1392 Mannitol 1.23 183.08637 Melatonin 6.55 233.1261 Methylhippuric acid 5.13 194.07888 Metoprolol 11.51 268.18845 Mevalonic acid 4.35 171.06288 N-Acetyl-L-alanine 1.34 132.06549 N-Acetyl-L-phenylalanine 6.55 208.09689 N-Acetylglutamic acid 2.89 190.07105 N-Methyl-D-aspartic acid 3.53 148.06055 Niacinamide 6.81 123.06043 Nutriacholic acid 20.06 413.26649 p-Octopamine 2.98 154.08399 Pantothenic acid 5.5 220.11839 PC(18:1(9Z)/18:1(9Z)) 19.55 786.6007 Phenylacetaldehyde 15.66 121.06492 Phosphocreatine 12.13 212.03765 Phosphorylcholine 12 185.08061 Progesterone 8.35 315.22821 Propionic acid 4.94 75.04412 Pyridine 10.71 80.05037 Pyroglutamic acid 2.26 130.04985 Pyrrolidonecarboxylic acid 4.95 130.04981 Pyruvaldehyde 7.73 73.02847 Riboflavin 6.82 377.14506 Saccharopine 0.76 277.13709 Salbutamol 12.03 240.15537 Salicin 4.96 287.10605 Sebacic acid 7.74 102.06772 Serotonin 4.82 177.10244 Sphinganine 12.07 302.30556 Stearic acid 22.57 285.2788 Succinylacetone 18.82 159.06525 Taurocholic acid 11.08 516.29918 Thymidine 5.25 243.09757 Thymine 5.24 127.05015 Trimethylamine 5.54 60.08088 Urea 12.14 61.03973 Uric acid 2.16 169.0353 Xanthine 4.99 153.04074 Xanthosine 4.99 285.08306 METABOLITES_END #END