#METABOLOMICS WORKBENCH efahy_20230425_000001 DATATRACK_ID:3884 STUDY_ID:ST002579 ANALYSIS_ID:AN004250 PROJECT_ID:PR001020 VERSION 1 CREATED_ON 06-05-2024 #PROJECT PR:PROJECT_TITLE MoTrPAC PR:PROJECT_SUMMARY MoTrPAC is a national research consortium designed to discover and perform PR:PROJECT_SUMMARY preliminary characterization of the range of molecular transducers (the PR:PROJECT_SUMMARY "molecular map") that underlie the effects of physical activity in humans. The PR:PROJECT_SUMMARY program's goal is to study the molecular changes that occur during and after PR:PROJECT_SUMMARY exercise and ultimately to advance the understanding of how physical activity PR:PROJECT_SUMMARY improves and preserves health. Preclinical and clinical studies will examine the PR:PROJECT_SUMMARY systemic effects of endurance and resistance exercise across a range of ages and PR:PROJECT_SUMMARY fitness levels by molecular probing of multiple tissues before and after acute PR:PROJECT_SUMMARY and chronic exercise. This program is the largest targeted NIH investment of PR:PROJECT_SUMMARY funds into the mechanisms of how physical activity improves health and prevents PR:PROJECT_SUMMARY disease. The MoTrPAC program is supported by the NIH Common Fund and is managed PR:PROJECT_SUMMARY by a trans-agency working group representing multiple NIH institutes and PR:PROJECT_SUMMARY centers, led by the NIH Office of Strategic Coordination, National Institute of PR:PROJECT_SUMMARY Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes PR:PROJECT_SUMMARY and Digestive and Kidney Diseases, National Institute on Aging, and National PR:PROJECT_SUMMARY Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee: PR:PROJECT_SUMMARY Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion PR:PROJECT_SUMMARY Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac PR:PROJECT_SUMMARY Bioinformatics / Data Coordination Center. PR:INSTITUTE MoTrPAC PR:LAST_NAME Ashley PR:FIRST_NAME Euan PR:ADDRESS Falk Building CV267, 870 Quarry Road, Stanford, California 94305 PR:EMAIL motrpac-data-deposition@lists.stanford.edu PR:PHONE (650) 725-1846 PR:DOI http://dx.doi.org/10.21228/M8V97D #STUDY ST:STUDY_TITLE MoTrPAC: Endurance exercise training study in young adult rats, Tissue:Plasma - ST:STUDY_TITLE Targeted Amines ST:STUDY_SUMMARY The goal of the endurance exercise training study in young adult rats (internal ST:STUDY_SUMMARY code: PASS1B-06) was to perform exercise training studies in adult (6 month) ST:STUDY_SUMMARY F344 rats, and from these rats collect as many tissues as feasible in order to ST:STUDY_SUMMARY provide high quality samples for detailed analysis by chemical analysis sites. ST:STUDY_SUMMARY Tissues were collected from 10-12 rats sedentary control rats concurrent with ST:STUDY_SUMMARY the collection of the 8-week training groups. The 8-week training group and ST:STUDY_SUMMARY controls were from the same cohort and same age at euthanasia (either 8). For ST:STUDY_SUMMARY the older age group, an additional set of controls (n=5-6) were collected with ST:STUDY_SUMMARY the 1-2 week training group. Rats were either sedentary or underwent an exercise ST:STUDY_SUMMARY training program. Rats were exercised on the rodent treadmill 5 days per week ST:STUDY_SUMMARY using a progressive training protocol designed to exercise the rats at ST:STUDY_SUMMARY approximately 70% of VO2max as outlined in the Table on the next page. Training ST:STUDY_SUMMARY was performed no earlier than 10:00 am and no later than 5:00 pm over 5 ST:STUDY_SUMMARY consecutive days per week. Training was initiated with the treadmill set at 70% ST:STUDY_SUMMARY of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of ST:STUDY_SUMMARY exercise was increased by one minute each day until day 31 of training (start of ST:STUDY_SUMMARY week 7), when a duration of 50 min was reached. Speed and grade of each training ST:STUDY_SUMMARY session increased in larger increments due to treadmill parameters. The highest ST:STUDY_SUMMARY intensity and duration of training began on day 31. This intensity was ST:STUDY_SUMMARY maintained for the final 10 days of the protocol to ensure steady state had been ST:STUDY_SUMMARY achieved. If any rats were unable to perform at least 4 days of training per ST:STUDY_SUMMARY week they were removed from the study and euthanized. It is important to note ST:STUDY_SUMMARY that the starting treadmill speed varied depending on the sex and age of the ST:STUDY_SUMMARY rat. The initial and maximum speeds were based on VO2max measurements obtained ST:STUDY_SUMMARY during the pre-training testing of the compliant rats. Rats assigned to the ST:STUDY_SUMMARY control group followed a schedule similar to the training group. They were ST:STUDY_SUMMARY placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The ST:STUDY_SUMMARY treadmill was set at 0 m/min at an incline that corresponded to the incline ST:STUDY_SUMMARY being used by the training group. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Internal Medicine ST:LABORATORY Mayo Clinic Metabolomics Resource Core (MCMRC) ST:LAST_NAME Nair ST:FIRST_NAME K. Sreekumaran ST:ADDRESS 200 1st St SW, Rochester, MN 55902 ST:EMAIL nair@mayo.edu ST:PHONE (507) 284-2511 ST:SUBMIT_DATE 2023-04-25 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1628FB23-6F66-47D4-8D82-63C87726F0FD 90245013110 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_36.RAW SUBJECT_SAMPLE_FACTORS 69FD4884-786D-4F2A-97B1-6174FBD25D60 90248013110 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_37.RAW SUBJECT_SAMPLE_FACTORS 07AF7369-F082-4CA7-99D5-D973F4A162C9 90252013110 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_40.RAW SUBJECT_SAMPLE_FACTORS F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17 90265013110 Group:Control | Timepoint:8 weeks of training or 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E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF 90292013110 Group:Training | Timepoint:4 weeks of training | Sex:Male RAW_FILE_NAME=15dec20_51.RAW SUBJECT_SAMPLE_FACTORS 0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E 90251013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_38.RAW SUBJECT_SAMPLE_FACTORS 2479BEE5-2A38-4D09-B15B-B1715F561A9F 90254013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_41.RAW SUBJECT_SAMPLE_FACTORS 0A4A7935-3AF4-463F-84E3-DCF07671509D 90258013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_42.RAW SUBJECT_SAMPLE_FACTORS 04C84D7E-FC8C-422F-AE4B-CAFADB63407B 90259013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_43.RAW SUBJECT_SAMPLE_FACTORS 2B969165-1A52-43AA-8FD9-39AFA62F094F 90267013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female RAW_FILE_NAME=15dec20_46.RAW SUBJECT_SAMPLE_FACTORS 0BD282C7-7832-4581-9089-08A32D557034 90218013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male RAW_FILE_NAME=15dec20_27.RAW SUBJECT_SAMPLE_FACTORS 955498F4-70A0-4D50-A2BA-619A8FED8FEF 90222013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male RAW_FILE_NAME=15dec20_28.RAW SUBJECT_SAMPLE_FACTORS CFE06932-9314-4BCC-B2D9-73883D5FCDFB 90223013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male RAW_FILE_NAME=15dec20_29.RAW SUBJECT_SAMPLE_FACTORS 3719CB62-B551-49BE-94A0-E51DFE13D30D 90225013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male RAW_FILE_NAME=15dec20_30.RAW SUBJECT_SAMPLE_FACTORS F65955CE-E49F-48C7-B861-02A2FDF6F9B8 90227013110 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male RAW_FILE_NAME=15dec20_31.RAW #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Homogenized in PBS, isotope IS added, deproteinized SP:SAMPLEPREP_PROTOCOL_FILENAME pass1b_experimental_design_metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Analytes were chromatographically separated with 40 minutes LC gradient CH:METHODS_FILENAME pass1b_amines_methods.pdf CH:INSTRUMENT_NAME Waters Acquity UPLC CH:COLUMN_NAME Acquity UPLC BEH C8 (150 x 2.1mm, 1.7um) CH:COLUMN_TEMPERATURE 43C CH:FLOW_GRADIENT t=0 min: 99.9%/0.1% (%A/%B) @ 0.4 ml/min | t=1 min: 99.9%/0.1% (%A/%B) @ 0.4 CH:FLOW_GRADIENT ml/min | t=2 min: 99.9%/0.1% (%A/%B) @ 0.4 ml/min | t=5.5 min: 98.1%/1.9% CH:FLOW_GRADIENT (%A/%B) @ 0.4 ml/min | t=6.5 min: 98%/2% (%A/%B) @ 0.4 ml/min | t=10 min: CH:FLOW_GRADIENT 97.5%/2.4% (%A/%B) @ 0.4 ml/min | t=12 min: 96%/4% (%A/%B) @ 0.4 ml/min | t=20 CH:FLOW_GRADIENT min: 88%/12% (%A/%B) @ 0.4 ml/min | t=27 min: 86.5%/13.5% (%A/%B) @ 0.4 ml/min | CH:FLOW_GRADIENT t=31 min: 80%/20% (%A/%B) @ 0.4 ml/min | t=32 min: 2%/98% (%A/%B) @ 0.5 ml/min | CH:FLOW_GRADIENT t=35 min: 2%/98% (%A/%B) @ 0.5 ml/min | t=35.5 min: 99.9%/0.1% (%A/%B) @ 0.4 CH:FLOW_GRADIENT ml/min | t=39 min: 99.9%/0.1% (%A/%B) @ 0.4 ml/min CH:FLOW_RATE 0.4 ml/min; 0.5 ml/min CH:SOLVENT_A 1% acetonitrile/99% water; 0.1% formic acid CH:SOLVENT_B 1% water, 99% Acetonitrile CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo TSQ Quantiva MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS Multiple reaction monitoring mode (MRM); peak integration, concentrations MS:MS_COMMENTS calculated against multi-point standard curves; MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Micromolar MS_METABOLITE_DATA_START Samples 90245013110 90248013110 90252013110 90265013110 90266013110 90217013110 90229013110 90232013110 90237013110 90239013110 90559013110 90560013110 90564013110 90567013110 90571013110 90421013110 90422013110 90423013110 90426013110 90430013110 90576013110 90578013110 90581013110 90585013110 90587013110 90439013110 90441013110 90444013110 90449013110 90450013110 90406013110 90410013110 90412013110 90416013110 90420013110 90280013110 90281013110 90283013110 90289013110 90292013110 90251013110 90254013110 90258013110 90259013110 90267013110 90218013110 90222013110 90223013110 90225013110 90227013110 Factors Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male 1-Methylhistidine 11.7000 10.2000 10.2000 10.2000 10.7000 24.3000 24.0000 22.3000 17.7000 17.0000 12.2000 7.4000 12.8000 12.8000 8.5000 17.7000 15.1000 17.7000 18.0000 19.9000 8.0000 6.8000 8.7000 10.7000 12.1000 18.5000 22.0000 16.5000 13.8000 19.4000 12.2000 10.4000 10.4000 9.3000 7.6000 20.0000 15.6000 21.9000 20.9000 15.7000 12.0000 13.9000 9.8000 7.0000 10.1000 16.4000 18.3000 20.6000 24.3000 18.1000 3-Methylhistidine 1.8000 3.3000 3.5000 1.7000 2.5000 2.9000 4.0000 2.7000 3.2000 3.5000 2.6000 1.9000 5.2000 3.4000 2.1000 5.6000 2.7000 4.0000 3.5000 2.1000 3.3000 1.6000 2.1000 2.5000 3.5000 3.9000 4.9000 5.2000 4.0000 6.4000 5.2000 4.8000 4.1000 2.2000 2.8000 4.2000 3.8000 4.6000 3.4000 3.1000 3.7000 2.1000 1.6000 2.6000 2.3000 1.9000 3.2000 2.9000 3.0000 2.4000 Alanine 303.8000 317.3000 310.6000 385.4000 291.2000 350.2000 454.2000 378.6000 420.2000 358.2000 363.1000 324.2000 327.4000 356.0000 364.4000 318.1000 376.9000 368.2000 352.0000 368.7000 315.2000 304.1000 305.4000 288.5000 288.9000 366.1000 359.9000 340.2000 356.4000 408.6000 371.6000 281.0000 482.4000 424.4000 326.3000 436.5000 435.0000 336.3000 346.1000 354.4000 332.3000 384.9000 416.8000 495.6000 375.0000 368.1000 446.2000 448.6000 451.7000 526.0000 alpha-Aminoadipic acid 0.4160 0.3300 0.5170 0.4410 0.5970 0.5720 0.6140 0.6730 0.7120 0.5230 0.5850 0.3330 0.7010 0.6560 0.5170 0.6350 0.6330 0.6380 0.6990 0.4600 0.6140 0.5190 0.5490 0.7410 0.6430 0.6280 0.5890 0.6070 0.5000 0.6650 0.4780 0.4550 0.4100 0.4220 0.3320 0.5990 0.5800 0.6540 0.6160 0.5230 0.4160 0.5250 0.3390 0.3970 0.5050 0.5220 0.7080 0.5740 0.5470 0.7260 alpha-Amino-N-butyric acid 33.5000 22.3000 36.6000 4.5000 25.3000 8.0000 9.4000 7.5000 4.9000 5.3000 23.6000 17.9000 35.8000 32.9000 22.9000 6.7000 6.9000 6.3000 7.8000 7.5000 42.1000 24.2000 33.1000 23.1000 31.9000 11.8000 4.1000 13.3000 5.5000 8.6000 14.6000 18.2000 6.4000 10.7000 10.9000 7.8000 4.7000 10.6000 8.7000 6.6000 27.4000 29.8000 9.4000 6.5000 9.9000 7.5000 6.2000 6.4000 5.3000 4.4000 Anserine 0.2100 0.1200 0.1200 0.1900 0.1700 0.1300 0.2500 0.2800 0.2600 0.2400 0.2200 0.1900 0.2100 0.2000 0.2300 0.2900 0.2900 0.2600 0.2800 0.2500 0.2300 0.2100 0.1900 0.2400 0.1800 0.2500 0.2600 0.2600 0.3300 0.3000 0.2600 0.2200 0.2400 0.2200 0.2100 0.2100 0.2500 0.1800 0.1600 0.1500 0.1400 0.1400 0.1300 0.1500 0.1800 0.1800 0.2100 0.2200 0.2900 0.3100 Arginine 63.1000 66.6000 66.3000 73.7000 66.5000 83.5000 74.9000 69.1000 86.2000 68.7000 59.8000 54.1000 51.0000 64.4000 50.2000 47.8000 72.3000 60.6000 66.6000 64.9000 67.8000 69.5000 52.1000 64.8000 47.7000 67.7000 72.6000 81.6000 43.7000 59.9000 79.9000 39.4000 49.0000 77.8000 48.4000 89.1000 117.0000 81.6000 69.0000 79.7000 70.0000 111.0000 114.1000 78.4000 99.3000 88.1000 96.8000 95.3000 116.1000 103.5000 Asparagine 62.1000 73.3000 83.3000 73.6000 80.0000 76.3000 86.6000 75.1000 83.1000 66.4000 82.5000 76.1000 96.0000 87.2000 68.8000 72.9000 76.2000 74.4000 74.3000 72.4000 69.1000 79.4000 67.5000 68.2000 90.7000 74.7000 76.2000 66.6000 66.7000 77.3000 76.4000 74.7000 86.2000 82.0000 79.1000 79.1000 89.9000 70.6000 71.8000 67.3000 74.5000 73.5000 84.1000 78.4000 76.3000 74.1000 84.5000 83.5000 90.2000 91.3000 Aspartic Acid 3.5000 3.5000 2.9000 4.0000 9.7000 5.5000 4.9000 5.1000 14.2000 4.6000 3.5000 3.2000 4.8000 4.6000 6.0000 4.4000 3.6000 3.6000 4.0000 3.6000 4.3000 13.6000 3.7000 8.3000 5.0000 5.6000 4.1000 7.7000 4.4000 6.8000 4.4000 8.8000 4.4000 4.0000 6.4000 4.7000 11.0000 5.9000 4.1000 7.3000 3.6000 5.0000 3.7000 4.4000 6.1000 4.9000 5.9000 4.3000 4.2000 3.6000 beta-Alanine 0.5100 0.0600 0.3700 beta-Aminoisobutyric acid Carnosine 0.1020 0.0960 0.0830 0.0750 0.1560 0.0580 0.1320 0.1010 0.1950 0.0790 0.0700 0.1090 0.1140 0.1050 0.1790 0.1330 0.0880 0.1290 0.1330 0.0890 0.1300 0.2860 0.1190 0.1550 0.1030 0.1230 0.1080 0.1540 0.1780 0.1370 0.1070 0.1380 0.1010 0.1260 0.1290 0.0860 0.1970 0.1070 0.0790 0.1220 0.0880 0.1090 0.0620 0.0760 0.1050 0.0990 0.0770 0.0740 0.0880 0.0860 Citrulline 94.3000 80.6000 87.9000 94.3000 93.2000 67.7000 70.4000 71.8000 71.2000 69.1000 106.6000 88.0000 113.0000 113.4000 111.0000 72.7000 77.7000 76.1000 81.7000 71.0000 89.8000 120.1000 102.3000 99.3000 123.7000 71.0000 72.5000 76.8000 69.8000 78.5000 107.5000 94.7000 96.6000 110.6000 99.2000 59.9000 69.0000 62.9000 65.6000 63.6000 81.3000 82.6000 89.7000 89.2000 83.4000 57.7000 72.1000 66.4000 70.2000 72.1000 Cystathionine 1 0.5720 0.7920 0.7950 0.4090 0.6940 0.9990 0.8490 0.6070 0.8030 0.6460 0.6130 0.8210 0.8870 0.8140 1.1120 0.7510 0.9010 0.9180 0.8250 0.7050 0.6620 1.1430 0.8850 0.6210 0.8670 0.7230 0.8330 1.0250 0.6880 0.8940 0.8400 0.5870 0.4360 0.4570 0.7400 0.3670 0.3420 0.9140 0.4040 0.5860 0.4220 0.5470 0.6130 0.4800 0.4150 0.3270 0.2930 0.3020 0.3940 0.4720 Cysteine 29.0000 26.3000 33.6000 29.7000 34.6000 16.3000 25.3000 26.0000 32.2000 22.1000 27.1000 11.7000 28.9000 27.6000 22.5000 16.8000 18.8000 17.6000 17.2000 18.6000 25.5000 27.7000 27.0000 34.3000 30.9000 19.6000 14.6000 16.6000 13.7000 14.5000 27.7000 23.0000 27.7000 22.9000 23.5000 33.0000 32.2000 26.2000 28.8000 25.2000 34.6000 32.4000 32.1000 33.5000 36.6000 23.4000 24.2000 22.8000 27.2000 32.0000 Ethanolamine 9.1000 8.9000 9.7000 7.7000 11.0000 9.2000 9.5000 9.5000 10.6000 9.3000 8.5000 8.5000 11.7000 9.8000 11.1000 9.4000 10.4000 9.0000 10.0000 8.9000 11.0000 10.5000 9.5000 10.0000 9.6000 10.4000 9.1000 10.0000 10.2000 10.1000 11.0000 10.7000 9.5000 10.2000 10.0000 10.0000 9.3000 10.6000 8.5000 8.2000 10.3000 8.7000 8.5000 8.2000 9.2000 8.3000 9.8000 10.9000 10.3000 8.9000 gamma-Amino-N-butyric acid 0.1400 0.1250 0.1500 0.1350 0.1630 0.1200 0.1230 0.1220 0.1580 0.1130 0.1560 0.1400 0.1420 0.1630 0.1500 0.1240 0.1150 0.1700 0.1420 0.1270 0.1380 0.1810 0.1420 0.1660 0.1360 0.1290 0.1460 0.1410 0.1170 0.1370 0.1510 0.1880 0.1750 0.1630 0.1480 0.0950 0.1040 0.1400 0.1020 0.1510 0.1080 0.1190 0.1120 0.1290 0.1190 0.0810 0.1090 0.0990 0.1150 0.1190 Glutamic Acid 52.6000 52.2000 41.6000 59.2000 78.0000 81.5000 75.6000 88.6000 96.8000 75.3000 52.3000 58.2000 59.6000 56.7000 54.8000 68.3000 71.7000 57.2000 59.6000 69.2000 48.6000 98.9000 51.6000 66.6000 58.3000 68.6000 66.1000 89.3000 55.1000 95.0000 57.9000 72.5000 61.2000 56.3000 60.6000 60.7000 66.6000 70.1000 69.7000 78.1000 43.7000 72.1000 51.6000 60.0000 66.2000 50.4000 65.9000 55.8000 54.8000 35.5000 Glutamine 569.4000 573.4000 588.6000 489.3000 554.9000 714.6000 685.4000 679.5000 658.6000 650.9000 738.9000 774.6000 686.4000 704.1000 689.3000 850.4000 876.2000 799.6000 865.6000 805.2000 674.4000 711.8000 670.3000 590.4000 686.6000 874.7000 848.9000 814.0000 780.9000 929.7000 865.0000 682.3000 726.4000 870.4000 751.9000 524.7000 523.2000 578.7000 609.6000 550.4000 454.6000 472.1000 471.8000 488.8000 485.6000 532.7000 619.6000 642.2000 591.1000 587.4000 Glycine 205.0000 226.1000 226.2000 234.0000 256.1000 207.8000 210.3000 202.9000 220.0000 193.6000 211.7000 241.9000 329.3000 237.7000 246.2000 196.6000 252.4000 231.9000 202.3000 188.7000 206.8000 250.1000 249.0000 205.3000 249.4000 247.2000 219.9000 196.7000 197.7000 266.1000 250.9000 205.8000 250.7000 221.5000 223.3000 236.4000 255.4000 252.3000 215.4000 236.2000 242.5000 254.3000 224.1000 254.5000 232.4000 212.1000 235.9000 224.3000 219.2000 237.5000 Histidine 61.6000 62.4000 79.1000 79.3000 61.1000 95.2000 79.4000 81.1000 83.0000 79.4000 74.2000 75.3000 73.7000 70.6000 79.2000 86.2000 87.3000 89.6000 95.3000 89.0000 60.6000 62.8000 73.6000 63.1000 81.8000 94.2000 97.5000 85.5000 74.7000 97.2000 89.3000 69.3000 86.1000 95.9000 84.1000 74.7000 84.6000 66.3000 92.1000 60.7000 65.8000 71.7000 87.9000 73.2000 69.7000 60.8000 74.5000 83.2000 91.5000 82.5000 Homocysteine Hydroxylysine 0.0300 0.0200 0.0400 0.0300 0.0300 0.0300 0.0300 0.0300 0.0300 0.0200 0.0350 0.0350 0.0380 0.0400 0.0510 0.0330 0.0440 0.0340 0.0360 0.0250 0.0400 0.0500 0.0370 0.0480 0.0390 0.0390 0.0360 0.0360 0.0430 0.0340 0.0480 0.0370 0.0460 0.0440 0.0410 0.0400 0.0300 0.0300 0.0300 0.0200 0.0400 0.0300 0.0400 0.0300 0.0300 0.0300 0.0300 0.0300 0.0300 0.0500 Hydroxyproline 20.0000 18.4000 16.5000 18.5000 15.6000 30.6000 29.1000 26.5000 28.4000 24.1000 20.2000 17.0000 20.4000 21.6000 17.5000 27.5000 30.1000 28.3000 25.1000 24.8000 16.4000 16.1000 18.1000 19.2000 20.1000 27.6000 29.1000 23.9000 23.2000 32.5000 22.5000 14.6000 17.9000 16.9000 15.9000 30.9000 33.2000 27.6000 26.4000 23.2000 13.9000 20.6000 18.4000 18.8000 14.0000 17.5000 26.1000 26.3000 29.1000 24.8000 Isoleucine 91.5000 98.4000 136.3000 100.7000 129.9000 94.6000 87.4000 96.3000 99.3000 88.5000 102.2000 79.4000 140.5000 113.8000 103.0000 83.0000 84.9000 77.9000 105.9000 84.2000 98.8000 110.9000 100.4000 104.8000 136.8000 92.2000 81.1000 90.1000 81.6000 90.4000 118.4000 98.9000 91.6000 107.1000 106.7000 99.0000 95.3000 83.6000 103.9000 87.9000 119.0000 101.2000 119.7000 102.9000 103.6000 82.1000 104.5000 88.1000 106.0000 110.9000 Leucine 161.6000 166.4000 210.5000 167.4000 217.2000 157.4000 138.7000 158.6000 168.8000 147.9000 177.1000 133.8000 199.9000 187.0000 159.0000 138.4000 129.3000 128.3000 166.3000 132.0000 162.7000 177.0000 151.2000 171.2000 203.7000 147.5000 133.2000 137.4000 132.2000 143.6000 175.3000 161.4000 155.4000 174.4000 168.8000 163.0000 158.6000 139.3000 180.9000 148.7000 195.3000 166.1000 191.4000 168.0000 169.4000 137.1000 170.9000 148.7000 177.0000 179.1000 Lysine 322.3000 308.3000 351.7000 293.0000 362.7000 311.8000 326.8000 299.2000 306.1000 279.9000 366.1000 292.4000 364.3000 375.4000 324.5000 268.8000 307.3000 282.9000 305.9000 267.9000 364.9000 365.5000 349.2000 321.8000 393.8000 309.6000 273.7000 281.1000 268.4000 311.4000 343.3000 287.4000 283.5000 314.6000 286.5000 324.0000 383.7000 323.2000 290.1000 305.4000 287.5000 339.3000 338.5000 334.3000 321.0000 278.2000 345.9000 361.6000 354.5000 343.4000 Methionine 31.5000 35.1000 37.3000 40.7000 37.9000 35.8000 37.1000 35.2000 42.0000 36.5000 39.8000 27.9000 40.9000 36.1000 36.7000 32.1000 38.0000 34.8000 39.7000 32.9000 34.2000 37.8000 33.2000 40.5000 41.9000 41.4000 38.0000 35.2000 35.4000 42.7000 41.6000 32.3000 34.4000 37.1000 35.2000 42.2000 47.3000 34.0000 39.5000 37.6000 37.9000 34.9000 39.3000 41.0000 41.3000 35.7000 45.5000 45.4000 46.0000 45.7000 Ornithine 37.5000 36.2000 40.5000 47.3000 48.4000 49.2000 58.3000 51.4000 45.0000 36.9000 77.0000 52.8000 56.1000 63.0000 69.1000 57.9000 47.4000 57.5000 49.4000 49.2000 43.1000 53.0000 61.2000 42.2000 80.4000 50.0000 47.3000 47.1000 66.4000 82.8000 47.1000 70.2000 74.9000 48.0000 74.2000 46.6000 45.5000 40.5000 55.1000 44.0000 33.9000 40.0000 39.9000 57.0000 40.0000 36.0000 50.8000 43.4000 53.6000 44.6000 Phenylalanine 47.9000 46.9000 51.8000 52.5000 52.5000 59.0000 57.4000 56.9000 59.4000 57.3000 50.3000 46.5000 52.2000 50.2000 48.3000 54.2000 54.0000 53.8000 61.4000 52.1000 50.6000 50.4000 49.5000 52.0000 52.5000 55.4000 54.8000 52.1000 52.0000 56.4000 52.9000 46.9000 50.8000 53.2000 50.8000 60.8000 61.2000 57.2000 59.9000 53.5000 47.2000 47.0000 57.0000 53.2000 53.2000 47.9000 60.6000 57.0000 65.9000 63.3000 Phosphoethanolamine 8.3000 6.2000 7.0000 8.3000 25.6000 9.7000 8.0000 6.6000 28.7000 6.6000 7.3000 6.5000 10.1000 11.5000 7.6000 7.5000 6.3000 8.7000 9.1000 7.7000 8.2000 33.5000 11.7000 19.8000 13.9000 15.2000 11.3000 17.3000 12.4000 10.4000 9.0000 20.7000 6.5000 7.7000 13.7000 10.9000 26.6000 15.7000 9.2000 16.9000 10.3000 10.6000 10.4000 6.9000 13.6000 9.0000 11.2000 7.9000 8.1000 8.0000 Proline 119.9000 122.9000 125.8000 159.5000 127.1000 128.4000 130.9000 125.8000 145.9000 118.6000 131.6000 113.1000 121.4000 133.4000 119.9000 105.2000 123.6000 127.8000 117.5000 110.1000 113.3000 124.8000 115.3000 118.6000 129.5000 121.0000 122.0000 113.1000 109.1000 120.9000 126.8000 111.2000 154.8000 139.9000 124.9000 130.9000 145.0000 111.0000 119.4000 117.7000 119.6000 132.7000 140.6000 166.6000 138.2000 115.5000 149.3000 144.0000 141.5000 149.6000 Sarcosine 13.1000 15.9000 13.6000 12.7000 14.8000 12.7000 9.9000 10.6000 13.6000 11.9000 5.5000 6.1000 7.2000 6.8000 6.5000 5.7000 5.2000 6.2000 5.4000 4.9000 5.9000 6.7000 5.9000 6.2000 7.1000 5.4000 5.4000 5.1000 5.2000 5.8000 18.7000 17.4000 20.7000 4.8000 4.6000 14.8000 15.2000 15.7000 16.1000 15.2000 12.9000 16.2000 14.1000 12.8000 14.3000 10.6000 12.7000 12.7000 11.7000 11.7000 Serine 224.0000 216.4000 247.2000 246.5000 232.5000 229.8000 214.2000 219.5000 235.9000 185.1000 267.8000 257.5000 282.6000 283.0000 246.7000 195.2000 240.0000 213.3000 230.3000 209.9000 226.9000 266.1000 239.2000 239.0000 249.9000 231.1000 269.7000 242.8000 213.2000 261.1000 251.1000 221.1000 272.2000 260.3000 242.0000 222.6000 234.5000 206.0000 205.8000 222.5000 219.7000 265.0000 249.9000 277.5000 243.3000 204.0000 263.2000 226.2000 250.6000 263.4000 Taurine 110.9000 100.4000 117.9000 110.5000 238.5000 76.9000 95.9000 106.6000 263.2000 112.1000 87.5000 75.2000 118.3000 109.8000 110.4000 77.3000 52.9000 61.5000 85.4000 63.6000 99.7000 279.0000 109.5000 166.3000 124.8000 113.6000 66.8000 130.8000 112.0000 94.6000 122.7000 185.9000 73.2000 100.9000 126.1000 138.0000 219.3000 148.3000 108.6000 162.0000 130.8000 115.8000 100.8000 90.3000 146.3000 109.0000 124.1000 119.4000 115.4000 107.5000 Threonine 192.4000 155.4000 207.1000 188.0000 180.1000 203.1000 185.0000 190.9000 201.2000 152.9000 165.0000 146.6000 201.5000 205.9000 197.1000 162.0000 200.7000 189.4000 188.8000 181.0000 170.9000 201.2000 193.6000 189.1000 203.4000 200.8000 194.5000 221.9000 154.1000 202.2000 199.0000 167.2000 192.4000 179.8000 164.4000 178.0000 197.0000 171.5000 189.7000 183.1000 171.6000 169.3000 198.5000 201.4000 180.9000 167.6000 239.0000 216.8000 235.8000 208.9000 Tryptophan 110.9000 106.5000 96.6000 114.3000 104.2000 101.7000 112.5000 105.1000 113.6000 94.3000 118.8000 103.5000 138.1000 125.9000 109.3000 101.1000 107.1000 91.0000 104.0000 101.5000 123.5000 123.1000 130.7000 128.1000 145.5000 87.0000 112.5000 106.2000 86.4000 112.7000 131.1000 106.2000 125.3000 129.1000 99.7000 110.4000 128.0000 98.3000 103.7000 98.4000 84.2000 99.5000 112.8000 129.8000 122.6000 88.5000 125.5000 97.1000 114.3000 110.5000 Tyrosine 46.4000 48.1000 63.2000 52.9000 71.3000 59.1000 66.7000 59.2000 64.6000 56.6000 46.3000 41.1000 57.4000 53.4000 54.1000 45.3000 48.8000 40.8000 46.5000 47.2000 38.0000 53.2000 47.8000 50.5000 63.3000 42.1000 46.3000 50.6000 46.8000 52.1000 55.4000 52.0000 64.3000 60.1000 62.6000 57.7000 63.9000 50.1000 45.9000 48.4000 63.4000 48.7000 68.2000 64.7000 66.1000 53.4000 71.9000 64.3000 71.7000 83.4000 Valine 187.7000 200.9000 238.4000 203.4000 243.5000 202.9000 205.2000 224.7000 219.2000 208.2000 171.8000 144.1000 232.9000 216.2000 191.5000 168.4000 158.4000 155.1000 206.6000 163.4000 205.3000 195.3000 178.2000 185.8000 234.4000 174.3000 158.9000 166.8000 156.1000 165.4000 224.0000 194.0000 179.7000 221.2000 206.0000 190.3000 202.7000 162.3000 202.6000 174.4000 224.6000 207.9000 225.7000 202.7000 209.5000 190.9000 232.1000 214.5000 243.7000 253.1000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-Methylhistidine 4.1 340.6 3-Methylhistidine 4.3 340.6 Alanine 13.3 260.3 alpha-Aminoadipic acid 15.07 332.3 alpha-Amino-N-butyric acid 17.26 274.3 Anserine 5.61 206.3 Arginine 5.1 345.3 Asparagine 4.4 303.3 Aspartic Acid 7.7 304.3 beta-Alanine 10.1 260.3 beta-Aminoisobutyric acid 15.35 274.3 Carnosine 5.1 199.3 Citrulline 9.3 346.3 Cystathionine 1 17.55 282.3 Cysteine 18.76 291.3 Ethanolamine 6.36 232.3 gamma-Amino-N-butyric acid 13.7 274.3 Glutamic Acid 9.5 318.35 Glutamine 5.78 317.35 Glycine 6.4 246.25 Histidine 3.7 163.9 Homocysteine 25.59 303.3 Hydroxylysine 15.9 252.3 Hydroxyproline 3.9 302.2 Isoleucine 25.07 302.2 Leucine 25.77 302.2 Lysine 18.73 244.3 Methionine 19.97 320.2 Ornithine 17.45 237.3 Phenylalanine 27.15 336.3 Phosphoethanolamine 4.58 312.2 Proline 15.4 286.3 Sarcosine 8.4 260.3 Serine 5.69 276.25 Taurine 5.28 296.2 Threonine 11.4 290.3 Tryptophan 28.91 375.3 Tyrosine 19.68 352.3 Valine 20.47 288.3 METABOLITES_END #END