#METABOLOMICS WORKBENCH dhananjay_shinde5_20240914_151006 DATATRACK_ID:5192 STUDY_ID:ST003483 ANALYSIS_ID:AN005719 PROJECT_ID:PR002139 VERSION 1 CREATED_ON September 19, 2024, 2:34 pm #PROJECT PR:PROJECT_TITLE Tissue niche influences immune and metabolic profiles to Staphylococcus aureus PR:PROJECT_TITLE biofilm infection PR:PROJECT_TYPE Extracellular data PR:PROJECT_SUMMARY Infection is a devastating post-surgical complication, often requiring PR:PROJECT_SUMMARY additional procedures and prolonged antibiotic therapy. This is especially PR:PROJECT_SUMMARY relevant for craniotomy and prosthetic joint infections (PJI), both of which are PR:PROJECT_SUMMARY characterized by biofilm formation on the bone or implant surface, respectively, PR:PROJECT_SUMMARY with S. aureus representing a primary cause. The local tissue microenvironment PR:PROJECT_SUMMARY likely has profound effects on immune attributes that can influence treatment PR:PROJECT_SUMMARY efficacy, which becomes critical to consider when developing therapeutics for PR:PROJECT_SUMMARY biofilm infections. However, the extent to which distinct tissue niches PR:PROJECT_SUMMARY influence immune function during biofilm development remains relatively unknown. PR:PROJECT_SUMMARY To address this, we compare the metabolomic, transcriptomic, and functional PR:PROJECT_SUMMARY attributes of leukocytes in mouse models of S. aureus craniotomy and PJI PR:PROJECT_SUMMARY complemented with patient samples from both infection modalities, which reveals PR:PROJECT_SUMMARY profound tissue niche-dependent differences in nucleic acid, amino acid, and PR:PROJECT_SUMMARY lipid metabolism with links to immune modulation. These signatures are both PR:PROJECT_SUMMARY spatially and temporally distinct, differing not only between infection sites PR:PROJECT_SUMMARY but evolving over time within a single model. Collectively, this demonstrates PR:PROJECT_SUMMARY that biofilms elicit unique immune and metabolic responses that are heavily PR:PROJECT_SUMMARY influenced by the local tissue microenvironment, which will likely have PR:PROJECT_SUMMARY important implications when designing therapeutic approaches targeting these PR:PROJECT_SUMMARY infections. PR:INSTITUTE UNMC PR:DEPARTMENT Department of pathology, microbiology and immunology PR:LABORATORY Pathology, Microbiology and Immunology PR:LAST_NAME Dhananjay PR:FIRST_NAME Shinde PR:ADDRESS DRC 2, 7066, UNMC, Emily st PR:EMAIL dhananjay.shinde@unmc.edu PR:PHONE 4025597623 #STUDY ST:STUDY_TITLE Tissue niche influences immune and metabolic profiles to Staphylococcus aureus ST:STUDY_TITLE biofilm infection (Extracellular data) ST:STUDY_SUMMARY Infection is a devastating post-surgical complication, often requiring ST:STUDY_SUMMARY additional procedures and prolonged antibiotic therapy. This is especially ST:STUDY_SUMMARY relevant for craniotomy and prosthetic joint infections (PJI), both of which are ST:STUDY_SUMMARY characterized by biofilm formation on the bone or implant surface, respectively, ST:STUDY_SUMMARY with S. aureus representing a primary cause. The local tissue microenvironment ST:STUDY_SUMMARY likely has profound effects on immune attributes that can influence treatment ST:STUDY_SUMMARY efficacy, which becomes critical to consider when developing therapeutics for ST:STUDY_SUMMARY biofilm infections. However, the extent to which distinct tissue niches ST:STUDY_SUMMARY influence immune function during biofilm development remains relatively unknown. ST:STUDY_SUMMARY To address this, we compare the metabolomic, transcriptomic, and functional ST:STUDY_SUMMARY attributes of leukocytes in mouse models of S. aureus craniotomy and PJI ST:STUDY_SUMMARY complemented with patient samples from both infection modalities, which reveals ST:STUDY_SUMMARY profound tissue niche-dependent differences in nucleic acid, amino acid, and ST:STUDY_SUMMARY lipid metabolism with links to immune modulation. These signatures are both ST:STUDY_SUMMARY spatially and temporally distinct, differing not only between infection sites ST:STUDY_SUMMARY but evolving over time within a single model. Collectively, this demonstrates ST:STUDY_SUMMARY that biofilms elicit unique immune and metabolic responses that are heavily ST:STUDY_SUMMARY influenced by the local tissue microenvironment, which will likely have ST:STUDY_SUMMARY important implications when designing therapeutic approaches targeting these ST:STUDY_SUMMARY infections. This submission contains the extracellular metabolomic data for the ST:STUDY_SUMMARY larger project. ST:INSTITUTE UNMC ST:DEPARTMENT Department of pathology, microbiology and immunology ST:LAST_NAME Shinde ST:FIRST_NAME Dhananjay ST:ADDRESS DRC 2, 7066, UNMC, Emily st ST:EMAIL dhananjay.shinde@unmc.edu ST:PHONE 4025597623 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:GENDER Male and female #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - d3-B1 Sample source:Brain | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-B1.mzXML SUBJECT_SAMPLE_FACTORS - d3-B2 Sample source:Brain | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-B2.mzXML SUBJECT_SAMPLE_FACTORS - d3-B3 Sample source:Brain | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-B3.mzXML SUBJECT_SAMPLE_FACTORS - d3-B4 Sample source:Brain | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-B4.mzXML SUBJECT_SAMPLE_FACTORS - d3-B5 Sample source:Brain | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-B5.mzXML SUBJECT_SAMPLE_FACTORS - d3-G1 Sample source:Galea | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-G1.mzXML SUBJECT_SAMPLE_FACTORS - d3-G2 Sample source:Galea | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-G2.mzXML SUBJECT_SAMPLE_FACTORS - d3-G3 Sample source:Galea | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-G3.mzXML SUBJECT_SAMPLE_FACTORS - d3-G4 Sample source:Galea | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-G4.mzXML SUBJECT_SAMPLE_FACTORS - d3-G5 Sample source:Galea | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-G5.mzXML SUBJECT_SAMPLE_FACTORS - d3-T1 Sample source:Tissue (PJI) | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-T1.mzXML SUBJECT_SAMPLE_FACTORS - d3-T2 Sample source:Tissue (PJI) | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-T2.mzXML SUBJECT_SAMPLE_FACTORS - d3-T3 Sample source:Tissue (PJI) | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-T3.mzXML SUBJECT_SAMPLE_FACTORS - d3-T4 Sample source:Tissue (PJI) | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-T4.mzXML SUBJECT_SAMPLE_FACTORS - d3-T5 Sample source:Tissue (PJI) | Experimental Variable:d3 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d3-T5.mzXML SUBJECT_SAMPLE_FACTORS - d7-B1 Sample source:Brain | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-B1.mzXML SUBJECT_SAMPLE_FACTORS - d7-B2 Sample source:Brain | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-B2.mzXML SUBJECT_SAMPLE_FACTORS - d7-B3 Sample source:Brain | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-B3.mzXML SUBJECT_SAMPLE_FACTORS - d7-B4 Sample source:Brain | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-B4.mzXML SUBJECT_SAMPLE_FACTORS - d7-B5 Sample source:Brain | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-B5.mzXML SUBJECT_SAMPLE_FACTORS - d7-G1 Sample source:Galea | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-G1.mzXML SUBJECT_SAMPLE_FACTORS - d7-G2 Sample source:Galea | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-G2.mzXML SUBJECT_SAMPLE_FACTORS - d7-G3 Sample source:Galea | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-G3.mzXML SUBJECT_SAMPLE_FACTORS - d7-G4 Sample source:Galea | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-G4.mzXML SUBJECT_SAMPLE_FACTORS - d7-G5 Sample source:Galea | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-G5.mzXML SUBJECT_SAMPLE_FACTORS - d7-T1 Sample source:Tissue (PJI) | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-T1.mzXML SUBJECT_SAMPLE_FACTORS - d7-T2 Sample source:Tissue (PJI) | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-T2.mzXML SUBJECT_SAMPLE_FACTORS - d7-T3 Sample source:Tissue (PJI) | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-T3.mzXML SUBJECT_SAMPLE_FACTORS - d7-T4 Sample source:Tissue (PJI) | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-T4.mzXML SUBJECT_SAMPLE_FACTORS - d7-T5 Sample source:Tissue (PJI) | Experimental Variable:d7 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d7-T5.mzXML SUBJECT_SAMPLE_FACTORS - d14-B1 Sample source:Brain | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-B1.mzXML SUBJECT_SAMPLE_FACTORS - d14-B2 Sample source:Brain | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-B2.mzXML SUBJECT_SAMPLE_FACTORS - d14-B3 Sample source:Brain | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-B3.mzXML SUBJECT_SAMPLE_FACTORS - d14-B4 Sample source:Brain | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-B4.mzXML SUBJECT_SAMPLE_FACTORS - d14-B5 Sample source:Brain | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-B5.mzXML SUBJECT_SAMPLE_FACTORS - d14-G1 Sample source:Galea | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-G1.mzXML SUBJECT_SAMPLE_FACTORS - d14-G2 Sample source:Galea | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-G2.mzXML SUBJECT_SAMPLE_FACTORS - d14-G3 Sample source:Galea | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-G3.mzXML SUBJECT_SAMPLE_FACTORS - d14-G4 Sample source:Galea | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-G4.mzXML SUBJECT_SAMPLE_FACTORS - d14-G5 Sample source:Galea | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-G5.mzXML SUBJECT_SAMPLE_FACTORS - d14-T1 Sample source:Tissue (PJI) | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-T1.mzXML SUBJECT_SAMPLE_FACTORS - d14-T2 Sample source:Tissue (PJI) | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-T2.mzXML SUBJECT_SAMPLE_FACTORS - d14-T3 Sample source:Tissue (PJI) | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-T3.mzXML SUBJECT_SAMPLE_FACTORS - d14-T4 Sample source:Tissue (PJI) | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-T4.mzXML SUBJECT_SAMPLE_FACTORS - d14-T5 Sample source:Tissue (PJI) | Experimental Variable:d14 Type=Extracellular; RAW_FILE_NAME(Raw file name)=d14-T5.mzXML #COLLECTION CO:COLLECTION_SUMMARY The intracellular metabolome of granulocytes isolated from the galea and PJI CO:COLLECTION_SUMMARY tissue of mouse craniotomy and PJI models, respectively, were profiled by CO:COLLECTION_SUMMARY LC-HRMS. Fifteen mice were infected for each biofilm model (craniotomy and PJI) CO:COLLECTION_SUMMARY with single-cell suspensions prepared by pooling tissue homogenates from 3 mice CO:COLLECTION_SUMMARY into one sample, resulting in 5 biological replicates. Samples were then CO:COLLECTION_SUMMARY enriched for granulocytes using Ly6G magnetic beads (Miltenyi Biotec, Bergishch CO:COLLECTION_SUMMARY Gladbach, Germany). Magnetic beads were utilized for purification instead of CO:COLLECTION_SUMMARY FACS to limit alterations in cellular metabolism that may occur with extended CO:COLLECTION_SUMMARY processing times. Samples were washed twice in 1X PBS, resuspended in 80% MeOH, CO:COLLECTION_SUMMARY and frozen at -80°C for 15 min. Metabolomics was also performed on supernatants CO:COLLECTION_SUMMARY prepared from brain, galea, and PJI tissue homogenates at days 3, 7, and 14 CO:COLLECTION_SUMMARY post-infection. Similar to granulocyte intracellular metabolite collection, CO:COLLECTION_SUMMARY tissue supernatants were centrifuged at high speed to remove residual cellular CO:COLLECTION_SUMMARY material, combined with 100% MeOH to yield an 80% MeOH solution, and frozen at CO:COLLECTION_SUMMARY -80°C. CO:SAMPLE_TYPE Extracellular infection sites homogenate #TREATMENT TR:TREATMENT_SUMMARY All mice were group-housed at 21-23°C (22°C average) and 30-70% humidity (55% TR:TREATMENT_SUMMARY average) under 12 h light/dark cycle with free access to food (2019S Teklad TR:TREATMENT_SUMMARY Global 19% Protein Extruded Rodent Diet; Inotiv, West Lafayette, IN) and water. TR:TREATMENT_SUMMARY S. aureus craniotomy infection was established in male and female 8- to TR:TREATMENT_SUMMARY 10-week-old C57BL/6J mice (RRID:IMSR_JAX:000664). Briefly, ketamine and xylazine TR:TREATMENT_SUMMARY were administered to achieve a surgical plane of anesthesia before skin TR:TREATMENT_SUMMARY disinfection with betadine. A midline incision of the scalp was made, whereupon TR:TREATMENT_SUMMARY a bone flap was created using a high-speed pneumatic drill (Stryker Corporation, TR:TREATMENT_SUMMARY Kalamazoo, MI). The bone flap was incubated with 0.5 mL of S. aureus USA300 TR:TREATMENT_SUMMARY LAC13C diluted to 10^6/mL in brain-heart infusion broth at 37°C for 5 min and TR:TREATMENT_SUMMARY subsequently rinsed in PBS, blotted dry on a sterile field, and reimplanted. TR:TREATMENT_SUMMARY This procedure reliably produces an infectious inoculum of 10^3 CFUs per bone TR:TREATMENT_SUMMARY flap, which more accurately models surgical site infection that progresses to TR:TREATMENT_SUMMARY biofilm formation. The scalp incision was closed using 6-0 nylon suture and TR:TREATMENT_SUMMARY animals were continuously monitored until they regained ambulation, and daily TR:TREATMENT_SUMMARY thereafter. S. aureus PJI was established in male and female 8- to 10-week-old TR:TREATMENT_SUMMARY C57BL/6J mice. Mice were anesthetized with ketamine and xylazine prior to skin TR:TREATMENT_SUMMARY disinfection with betadine and initial incision of the quadriceps. A secondary TR:TREATMENT_SUMMARY incision was made to laterally displace the patellar tendon and a burr hole was TR:TREATMENT_SUMMARY created in the distal end of the femur with a 26-gauge needle. An TR:TREATMENT_SUMMARY orthopedic-grade nickel-titanium Kirschner wire (0.6 mm diameter; Custom Wire TR:TREATMENT_SUMMARY Technologies, Port Washington, WI) was inserted through the burr hole into the TR:TREATMENT_SUMMARY medullary canal and 10^3 CFUs of S. aureus USA300 LAC13C were inoculated at the TR:TREATMENT_SUMMARY tip of the wire and the incision was closed with nylon suture. Mice received TR:TREATMENT_SUMMARY buprenorphine SR to alleviate any post-surgical pain and were continuously TR:TREATMENT_SUMMARY monitored until ambulatory and daily thereafter. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A 13C15N-labeled canonical amino acid (13C15N-CAA) mix (Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, Andover, MA) was added to the extraction buffer comprised of 80% SP:SAMPLEPREP_SUMMARY MeOH as an internal standard. Samples were then pelleted, and supernatants were SP:SAMPLEPREP_SUMMARY dried by vacuum centrifuge for storage at -80°C. Cell pellets were stored for SP:SAMPLEPREP_SUMMARY protein quantification to normalize metabolite peak areas. Prior to LC-HRMS, SP:SAMPLEPREP_SUMMARY samples were reconstituted in 100 µL of 50% MeOH, pelleted, and the resulting SP:SAMPLEPREP_SUMMARY supernatant was analyzed. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolite separation was performed by liquid chromatography using a XBridge CH:CHROMATOGRAPHY_SUMMARY Amide analytical column (150 × 2.1mm ID; 1.7µm particle size; Waters CH:CHROMATOGRAPHY_SUMMARY Corporation, Milford, MA) and a binary solvent system infused at a flow rate of CH:CHROMATOGRAPHY_SUMMARY 0.3 mL/min. A guard XBridge Amide column (20 × 2.1mm ID; 3.5µm particle CH:CHROMATOGRAPHY_SUMMARY size; Waters Corporation) was connected in front of the analytical column. CH:CHROMATOGRAPHY_SUMMARY Mobile phase A was composed of ammonium acetate and ammonium hydroxide (10 mM CH:CHROMATOGRAPHY_SUMMARY each) containing 5% acetonitrile in LC-MS grade water; mobile phase B was 100% CH:CHROMATOGRAPHY_SUMMARY LC-MS grade acetonitrile. The pH of mobile phase A was adjusted to 8.0 using CH:CHROMATOGRAPHY_SUMMARY glacial acetic acid. The UHPLC pumps were operated in gradient mode. The amide CH:CHROMATOGRAPHY_SUMMARY column was maintained at 40°C, and the autosampler temperature was held at 5°C CH:CHROMATOGRAPHY_SUMMARY throughout data acquisition. The injection volume for all samples was 5 µl with CH:CHROMATOGRAPHY_SUMMARY the 13C15N-CAA mix as the internal standard. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:SOLVENT_A 95% Water/5% Acetonitrile; 10mM Ammonium acetate and 10 mM Ammonium hydroxide CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT Started at 85% of B at 0-0.1 min, 84% B at 0.1-3.0 min; 65% B at 3.0-7.3 min, CH:FLOW_GRADIENT 60% B at 7.3-12.0 min, 55% B at 12.0-15.0 min, 50% B at 15.0-17.0 min, 50% B at CH:FLOW_GRADIENT 17.0-20.5 min, 70% B at 20.5-22.0 min. The initial conditions were recovered by CH:FLOW_GRADIENT 22.0 min to equilibrate the column. Total run time was 30 min. CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS A HRMS Orbitrap (Exploris 480; Thermo Fisher Scientific) was operated in MS:MS_COMMENTS polarity switching mode and was used for untargeted metabolomics in a MS:MS_COMMENTS data-dependent MS/MS acquisition mode (DDA). Electrospray ionization (ESI) MS:MS_COMMENTS parameters were optimized as follows: electrospray ion voltage of -2700V and MS:MS_COMMENTS 3500V in negative and positive mode respectively, ion transfer tube temperature MS:MS_COMMENTS was maintained at 400°C, and m/z scan range was 70-1050 Da. Orbitrap resolution MS:MS_COMMENTS for precursor ion scans were maintained at 240,000 for intracellular and 120,000 MS:MS_COMMENTS for extracellular whereas fragment ion scans were maintained at 120,000 and MS:MS_COMMENTS 60,000, for intracellular and extracellular respectively. Normalized collision MS:MS_COMMENTS energies at 30, 50, and 150% were used for fragmentation and data was acquired MS:MS_COMMENTS in profile mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative intensities MS_METABOLITE_DATA_START Samples d3-B1 d3-B2 d3-B3 d3-B4 d3-B5 d3-G1 d3-G2 d3-G3 d3-G4 d3-G5 d3-T1 d3-T2 d3-T3 d3-T4 d3-T5 d7-B1 d7-B2 d7-B3 d7-B4 d7-B5 d7-G1 d7-G2 d7-G3 d7-G4 d7-G5 d7-T1 d7-T2 d7-T3 d7-T4 d7-T5 d14-B1 d14-B2 d14-B3 d14-B4 d14-B5 d14-G1 d14-G2 d14-G3 d14-G4 d14-G5 d14-T1 d14-T2 d14-T3 d14-T4 d14-T5 Factors Sample source:Brain | Experimental Variable:d3 Sample source:Brain | Experimental Variable:d3 Sample source:Brain | Experimental Variable:d3 Sample source:Brain | Experimental Variable:d3 Sample source:Brain | Experimental Variable:d3 Sample source:Galea | Experimental Variable:d3 Sample source:Galea | Experimental Variable:d3 Sample source:Galea | Experimental Variable:d3 Sample source:Galea | Experimental Variable:d3 Sample source:Galea | Experimental Variable:d3 Sample source:Tissue (PJI) | Experimental Variable:d3 Sample source:Tissue (PJI) | Experimental Variable:d3 Sample source:Tissue (PJI) | Experimental Variable:d3 Sample source:Tissue (PJI) | Experimental Variable:d3 Sample source:Tissue (PJI) | Experimental Variable:d3 Sample source:Brain | Experimental Variable:d7 Sample source:Brain | Experimental Variable:d7 Sample source:Brain | Experimental Variable:d7 Sample source:Brain | Experimental Variable:d7 Sample source:Brain | Experimental Variable:d7 Sample source:Galea | Experimental Variable:d7 Sample source:Galea | Experimental Variable:d7 Sample source:Galea | Experimental Variable:d7 Sample source:Galea | Experimental Variable:d7 Sample source:Galea | Experimental Variable:d7 Sample source:Tissue (PJI) | Experimental Variable:d7 Sample source:Tissue (PJI) | Experimental Variable:d7 Sample source:Tissue (PJI) | Experimental Variable:d7 Sample source:Tissue (PJI) | Experimental Variable:d7 Sample source:Tissue (PJI) | Experimental Variable:d7 Sample source:Brain | Experimental Variable:d14 Sample source:Brain | Experimental Variable:d14 Sample source:Brain | Experimental Variable:d14 Sample source:Brain | Experimental Variable:d14 Sample source:Brain | Experimental Variable:d14 Sample source:Galea | Experimental Variable:d14 Sample source:Galea | Experimental Variable:d14 Sample source:Galea | Experimental Variable:d14 Sample source:Galea | Experimental Variable:d14 Sample source:Galea | Experimental Variable:d14 Sample source:Tissue (PJI) | Experimental Variable:d14 Sample source:Tissue (PJI) | Experimental Variable:d14 Sample source:Tissue (PJI) | Experimental Variable:d14 Sample source:Tissue (PJI) | Experimental Variable:d14 Sample source:Tissue (PJI) | Experimental Variable:d14 Allantoin 2.36E+06 2.39E+06 2.25E+06 2.28E+06 2.06E+06 1.47E+06 1.82E+06 2.56E+06 2.33E+06 1.82E+06 2.01E+06 1.68E+06 2.52E+06 2.63E+06 2.31E+06 6.03E+06 2.40E+06 2.79E+06 2.11E+06 2.71E+06 6.01E+05 6.92E+05 1.97E+06 2.21E+06 7.76E+05 1.19E+06 1.44E+06 1.46E+06 1.80E+06 1.60E+06 2.39E+06 2.25E+06 3.05E+06 2.39E+06 1.98E+06 2.90E+06 1.52E+06 3.07E+06 1.27E+06 2.07E+06 1.46E+06 1.42E+06 1.42E+06 2.27E+06 1.57E+06 Succinic acid 6.40E+05 1.27E+06 3.79E+05 1.15E+06 3.55E+05 7.46E+05 1.04E+06 1.52E+06 9.60E+05 1.07E+06 1.26E+06 8.35E+05 1.24E+06 1.07E+06 1.26E+06 1.68E+06 3.21E+05 1.46E+06 4.06E+05 7.82E+05 3.43E+05 4.82E+05 9.85E+05 9.91E+05 5.28E+05 6.13E+05 7.89E+05 7.71E+05 8.77E+05 7.63E+05 1.17E+06 5.49E+05 6.00E+05 5.96E+05 3.78E+05 1.86E+06 7.52E+05 1.64E+06 8.14E+05 1.15E+06 1.00E+06 7.86E+05 1.07E+06 9.56E+05 9.27E+05 Glycine 3.95E+05 2.98E+05 3.50E+05 2.96E+05 3.14E+05 1.07E+05 1.55E+05 3.67E+05 3.42E+05 1.70E+05 2.54E+05 1.84E+05 2.71E+05 3.11E+05 2.61E+05 9.49E+05 3.25E+05 2.42E+05 3.41E+05 3.67E+05 1.35E+05 1.04E+05 3.01E+05 3.27E+05 1.19E+05 2.11E+05 3.84E+05 3.11E+05 2.59E+05 1.88E+05 3.04E+05 2.34E+05 2.72E+05 3.60E+05 2.81E+05 3.93E+05 1.25E+05 3.10E+05 1.22E+05 2.83E+05 2.13E+05 1.67E+05 1.35E+05 3.47E+05 3.26E+05 Corn thiazoline 2.43E+04 3.08E+04 3.71E+04 3.23E+04 4.22E+04 1.92E+04 1.87E+04 7.44E+04 7.87E+04 1.28E+04 7.42E+03 2.45E+04 1.69E+04 2.51E+04 1.45E+04 1.48E+05 6.85E+04 5.02E+04 2.68E+04 5.20E+04 6.20E+03 9.79E+03 3.09E+04 1.82E+04 7.40E+03 5.70E+04 8.21E+04 8.63E+04 9.47E+04 1.87E+04 3.51E+04 3.64E+04 5.13E+04 7.35E+04 2.76E+04 4.45E+04 3.99E+03 2.74E+04 7.07E+03 2.82E+04 4.92E+04 1.94E+04 2.50E+04 1.93E+05 7.03E+04 L-(+)-glutamine 3.21E+06 3.42E+06 3.73E+06 4.60E+06 4.31E+06 6.83E+05 6.74E+05 1.20E+06 1.19E+06 7.73E+05 4.54E+05 4.71E+05 5.96E+05 6.47E+05 6.28E+05 1.08E+07 3.90E+06 4.00E+06 4.30E+06 3.81E+06 3.98E+05 3.93E+05 1.22E+06 1.16E+06 5.17E+05 8.60E+05 1.01E+06 9.65E+05 1.15E+06 8.12E+05 3.97E+06 4.33E+06 2.21E+06 3.35E+06 3.00E+06 1.05E+06 5.60E+05 1.19E+06 6.01E+05 1.12E+06 8.54E+05 7.92E+05 8.46E+05 1.16E+06 8.95E+05 L-(-)-Serine 8.61E+05 9.39E+05 9.42E+05 8.17E+05 8.88E+05 4.44E+05 4.96E+05 7.72E+05 6.84E+05 5.28E+05 4.32E+05 4.16E+05 5.64E+05 5.62E+05 5.01E+05 3.21E+06 1.08E+06 1.50E+06 9.28E+05 1.02E+06 2.21E+05 2.48E+05 5.64E+05 5.79E+05 2.94E+05 4.56E+05 4.81E+05 4.75E+05 5.69E+05 4.45E+05 7.98E+05 8.44E+05 8.69E+05 8.05E+05 8.35E+05 8.29E+05 3.95E+05 8.59E+05 4.00E+05 6.31E+05 4.52E+05 4.68E+05 4.95E+05 7.32E+05 5.00E+05 deoxyuridine 9.79E+04 9.03E+04 9.78E+04 1.04E+05 8.69E+04 4.77E+04 6.97E+04 9.48E+04 8.58E+04 6.11E+04 6.52E+04 6.94E+04 8.87E+04 1.06E+05 7.97E+04 4.24E+05 1.53E+05 1.37E+05 9.81E+04 1.78E+05 2.04E+04 2.60E+04 8.44E+04 7.77E+04 3.33E+04 8.26E+04 8.34E+04 9.38E+04 9.09E+04 9.26E+04 1.23E+05 1.39E+05 1.66E+05 1.02E+05 1.27E+05 1.08E+05 5.06E+04 9.46E+04 4.16E+04 7.47E+04 7.81E+04 5.83E+04 6.08E+04 9.88E+04 6.87E+04 Xanthine 1.13E+06 1.18E+06 1.23E+06 1.10E+06 9.75E+05 7.48E+05 8.28E+05 1.21E+06 1.16E+06 9.26E+05 6.75E+05 7.60E+05 9.66E+05 8.88E+05 7.84E+05 3.49E+06 1.71E+06 1.51E+06 1.04E+06 1.42E+06 6.57E+05 6.23E+05 1.96E+06 1.70E+06 6.03E+05 1.40E+06 1.44E+06 1.27E+06 1.66E+06 8.03E+05 9.87E+05 1.03E+06 1.27E+06 1.51E+06 1.15E+06 1.87E+06 7.48E+05 1.85E+06 7.07E+05 1.49E+06 1.34E+06 1.03E+06 1.20E+06 1.83E+06 1.18E+06 alpha-Glucoheptitol 1.24E+05 1.15E+05 1.19E+05 1.14E+05 1.06E+05 7.10E+04 8.88E+04 1.21E+05 1.20E+05 9.22E+04 1.05E+05 1.09E+05 1.61E+05 1.48E+05 1.26E+05 2.56E+05 1.15E+05 1.11E+05 9.61E+04 9.46E+04 3.00E+04 3.14E+04 1.00E+05 1.01E+05 3.51E+04 5.62E+04 7.86E+04 7.02E+04 9.10E+04 9.28E+04 1.17E+05 1.10E+05 1.55E+05 1.06E+05 1.13E+05 1.40E+05 7.75E+04 1.34E+05 6.57E+04 1.16E+05 7.73E+04 7.19E+04 8.99E+04 1.20E+05 8.09E+04 Thymidine 1.16E+05 1.17E+05 1.22E+05 1.18E+05 1.12E+05 8.11E+04 9.42E+04 1.28E+05 1.41E+05 8.46E+04 7.89E+04 6.53E+04 1.10E+05 1.20E+05 9.55E+04 4.46E+05 1.24E+05 1.44E+05 1.04E+05 1.40E+05 4.38E+04 4.38E+04 1.31E+05 1.33E+05 4.76E+04 1.12E+05 1.15E+05 1.01E+05 1.28E+05 1.32E+05 1.26E+05 1.19E+05 1.42E+05 1.29E+05 1.05E+05 1.30E+05 5.93E+04 1.20E+05 4.93E+04 9.19E+04 9.85E+04 8.68E+04 1.07E+05 1.76E+05 6.45E+04 Taurine 3.70E+06 3.87E+06 3.83E+06 4.22E+06 4.29E+06 1.66E+06 1.99E+06 2.85E+06 2.14E+06 1.60E+06 7.31E+05 1.93E+06 1.58E+06 1.52E+06 1.45E+06 1.46E+07 4.74E+06 4.46E+06 4.12E+06 5.57E+06 2.66E+06 1.17E+06 2.98E+06 3.87E+06 2.03E+06 2.76E+06 3.83E+06 2.71E+06 3.46E+06 2.26E+06 4.05E+06 3.44E+06 4.59E+06 4.78E+06 4.62E+06 3.05E+06 1.02E+06 3.49E+06 1.18E+05 3.03E+06 2.59E+06 2.96E+06 2.31E+06 4.42E+06 2.30E+06 L-Serine O-phosphate 4.32E+04 4.56E+04 4.22E+04 3.61E+04 4.10E+04 6.91E+04 7.11E+04 1.22E+05 1.63E+05 8.59E+04 7.69E+04 6.79E+04 1.01E+05 1.22E+05 1.01E+05 2.11E+05 4.49E+04 4.89E+04 3.03E+04 3.03E+04 5.72E+04 5.99E+04 1.12E+05 8.01E+04 7.62E+04 7.67E+04 7.20E+04 8.58E+04 1.48E+05 6.78E+04 4.11E+04 3.14E+04 2.79E+04 5.14E+04 6.20E+04 1.97E+05 7.49E+04 1.39E+05 7.18E+04 1.12E+05 9.62E+04 8.72E+04 1.05E+05 1.06E+05 8.10E+04 P-DMEA 6.12E+05 5.87E+05 6.25E+05 6.63E+05 5.81E+05 4.92E+04 5.39E+04 9.45E+04 7.96E+04 5.19E+04 1.27E+04 5.55E+04 2.97E+04 2.91E+04 2.55E+04 2.08E+06 8.52E+05 8.26E+05 6.45E+05 8.60E+05 2.74E+04 1.48E+04 1.16E+05 9.22E+04 3.89E+04 2.29E+05 1.56E+05 1.54E+05 1.58E+05 1.90E+05 7.39E+05 5.58E+05 8.51E+05 6.59E+05 6.13E+05 4.32E+04 1.21E+04 1.18E+05 2.89E+04 1.02E+05 1.44E+05 1.15E+05 1.18E+05 2.57E+05 1.33E+05 L-(-)-Asparagine 1.46E+05 1.47E+05 1.79E+05 1.58E+05 1.39E+05 9.45E+04 1.16E+05 1.52E+05 1.50E+05 1.22E+05 6.15E+04 8.12E+04 5.85E+04 8.40E+04 9.65E+04 4.76E+05 1.42E+05 1.45E+05 1.21E+05 1.41E+05 6.58E+04 7.05E+04 1.92E+05 1.69E+05 7.82E+04 1.88E+05 1.99E+05 1.82E+05 2.19E+05 1.27E+05 1.20E+05 1.00E+05 1.11E+05 1.04E+05 1.16E+05 1.37E+05 6.43E+04 1.74E+05 4.80E+04 1.00E+05 1.83E+05 1.59E+05 1.55E+05 2.91E+05 1.57E+05 (±)-Malic Acid 6.21E+05 5.69E+05 4.52E+06 3.53E+06 4.28E+06 1.09E+06 1.11E+06 1.76E+06 1.35E+06 1.20E+06 7.63E+05 1.03E+06 1.20E+06 1.16E+06 9.71E+05 1.25E+07 4.07E+06 4.06E+06 5.65E+05 4.32E+06 5.22E+05 6.29E+05 2.31E+06 2.09E+06 6.04E+05 2.25E+06 2.00E+06 1.61E+06 2.08E+06 1.57E+06 4.76E+05 4.41E+05 4.51E+06 6.02E+05 2.76E+06 2.18E+06 1.09E+06 2.44E+06 7.79E+05 1.81E+06 1.62E+06 1.21E+06 1.55E+06 2.77E+06 1.58E+06 DL-Phenylalanine 9.90E+04 8.35E+04 7.18E+04 8.67E+04 7.32E+04 7.37E+04 9.70E+04 1.44E+05 1.62E+05 1.08E+05 1.11E+05 7.79E+04 1.48E+05 1.36E+05 1.29E+05 2.64E+05 8.76E+04 8.58E+04 6.81E+04 8.94E+04 5.53E+05 3.89E+04 1.13E+05 1.28E+05 4.27E+05 1.03E+05 1.05E+05 1.01E+05 1.34E+05 7.21E+04 8.32E+04 6.72E+04 9.17E+04 7.06E+04 7.91E+04 1.42E+05 8.34E+04 1.74E+05 7.32E+04 1.12E+05 1.20E+05 8.66E+04 1.08E+05 6.88E+04 1.09E+05 threonic acid 1.80E+05 2.33E+05 2.03E+05 2.39E+05 2.32E+05 9.05E+04 1.17E+05 1.70E+05 1.44E+05 1.23E+05 1.51E+05 1.36E+05 1.98E+05 1.76E+05 1.72E+05 5.97E+05 2.50E+05 2.15E+05 1.91E+05 2.84E+05 3.01E+04 4.30E+04 1.39E+05 1.43E+05 3.15E+04 8.83E+04 1.09E+05 1.07E+05 1.14E+05 1.15E+05 2.44E+05 2.45E+05 3.11E+05 2.60E+05 2.38E+05 1.99E+05 9.97E+04 2.11E+05 8.17E+04 1.37E+05 1.15E+05 1.01E+05 1.05E+05 1.38E+05 9.00E+04 Maleic acid 2.95E+05 2.62E+05 2.94E+05 2.77E+05 2.50E+05 3.92E+04 4.39E+04 7.21E+04 7.51E+04 5.01E+04 3.88E+04 3.82E+04 5.96E+04 5.29E+04 5.53E+04 7.38E+05 2.79E+05 2.36E+05 2.27E+05 2.51E+05 2.70E+04 6.73E+02 8.42E+04 7.31E+04 2.56E+04 6.49E+04 7.11E+04 7.19E+04 7.42E+04 5.28E+04 1.98E+05 1.45E+05 2.47E+05 2.18E+05 1.96E+05 9.37E+04 4.50E+04 1.07E+05 3.60E+04 9.31E+04 7.08E+04 6.47E+04 5.54E+04 8.95E+04 5.12E+04 fructosylglycine 1.48E+03 2.82E+03 2.77E+03 2.35E+03 1.73E+03 2.08E+03 4.08E+03 3.55E+03 3.38E+03 2.57E+03 6.38E+02 1.60E+03 1.54E+03 9.50E+02 2.13E+03 5.42E+03 1.36E+03 1.36E+03 7.82E+02 8.96E+02 1.20E+03 1.13E+03 7.82E+03 5.01E+03 5.98E+02 1.07E+04 1.00E+04 8.30E+03 1.29E+04 2.34E+03 8.03E+02 5.08E+02 8.27E+02 4.96E+02 6.10E+02 1.72E+03 5.46E+02 2.49E+03 3.35E+02 1.89E+03 8.30E+03 5.56E+03 6.40E+03 1.80E+04 7.66E+03 Erythritol 3.26E+05 3.04E+05 3.14E+05 2.88E+05 3.09E+05 1.37E+05 2.01E+05 2.80E+05 2.59E+05 2.17E+05 2.55E+05 2.33E+05 3.29E+05 3.55E+05 2.95E+05 8.50E+05 2.89E+05 2.94E+05 2.65E+05 2.86E+05 5.64E+04 6.42E+04 2.14E+05 2.40E+05 6.90E+04 1.28E+05 1.57E+05 1.67E+05 1.87E+05 1.61E+05 2.83E+05 2.45E+05 2.87E+05 2.57E+05 2.19E+05 3.67E+05 1.74E+05 3.53E+05 1.27E+05 2.53E+05 1.74E+05 1.49E+05 1.55E+05 2.36E+05 1.80E+05 Sorbitol 6.82E+06 6.64E+06 6.80E+06 7.06E+06 6.16E+06 6.23E+06 5.75E+06 8.34E+06 7.69E+06 5.88E+06 7.10E+06 5.07E+06 8.20E+06 7.96E+06 7.34E+06 1.99E+07 6.86E+06 7.08E+06 5.97E+06 6.36E+06 1.98E+06 2.08E+06 6.25E+06 5.75E+06 2.16E+06 3.73E+06 4.44E+06 4.29E+06 5.56E+06 5.02E+06 6.34E+06 5.55E+06 7.48E+06 6.61E+06 5.89E+06 1.01E+07 4.65E+06 9.71E+06 1.67E+06 7.72E+06 4.63E+06 4.18E+06 5.09E+06 6.77E+06 4.61E+06 3-Methylbutanoic acid 4.67E+04 4.56E+04 2.91E+04 4.49E+04 3.91E+04 1.31E+04 1.63E+04 5.96E+04 4.43E+04 2.26E+04 2.35E+04 2.18E+04 4.55E+04 2.76E+04 2.79E+04 7.67E+04 3.30E+04 3.29E+04 2.73E+04 3.78E+04 6.44E+03 5.48E+03 3.26E+04 3.04E+04 6.99E+03 2.51E+04 2.53E+04 2.54E+04 2.97E+04 1.97E+04 2.59E+04 3.67E+04 5.30E+04 3.09E+04 3.00E+04 4.56E+04 2.69E+04 5.31E+04 1.44E+04 3.25E+04 2.89E+04 3.47E+04 3.69E+04 5.46E+04 3.15E+04 Butyl acetate 2.09E+04 2.70E+04 1.79E+04 2.04E+04 2.63E+04 1.28E+04 1.86E+04 4.72E+04 3.99E+04 1.69E+04 1.94E+04 1.78E+04 3.32E+04 3.09E+04 2.82E+04 6.11E+04 2.10E+04 2.94E+04 3.03E+04 3.48E+04 3.54E+03 5.15E+03 1.44E+04 1.77E+04 3.99E+03 2.02E+04 2.17E+04 1.99E+04 2.59E+04 2.03E+04 3.10E+04 3.40E+04 2.41E+04 1.75E+04 1.85E+04 4.92E+04 1.61E+04 2.87E+04 1.69E+04 3.11E+04 1.63E+04 1.79E+04 2.09E+04 3.88E+04 2.93E+04 Citicoline 5.12E+04 5.20E+04 4.31E+04 4.09E+04 3.80E+04 5.83E+03 6.66E+03 9.28E+03 1.18E+04 8.74E+03 2.72E+03 5.48E+03 4.68E+03 5.83E+03 6.54E+03 1.23E+05 4.49E+04 5.08E+04 3.40E+04 3.68E+04 4.58E+03 5.12E+03 1.83E+04 2.11E+04 1.11E+04 2.97E+04 2.85E+04 2.23E+04 5.00E+04 1.62E+04 3.34E+04 3.09E+04 3.63E+04 3.53E+04 3.09E+04 7.91E+03 6.26E+03 1.66E+04 5.11E+03 1.56E+04 3.05E+04 2.57E+04 1.57E+04 4.12E+04 1.62E+04 Homovanillic acid 3.21E+05 2.99E+05 2.91E+05 3.03E+05 2.46E+05 1.62E+05 1.52E+05 2.38E+05 2.37E+05 1.42E+05 1.57E+05 1.30E+05 1.92E+05 1.90E+05 1.91E+05 8.84E+05 2.90E+05 2.86E+05 2.22E+05 2.65E+05 5.43E+04 4.66E+04 1.93E+05 2.25E+05 7.57E+04 9.62E+04 9.67E+04 1.13E+05 1.33E+05 1.30E+05 2.63E+05 2.41E+05 2.87E+05 2.15E+05 1.82E+05 2.92E+05 1.13E+05 4.52E+05 1.00E+05 2.02E+05 1.00E+05 1.37E+05 9.73E+04 1.83E+05 1.11E+05 L-(-)-Threonine 2.79E+05 2.55E+05 2.54E+05 2.51E+05 3.04E+05 2.06E+05 2.18E+05 4.14E+05 2.96E+05 2.67E+05 1.45E+05 1.44E+05 1.49E+05 1.75E+05 1.79E+05 7.63E+05 3.47E+05 2.99E+05 2.65E+05 2.77E+05 1.21E+05 1.18E+05 2.30E+05 2.06E+05 1.62E+05 2.89E+05 3.10E+05 2.69E+05 3.44E+05 1.85E+05 2.71E+05 1.83E+05 2.47E+05 2.67E+05 2.26E+05 3.50E+05 1.39E+05 3.33E+05 1.64E+05 3.21E+05 2.90E+05 2.60E+05 2.56E+05 3.51E+05 2.28E+05 Decanoic acid 5.77E+04 4.85E+04 6.35E+04 5.88E+04 7.02E+04 5.71E+04 6.22E+04 7.68E+04 8.09E+04 5.71E+04 5.96E+04 4.93E+04 8.61E+04 1.22E+05 8.30E+04 1.51E+05 8.45E+04 7.36E+04 4.86E+04 6.52E+04 2.28E+04 3.12E+04 8.42E+04 6.32E+04 2.92E+04 1.07E+05 6.68E+04 9.47E+04 6.73E+04 5.84E+04 5.28E+04 4.83E+04 6.00E+04 5.10E+04 5.96E+04 7.77E+04 3.46E+04 7.46E+04 6.00E+04 7.13E+04 5.27E+04 7.98E+04 8.71E+04 1.13E+05 6.82E+04 L-Proline 1.03E+05 1.11E+05 1.15E+05 1.25E+05 1.21E+05 8.39E+04 1.10E+05 1.45E+05 1.35E+05 1.07E+05 9.49E+04 8.30E+04 1.13E+05 1.03E+05 1.10E+05 3.77E+05 1.31E+05 1.31E+05 1.10E+05 1.43E+05 1.10E+05 5.33E+04 1.29E+05 1.25E+05 7.94E+04 1.01E+05 1.42E+05 1.35E+05 1.71E+05 1.01E+05 1.40E+05 1.14E+05 1.69E+05 1.11E+05 1.47E+05 1.82E+05 7.41E+04 1.89E+05 1.16E+05 1.02E+05 1.44E+05 1.36E+05 1.24E+05 1.77E+05 1.19E+05 Levulinic acid 3.10E+04 2.57E+04 3.33E+04 3.19E+04 4.26E+04 3.25E+04 3.59E+04 9.47E+03 6.93E+04 3.56E+04 2.06E+04 1.89E+04 3.14E+04 6.22E+04 3.07E+04 9.36E+04 5.76E+04 3.51E+04 2.02E+04 3.23E+04 1.33E+04 1.15E+04 4.12E+04 2.81E+04 1.32E+04 1.09E+03 2.03E+04 2.70E+04 2.08E+04 2.61E+04 2.15E+04 2.54E+04 2.89E+04 1.91E+04 3.17E+04 4.98E+04 2.28E+04 3.98E+04 8.20E+03 2.96E+04 1.57E+04 3.11E+04 2.79E+04 4.47E+04 2.54E+04 Aminolevulinic acid 5.83E+05 6.29E+05 6.15E+05 6.48E+05 5.46E+05 1.06E+04 9.64E+03 2.55E+04 2.24E+04 2.81E+03 4.46E+03 1.98E+03 9.27E+03 3.42E+03 4.11E+03 1.93E+06 7.42E+05 8.04E+05 5.61E+05 7.53E+05 4.60E+03 4.52E+03 1.28E+04 1.81E+04 6.58E+03 9.29E+03 9.77E+03 6.58E+03 7.89E+03 5.18E+03 6.90E+05 5.94E+05 8.36E+05 8.16E+05 6.97E+05 1.89E+04 2.59E+04 3.85E+04 2.20E+04 3.39E+04 5.01E+03 7.73E+03 8.08E+03 1.40E+04 9.21E+03 n-heptanoic acid 1.36E+04 2.03E+04 7.65E+03 1.70E+04 1.51E+04 8.11E+03 1.24E+04 3.39E+04 2.41E+04 1.08E+04 1.35E+04 9.64E+03 2.27E+04 2.05E+04 1.79E+04 4.10E+04 1.78E+04 2.20E+04 1.23E+04 2.11E+04 2.28E+03 1.74E+03 8.94E+03 8.21E+03 3.14E+03 1.15E+04 1.10E+04 1.50E+04 1.54E+04 1.02E+04 1.61E+04 1.20E+04 2.76E+04 1.76E+04 1.17E+04 8.12E+03 8.80E+03 1.42E+04 6.82E+03 1.26E+04 1.06E+04 1.09E+04 1.30E+04 2.36E+04 1.71E+04 2L4RKM5351 1.45E+05 1.05E+05 2.00E+05 1.18E+05 1.17E+05 1.65E+05 1.62E+05 2.36E+05 3.35E+05 2.05E+05 1.08E+05 9.53E+04 1.14E+05 1.29E+05 1.30E+05 5.11E+05 1.45E+05 1.54E+05 1.06E+05 1.47E+05 1.53E+05 1.59E+05 2.87E+05 2.50E+05 1.93E+05 2.81E+05 2.97E+05 2.61E+05 2.88E+05 1.96E+05 1.42E+05 1.23E+05 1.05E+05 1.12E+05 1.07E+05 2.73E+05 2.28E+05 2.59E+05 9.30E+04 2.25E+05 3.28E+05 2.85E+05 1.99E+05 4.80E+05 3.24E+05 N-Acetyl-DL-histidine 1.00E+05 9.40E+04 1.03E+05 8.70E+04 6.94E+04 5.98E+04 7.42E+04 1.13E+05 1.54E+05 7.52E+04 7.48E+04 7.75E+04 1.15E+05 1.43E+05 1.19E+05 2.07E+05 8.75E+04 7.57E+04 6.45E+04 7.10E+04 2.57E+04 2.61E+04 7.40E+04 8.41E+04 3.07E+04 4.39E+04 5.13E+04 5.65E+04 7.89E+04 6.03E+04 8.08E+04 8.65E+04 7.68E+04 7.11E+04 6.29E+04 1.63E+05 6.76E+04 1.36E+05 5.19E+04 8.19E+04 6.06E+04 6.37E+04 7.13E+04 6.98E+04 5.94E+04 2-arachidonyl-sn-glycero-3-phosphoethanolamine 2.35E+04 1.30E+04 1.12E+05 3.91E+04 3.51E+04 9.48E+03 1.22E+04 1.13E+04 1.11E+04 9.64E+03 1.08E+04 1.07E+04 1.01E+04 2.51E+04 1.10E+04 9.45E+04 3.67E+04 2.72E+04 2.75E+04 3.00E+04 8.95E+03 8.53E+03 1.01E+04 7.56E+03 9.21E+03 4.07E+03 5.68E+03 1.74E+04 6.41E+03 4.66E+03 2.11E+04 2.83E+04 5.00E+04 2.59E+04 2.89E+04 1.50E+04 6.62E+03 1.41E+04 8.81E+03 6.57E+03 1.34E+04 5.46E+03 8.18E+03 1.91E+04 7.16E+03 Ethyl eicosapentaenoic acid 1.60E+05 9.32E+04 5.50E+05 2.02E+05 1.50E+05 1.40E+05 1.43E+05 1.60E+05 1.82E+05 1.92E+05 1.64E+05 2.04E+05 1.78E+05 4.33E+05 1.77E+05 5.70E+05 1.60E+05 1.93E+05 1.57E+05 1.59E+05 1.17E+05 1.34E+05 1.54E+05 8.38E+04 1.33E+05 5.58E+04 8.66E+04 2.16E+05 1.15E+05 6.67E+04 1.92E+05 1.61E+05 1.69E+05 1.61E+05 1.86E+05 3.18E+05 1.71E+05 2.20E+05 1.87E+05 1.88E+05 1.85E+05 8.50E+04 1.14E+05 2.38E+05 8.07E+04 beta-D-Galactopyranose 4.89E+06 5.23E+06 4.51E+06 5.10E+06 4.01E+06 1.64E+06 1.77E+06 2.15E+06 2.62E+06 2.08E+06 2.35E+06 2.24E+06 3.12E+06 2.91E+06 2.52E+06 1.51E+07 4.82E+06 6.09E+06 4.14E+06 5.16E+06 6.91E+05 8.53E+05 2.68E+06 2.66E+06 9.56E+05 2.12E+06 2.14E+06 1.94E+06 2.41E+06 2.34E+06 4.63E+06 3.94E+06 5.55E+06 5.02E+06 4.93E+06 3.50E+06 1.73E+06 3.76E+06 1.66E+06 2.88E+06 2.16E+06 2.11E+06 2.19E+06 2.67E+06 2.14E+06 (.+/-.)-Linalyl acetate 1.16E+04 9.05E+03 3.22E+03 1.01E+04 5.89E+03 8.60E+03 1.06E+04 1.20E+04 1.16E+04 8.01E+03 5.67E+03 5.05E+03 3.56E+03 6.63E+03 8.72E+03 2.32E+04 1.12E+04 1.26E+04 9.15E+03 1.06E+04 3.87E+03 5.82E+03 2.44E+04 1.37E+04 5.12E+03 1.45E+04 1.26E+04 1.63E+04 1.08E+04 6.37E+03 6.46E+03 8.20E+03 9.71E+03 1.07E+04 1.43E+04 1.81E+04 5.20E+04 5.57E+04 9.91E+03 1.18E+04 8.92E+03 8.00E+03 1.14E+04 1.81E+04 1.06E+04 N-Acetyl-L-aspartic acid 3.25E+07 3.30E+07 2.79E+07 3.30E+07 2.84E+07 4.70E+05 3.41E+05 1.18E+06 1.03E+06 6.38E+05 3.13E+04 7.49E+04 5.99E+04 6.01E+04 6.20E+04 8.85E+07 3.49E+07 3.53E+07 2.38E+07 2.98E+07 1.04E+05 1.61E+05 6.29E+05 8.02E+05 2.92E+05 4.56E+05 4.54E+05 2.99E+05 3.74E+05 1.83E+05 2.62E+07 2.37E+07 3.12E+07 3.09E+07 2.69E+07 9.24E+05 1.38E+06 1.97E+06 1.11E+06 1.91E+06 2.85E+05 2.94E+05 2.79E+05 6.81E+05 3.95E+05 DL-Lactic Acid 2.49E+07 5.14E+07 2.70E+07 5.32E+07 5.11E+07 4.22E+07 3.87E+07 5.24E+07 5.06E+07 3.56E+07 3.95E+07 3.14E+07 4.56E+07 4.09E+07 4.21E+07 1.68E+08 5.79E+07 6.17E+07 3.43E+07 5.58E+07 3.38E+07 4.24E+07 4.07E+07 4.06E+07 4.03E+07 2.73E+07 3.18E+07 2.53E+07 4.81E+07 2.27E+07 5.14E+07 4.23E+07 3.06E+07 4.68E+07 5.39E+07 5.70E+07 3.31E+07 5.46E+07 5.92E+07 4.32E+07 3.17E+07 1.82E+07 3.71E+07 3.45E+07 3.11E+07 5-Methoxy-3-indoleaceate 1.61E+05 1.83E+05 1.83E+05 1.79E+05 1.68E+05 1.08E+05 1.32E+05 1.85E+05 1.76E+05 1.29E+05 1.25E+05 1.10E+05 1.34E+05 1.55E+05 1.45E+05 4.95E+05 1.62E+05 1.84E+05 1.28E+05 1.66E+05 3.72E+04 5.11E+04 1.30E+05 1.49E+05 4.70E+04 7.53E+04 9.66E+04 8.68E+04 9.81E+04 9.96E+04 1.33E+05 1.27E+05 1.67E+05 1.30E+05 1.05E+05 1.69E+05 8.90E+04 2.33E+05 8.68E+04 1.33E+05 9.25E+04 9.05E+04 9.39E+04 1.47E+05 9.47E+04 (E)-Aconitic Acid 3.04E+05 3.32E+05 4.42E+05 3.16E+05 2.49E+05 2.18E+04 2.98E+04 4.90E+04 3.73E+04 3.36E+04 2.12E+04 2.33E+04 3.04E+04 2.71E+04 2.22E+04 1.04E+06 2.48E+05 2.91E+05 2.17E+05 1.29E+05 8.40E+03 1.04E+04 6.14E+04 5.26E+04 1.05E+04 5.46E+04 7.17E+04 5.71E+04 5.89E+04 4.35E+04 3.02E+05 2.83E+05 5.53E+04 2.15E+05 3.04E+05 4.64E+04 2.25E+04 6.22E+04 1.50E+04 4.32E+04 6.45E+04 6.37E+04 4.44E+04 9.74E+04 7.43E+04 Uridine 2.22E+06 2.27E+06 2.62E+06 2.13E+06 1.79E+06 7.46E+04 8.87E+04 1.76E+05 1.55E+05 7.76E+04 4.35E+04 5.83E+04 1.11E+05 2.31E+05 7.44E+04 6.53E+06 2.22E+06 2.41E+06 1.90E+06 2.32E+06 1.18E+05 1.41E+05 4.33E+05 3.88E+05 1.94E+05 1.51E+05 2.59E+05 2.57E+05 4.13E+05 6.25E+05 1.82E+06 1.73E+06 2.00E+06 2.00E+06 1.65E+06 6.27E+05 3.10E+05 5.34E+05 2.85E+05 5.46E+05 2.65E+05 1.26E+05 1.40E+05 1.99E+05 1.44E+05 p-Cresylsulfate 1.10E+06 9.81E+05 1.16E+06 1.12E+06 9.90E+05 6.39E+05 8.53E+05 1.05E+06 1.08E+06 8.39E+05 8.45E+05 7.88E+05 1.04E+06 1.10E+06 9.80E+05 2.53E+06 8.81E+05 1.14E+06 8.15E+05 9.00E+05 2.65E+05 3.31E+05 8.01E+05 8.43E+05 3.24E+05 5.42E+05 5.57E+05 7.51E+05 7.07E+05 6.43E+05 1.05E+06 9.86E+05 1.04E+06 8.61E+05 9.31E+05 1.25E+06 6.25E+05 1.18E+06 4.97E+05 8.96E+05 6.18E+05 5.83E+05 5.71E+05 9.60E+05 7.11E+05 Benzoic acid 1.25E+05 1.07E+05 2.74E+05 3.63E+05 5.83E+05 3.57E+05 7.44E+05 1.62E+06 9.31E+05 7.04E+05 1.27E+05 9.91E+04 4.05E+05 1.90E+05 1.54E+05 8.31E+05 8.13E+05 4.14E+05 9.03E+04 5.55E+05 9.81E+04 6.99E+04 1.68E+05 1.34E+05 1.92E+05 1.39E+05 9.30E+04 1.29E+05 1.11E+05 2.04E+05 1.42E+05 3.57E+05 3.65E+05 1.93E+05 2.81E+05 3.62E+05 1.77E+05 2.27E+05 2.31E+05 1.95E+05 1.22E+05 1.26E+05 1.43E+05 2.22E+05 1.95E+05 Adenosine monophosphate 5.40E+05 4.60E+05 5.63E+05 8.54E+05 5.15E+05 1.15E+06 9.39E+05 1.68E+06 1.22E+06 1.15E+06 5.35E+05 1.27E+06 7.34E+05 6.93E+05 7.54E+05 2.01E+06 6.54E+05 4.89E+05 4.64E+05 7.97E+05 4.52E+04 7.35E+04 4.45E+05 4.17E+05 1.21E+05 1.33E+06 1.33E+06 1.09E+06 4.97E+05 1.07E+06 3.59E+05 4.85E+05 5.54E+05 4.41E+05 5.58E+05 1.72E+05 7.63E+04 4.05E+05 6.46E+04 1.05E+05 4.62E+05 1.56E+06 5.69E+05 8.73E+05 4.01E+05 guaiacol sulfate 1.86E+05 2.08E+05 1.92E+05 1.95E+05 1.66E+05 1.32E+05 1.35E+05 1.74E+05 2.14E+05 1.35E+05 1.91E+05 1.38E+05 2.28E+05 2.02E+05 1.86E+05 4.56E+05 1.58E+05 1.76E+05 1.47E+05 1.72E+05 5.23E+04 6.68E+04 1.48E+05 1.37E+05 5.16E+04 1.03E+05 1.08E+05 1.13E+05 1.29E+05 1.06E+05 1.55E+05 1.53E+05 1.77E+05 1.51E+05 1.57E+05 1.91E+05 1.36E+05 2.28E+05 9.04E+04 1.55E+05 1.15E+05 1.06E+05 9.98E+04 1.72E+05 1.16E+05 Acetanilide 5.81E+04 4.84E+04 5.19E+04 5.00E+04 4.81E+04 2.05E+04 6.26E+04 5.07E+04 8.87E+04 7.40E+04 8.80E+04 2.93E+04 1.03E+05 1.04E+05 7.42E+04 1.42E+05 4.77E+04 4.44E+04 2.66E+04 4.11E+04 5.06E+03 1.94E+04 6.99E+04 9.01E+04 1.43E+04 2.41E+04 3.36E+04 2.86E+04 3.89E+04 4.49E+04 4.56E+04 5.26E+04 6.95E+04 8.60E+04 4.65E+04 1.02E+05 3.96E+04 8.47E+04 1.65E+04 5.96E+04 3.55E+04 4.39E+04 1.93E+04 4.78E+04 3.17E+04 FB9500000 4.52E+04 4.15E+04 6.19E+04 4.36E+04 3.95E+04 2.00E+04 2.44E+04 3.29E+04 3.55E+04 2.79E+04 2.48E+04 2.46E+04 3.13E+04 4.19E+04 3.15E+04 2.09E+05 5.81E+04 5.21E+04 3.29E+04 5.64E+04 2.96E+03 1.01E+04 2.91E+04 3.20E+04 1.12E+04 1.27E+04 1.88E+04 2.66E+04 2.38E+04 1.87E+04 4.87E+04 4.55E+04 5.14E+04 4.20E+04 4.37E+04 3.44E+04 1.83E+04 4.51E+04 1.56E+04 2.72E+04 1.16E+04 2.16E+04 2.05E+04 3.38E+04 1.65E+04 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 2.27E+04 1.76E+04 3.73E+03 1.02E+04 1.62E+04 2.67E+04 3.00E+04 4.12E+04 3.46E+04 1.90E+04 2.83E+04 2.37E+04 3.26E+04 3.75E+04 3.23E+04 5.71E+04 1.95E+04 2.36E+04 1.44E+04 1.90E+04 6.37E+03 1.01E+04 2.65E+04 2.37E+04 1.52E+04 1.66E+04 2.04E+04 1.98E+04 2.89E+04 1.84E+04 1.40E+04 1.34E+04 1.57E+04 1.81E+04 1.43E+04 4.29E+04 6.62E+03 3.73E+04 2.42E+04 2.98E+04 1.90E+04 1.50E+04 1.95E+04 2.88E+04 1.90E+04 MFCD00070502 3.20E+05 3.02E+05 2.55E+05 3.32E+05 3.30E+05 1.50E+05 2.03E+05 3.19E+05 2.71E+05 1.99E+05 1.85E+05 1.52E+05 2.82E+05 3.15E+05 2.57E+05 5.62E+05 2.21E+05 4.12E+05 2.24E+05 3.92E+05 8.02E+04 7.19E+04 2.26E+05 2.88E+05 1.56E+05 1.34E+05 1.49E+05 1.83E+05 1.91E+05 1.63E+05 2.77E+05 2.69E+05 4.49E+05 2.09E+05 1.93E+05 3.34E+05 1.71E+05 3.31E+05 1.28E+05 2.30E+05 1.90E+05 1.61E+05 1.91E+05 2.99E+05 1.60E+05 icomucret 1.67E+05 9.93E+04 2.36E+05 1.29E+05 1.12E+05 1.59E+05 1.04E+05 1.12E+05 1.47E+05 1.37E+05 1.15E+05 8.84E+04 8.74E+04 1.26E+05 9.26E+04 3.31E+05 1.29E+05 1.12E+05 7.13E+04 8.69E+04 1.17E+05 8.90E+04 1.99E+05 1.38E+05 7.61E+04 1.56E+05 1.53E+05 1.98E+05 9.58E+04 6.30E+04 9.04E+04 1.05E+05 1.07E+05 9.74E+04 1.29E+05 2.97E+05 1.53E+05 3.56E+05 1.67E+05 1.52E+05 2.37E+05 2.05E+05 1.39E+05 5.16E+05 1.67E+05 Hippuric acid 2.80E+06 2.57E+06 2.26E+06 2.20E+06 2.17E+06 2.40E+06 3.71E+06 5.41E+06 3.97E+06 3.49E+06 3.41E+06 3.07E+06 4.74E+06 5.22E+06 4.15E+06 5.86E+06 1.98E+06 2.16E+06 2.16E+06 2.05E+06 1.01E+06 8.44E+05 3.50E+06 3.67E+06 1.05E+06 1.22E+06 1.48E+06 1.55E+06 1.81E+06 1.81E+06 1.91E+06 1.71E+06 2.55E+06 1.67E+06 1.74E+06 5.91E+06 1.92E+06 4.28E+06 1.66E+06 2.98E+06 1.75E+06 1.81E+06 1.82E+06 2.23E+06 1.59E+06 Arachidonic acid 8.59E+06 5.05E+06 2.78E+07 9.67E+06 8.75E+06 2.37E+06 1.54E+06 1.33E+06 2.17E+06 2.18E+06 1.11E+06 1.26E+06 8.84E+05 1.98E+06 8.40E+05 3.60E+07 1.02E+07 1.05E+07 7.75E+06 9.95E+06 1.86E+06 2.13E+06 2.39E+06 1.57E+06 2.30E+06 8.68E+05 9.12E+05 1.99E+06 1.18E+06 6.70E+05 8.34E+06 8.09E+06 8.32E+06 8.75E+06 1.05E+07 2.83E+06 2.27E+06 3.89E+06 3.11E+06 2.07E+06 1.95E+06 1.06E+06 1.46E+06 4.76E+06 8.26E+05 Myristoleic acid 4.20E+04 1.96E+04 6.88E+04 4.01E+04 3.48E+04 7.87E+04 9.89E+04 8.52E+04 6.80E+04 5.73E+04 5.25E+04 5.02E+04 5.65E+04 1.04E+05 5.29E+04 1.23E+05 4.35E+04 3.30E+03 3.52E+04 3.91E+04 4.16E+04 3.56E+04 9.92E+04 6.60E+04 4.79E+04 1.01E+05 1.22E+05 1.36E+05 8.45E+04 7.90E+04 3.39E+04 2.98E+04 2.34E+03 2.92E+04 3.37E+04 9.74E+04 4.98E+04 7.53E+04 5.02E+04 6.96E+04 1.04E+05 8.60E+04 6.19E+04 1.88E+05 8.71E+04 Galacturonic acid 2.46E+04 3.13E+04 5.30E+03 2.00E+04 2.59E+04 1.49E+04 3.26E+04 6.71E+04 4.97E+04 2.23E+04 3.34E+04 3.17E+04 4.61E+04 5.61E+04 4.68E+04 5.05E+04 2.50E+04 3.45E+04 1.04E+04 1.80E+04 5.92E+03 7.15E+03 3.75E+04 3.86E+04 6.98E+03 4.36E+04 4.73E+04 4.39E+04 5.49E+04 4.40E+04 1.90E+04 1.23E+04 2.59E+04 1.73E+04 5.62E+03 8.87E+04 2.24E+04 7.67E+04 1.78E+04 6.41E+04 4.62E+04 2.46E+04 2.65E+04 8.33E+04 3.82E+04 12(S)-HHT 6.29E+04 2.82E+04 1.04E+04 6.95E+04 3.49E+04 2.72E+04 1.74E+04 1.64E+04 3.20E+04 1.85E+04 4.15E+04 1.34E+04 1.37E+04 1.82E+04 7.93E+03 1.78E+05 8.81E+04 4.84E+04 4.21E+04 4.81E+04 1.71E+04 1.34E+04 5.64E+04 3.20E+04 1.31E+04 2.58E+04 1.64E+04 1.53E+04 2.39E+04 1.13E+04 3.31E+04 5.52E+04 7.36E+04 5.42E+04 5.74E+04 5.29E+04 2.15E+04 6.18E+04 1.20E+04 1.88E+04 7.99E+03 7.48E+03 1.45E+04 4.32E+04 1.32E+04 Thymine 4.68E+04 3.30E+04 3.26E+04 3.88E+04 4.37E+04 7.27E+04 9.03E+04 8.10E+04 1.35E+05 1.16E+05 5.82E+04 5.79E+04 6.36E+04 6.72E+04 7.93E+04 7.85E+04 2.52E+04 3.16E+04 2.59E+04 2.55E+04 5.26E+04 4.80E+04 1.52E+05 1.03E+05 4.92E+04 1.17E+05 1.03E+05 1.05E+05 1.34E+05 4.37E+04 2.84E+04 2.88E+04 3.89E+04 3.21E+04 1.99E+04 6.61E+04 3.85E+04 1.08E+05 3.97E+04 5.88E+04 1.15E+05 1.09E+05 1.10E+05 2.61E+05 1.21E+05 Anserine 5.37E+05 5.28E+05 6.06E+05 4.16E+05 5.06E+05 7.24E+04 5.03E+04 1.18E+05 9.81E+04 6.59E+04 8.62E+04 2.47E+05 1.27E+05 7.56E+04 5.75E+04 1.91E+06 5.33E+05 4.82E+05 4.34E+05 3.54E+05 3.36E+04 2.67E+04 8.85E+04 8.31E+04 2.31E+04 3.46E+04 6.30E+05 5.35E+04 1.09E+05 9.76E+04 5.14E+05 5.16E+05 6.33E+05 5.32E+05 4.25E+05 1.41E+05 1.37E+04 1.06E+05 4.70E+04 1.11E+05 2.01E+05 4.38E+05 1.22E+05 1.10E+05 6.25E+04 Docosahexaenoic acid 2.25E+06 1.24E+06 8.64E+06 3.13E+06 2.34E+06 8.41E+05 6.19E+05 7.71E+05 8.11E+05 9.06E+05 4.61E+05 5.46E+05 4.67E+05 1.00E+06 4.51E+05 1.61E+07 4.88E+06 2.58E+06 4.31E+06 2.61E+06 4.18E+05 4.36E+05 5.27E+05 3.59E+05 4.99E+05 2.02E+05 2.34E+05 6.03E+05 3.13E+05 2.12E+05 3.09E+06 2.09E+06 2.41E+06 2.58E+06 2.40E+06 8.43E+05 5.54E+05 7.85E+05 8.00E+05 5.46E+05 4.89E+05 2.83E+05 3.41E+05 8.22E+05 2.28E+05 L-(-)-methionine 3.67E+04 4.97E+04 8.28E+04 5.55E+04 6.98E+04 4.10E+04 5.54E+04 7.78E+04 7.33E+04 2.59E+04 2.30E+04 3.63E+04 1.85E+04 4.14E+04 3.01E+04 2.73E+05 9.74E+04 3.34E+04 5.10E+04 4.42E+04 9.32E+04 5.12E+04 5.54E+04 4.38E+04 8.57E+04 6.88E+04 5.50E+04 5.50E+04 8.25E+04 3.91E+04 6.52E+04 4.25E+04 3.15E+04 5.90E+04 5.34E+04 4.91E+04 1.94E+04 7.44E+04 2.48E+04 4.49E+04 5.80E+04 5.00E+04 4.59E+04 9.68E+04 6.34E+04 gamma-Glu-gln 1.31E+05 1.18E+05 1.23E+05 1.05E+05 9.24E+04 2.64E+04 2.82E+04 4.05E+04 4.58E+04 3.58E+04 1.90E+04 2.34E+04 2.24E+04 2.27E+04 2.89E+04 2.12E+05 9.12E+04 1.24E+05 1.03E+05 1.41E+05 9.42E+03 5.87E+03 3.28E+04 2.36E+04 5.53E+03 1.88E+04 1.69E+04 3.01E+04 2.40E+04 1.81E+04 8.89E+04 1.06E+05 1.08E+05 5.03E+04 4.12E+04 1.34E+04 6.76E+03 1.46E+04 5.07E+03 1.37E+04 1.18E+04 1.30E+04 2.19E+04 7.40E+04 2.51E+04 Glutaric acid 3.81E+04 7.51E+04 5.12E+04 5.79E+04 3.25E+04 2.28E+04 2.14E+04 3.20E+04 2.75E+04 1.92E+04 2.21E+04 1.38E+04 2.39E+04 2.26E+04 2.31E+04 1.36E+05 3.68E+04 6.38E+04 3.78E+04 5.96E+04 1.41E+04 1.22E+04 3.32E+04 2.00E+04 1.37E+04 7.11E+04 6.48E+04 6.69E+04 3.60E+04 2.64E+04 7.59E+04 3.61E+04 4.85E+04 3.82E+04 4.89E+04 3.47E+04 1.92E+04 3.26E+04 1.81E+04 2.71E+04 6.22E+04 8.39E+04 6.00E+04 7.06E+04 6.06E+04 3-Hydroxyoctanoic acid 2.85E+04 2.97E+04 1.82E+04 2.38E+04 2.55E+04 6.88E+03 1.43E+04 1.78E+04 1.99E+04 6.40E+03 7.47E+03 7.64E+03 8.57E+03 8.48E+03 1.49E+04 6.55E+04 2.75E+04 2.75E+04 2.18E+04 3.25E+04 2.55E+03 3.60E+03 2.48E+04 8.82E+03 2.78E+03 9.42E+03 9.04E+03 1.69E+04 1.46E+04 9.99E+03 2.87E+04 3.14E+04 4.37E+04 3.11E+04 1.75E+04 1.22E+04 4.67E+03 1.16E+04 1.01E+04 8.14E+03 1.24E+04 1.26E+04 7.41E+03 2.25E+04 7.99E+03 1,4-Bis(2-ethylhexyl) sulfosuccinate 2.28E+04 6.16E+03 6.31E+04 2.20E+04 1.35E+04 5.65E+03 1.20E+04 1.52E+04 1.04E+04 1.13E+04 4.15E+03 7.02E+03 7.89E+03 1.09E+04 8.47E+03 6.86E+04 2.11E+04 1.47E+04 1.99E+04 2.11E+04 7.36E+03 7.21E+03 2.03E+04 1.01E+04 2.35E+03 3.51E+03 5.09E+03 1.30E+04 6.66E+03 7.09E+03 1.48E+04 1.71E+04 1.34E+04 1.38E+04 3.59E+04 3.05E+04 6.11E+03 2.87E+04 8.66E+03 6.86E+03 5.55E+04 8.49E+03 3.58E+03 2.57E+03 1.86E+03 APM 6.22E+04 3.18E+04 7.56E+04 3.40E+04 7.05E+03 1.38E+02 3.52E+02 1.55E+02 1.63E+02 3.54E+02 1.43E+02 2.73E+02 1.84E+02 1.18E+02 2.17E+02 3.24E+05 2.13E+04 1.04E+04 3.26E+04 1.55E+04 9.68E+01 8.19E+01 9.63E+01 1.18E+02 1.39E+02 9.18E+01 1.16E+02 1.66E+02 1.22E+02 1.09E+02 2.75E+04 2.11E+04 7.25E+03 6.20E+03 5.18E+04 2.44E+02 7.18E+01 1.62E+02 1.97E+02 1.25E+02 1.66E+02 9.73E+01 1.06E+02 2.52E+02 1.09E+02 Eicosapentanoic acid 9.55E+04 6.64E+04 3.00E+05 1.28E+05 1.06E+05 1.25E+05 1.02E+05 1.26E+05 1.36E+05 1.19E+05 1.18E+05 1.32E+05 1.35E+05 2.13E+05 1.26E+05 3.64E+05 1.00E+05 1.12E+05 8.71E+04 1.11E+05 7.18E+04 9.77E+04 1.27E+05 1.03E+05 9.33E+04 6.51E+04 7.07E+04 1.20E+05 1.01E+05 8.77E+04 1.05E+05 9.71E+04 9.41E+04 1.06E+05 1.16E+05 2.11E+05 1.18E+05 2.07E+05 1.57E+05 1.50E+05 1.31E+05 8.53E+04 9.78E+04 1.44E+05 5.87E+04 (+/-)-Camphoric acid 1.27E+04 1.45E+04 5.97E+03 1.24E+04 1.11E+04 1.05E+04 1.33E+04 2.73E+04 2.81E+04 1.32E+04 1.47E+04 1.46E+04 2.95E+04 2.32E+04 2.01E+04 4.32E+04 1.33E+04 1.33E+04 1.00E+04 1.36E+04 5.42E+03 4.07E+03 1.25E+04 1.44E+04 5.30E+03 1.32E+04 1.64E+04 1.39E+04 2.29E+04 1.54E+04 1.08E+04 1.02E+04 1.64E+04 1.48E+04 9.41E+03 3.34E+04 1.58E+04 3.61E+04 1.28E+04 2.60E+04 1.42E+04 9.57E+03 1.48E+04 2.19E+04 1.51E+04 Palmitelaidic acid 5.40E+05 3.51E+05 1.47E+06 7.03E+05 5.34E+05 1.02E+06 8.35E+05 6.72E+05 7.06E+05 7.02E+05 9.12E+05 9.07E+05 7.30E+05 1.94E+06 6.33E+05 1.67E+06 5.52E+05 4.99E+05 4.02E+05 4.57E+05 4.30E+05 5.34E+05 5.81E+05 5.12E+05 5.14E+05 1.02E+06 9.93E+05 2.31E+06 9.10E+05 1.03E+06 3.73E+05 3.70E+05 3.80E+05 4.83E+05 6.88E+05 1.46E+06 5.12E+05 7.22E+05 7.33E+05 6.02E+05 1.93E+06 1.25E+06 8.13E+05 1.59E+06 5.89E+05 Dimethyl maleate 5.02E+04 5.58E+04 3.61E+04 4.56E+04 4.64E+04 6.95E+03 1.36E+04 4.18E+04 4.24E+04 2.84E+04 2.97E+04 2.86E+04 3.53E+04 3.60E+04 3.38E+04 1.07E+05 4.23E+04 4.53E+04 3.05E+04 3.97E+04 1.18E+04 7.06E+03 2.89E+04 3.16E+04 1.23E+04 1.80E+04 2.41E+04 2.27E+04 1.96E+04 2.18E+04 3.41E+04 3.41E+04 3.12E+04 3.35E+04 3.38E+04 5.03E+04 1.04E+04 4.85E+04 1.78E+04 3.59E+04 1.93E+04 1.06E+04 2.07E+04 3.20E+04 2.12E+04 Diethyl malonate 9.94E+04 1.99E+05 9.00E+04 1.75E+05 2.19E+05 6.13E+04 5.51E+04 9.67E+04 9.11E+04 8.37E+04 9.27E+04 6.12E+04 1.21E+05 1.13E+05 1.04E+05 4.96E+05 1.39E+05 2.61E+05 2.42E+05 2.94E+05 1.18E+04 1.63E+04 7.00E+04 6.76E+04 1.93E+04 5.09E+04 6.28E+04 6.32E+04 8.24E+04 6.95E+04 3.07E+05 2.64E+05 6.91E+03 1.46E+05 1.34E+05 8.30E+04 5.57E+04 1.24E+05 5.13E+04 9.53E+04 6.80E+04 6.75E+04 6.32E+04 9.47E+04 7.12E+04 Homo-L-arginine 1.23E+05 1.18E+05 1.17E+05 1.28E+05 1.15E+05 5.57E+04 7.06E+04 1.07E+05 9.94E+04 7.33E+04 8.69E+04 7.60E+04 1.16E+05 1.22E+05 1.02E+05 2.81E+05 8.82E+04 1.07E+05 8.47E+04 1.01E+05 1.66E+04 2.30E+04 7.62E+04 8.35E+04 1.43E+04 4.10E+04 5.12E+04 4.71E+04 6.94E+04 6.25E+04 8.08E+04 8.66E+04 1.08E+05 9.81E+04 7.37E+04 1.19E+05 5.65E+04 1.22E+05 2.90E+04 9.47E+04 5.75E+04 5.19E+04 5.44E+04 6.85E+04 6.46E+04 pentadecanoic acid 4.45E+04 1.95E+04 1.34E+05 4.07E+04 3.76E+04 1.03E+05 9.15E+04 8.82E+04 9.30E+04 9.27E+04 8.85E+04 7.52E+04 7.98E+04 1.84E+05 7.90E+04 1.63E+05 3.78E+04 4.86E+04 2.37E+04 4.04E+04 8.12E+04 6.73E+04 7.98E+04 5.34E+04 8.01E+04 3.75E+04 4.21E+04 8.85E+04 5.03E+04 4.34E+04 4.44E+04 3.38E+04 3.77E+04 3.66E+04 5.15E+04 1.61E+05 6.78E+04 1.17E+05 1.37E+05 1.06E+05 9.65E+04 4.59E+04 5.00E+04 8.16E+04 3.61E+04 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB Allantoin HMDB0000462 Succinic acid HMDB0000254 Glycine HMDB0000123 Corn thiazoline HMDB0033561 L-(+)-glutamine HMDB00641 L-(-)-Serine HMDB00187 deoxyuridine HMDB00012 Xanthine HMDB0000292 alpha-Glucoheptitol HMDB0033750 Thymidine HMDB00273 Taurine HMDB0000251 L-Serine O-phosphate HMDB0000272 P-DMEA HMDB0060244 L-(-)-Asparagine HMDB0000168 (±)-Malic Acid HMDB0000744 DL-Phenylalanine HMDB0000159 threonic acid HMDB0000943 Maleic acid HMDB00176 fructosylglycine HMDB0060278 Erythritol HMDB0002994 Sorbitol HMDB00247 3-Methylbutanoic acid HMDB0000718 Butyl acetate HMDB31325 Citicoline HMDB0001413 Homovanillic acid HMDB0000118 L-(-)-Threonine HMDB0000167 Decanoic acid HMDB00511 L-Proline HMDB0000162 Levulinic acid HMDB0000720 Aminolevulinic acid HMDB0001149 n-heptanoic acid HMDB00666 2L4RKM5351 HMDB0060015 N-Acetyl-DL-histidine HMDB0032055 2-arachidonyl-sn-glycero-3-phosphoethanolamine HMDB11487 Ethyl eicosapentaenoic acid HMDB0039530 beta-D-Galactopyranose HMDB0003449 (.+/-.)-Linalyl acetate HMDB0039522 N-Acetyl-L-aspartic acid HMDB0000812 DL-Lactic Acid HMDB0144295 5-Methoxy-3-indoleaceate HMDB04096 (E)-Aconitic Acid HMDB00958 Uridine HMDB00296 p-Cresylsulfate HMDB11635 Benzoic acid HMDB0001870 Adenosine monophosphate HMDB0000045 guaiacol sulfate HMDB0060013 Acetanilide HMDB0001250 FB9500000 HMDB0032775 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol HMDB0040352 MFCD00070502 HMDB0000008 icomucret HMDB0003876 Hippuric acid HMDB0000714 Arachidonic acid HMDB0001043 Myristoleic acid HMDB0002000 Galacturonic acid HMDB0002545 12(S)-HHT HMDB0012535 Thymine HMDB0000262 Anserine HMDB0000194 Docosahexaenoic acid HMDB02183 L-(-)-methionine HMDB0000696 gamma-Glu-gln HMDB0011738 Glutaric acid HMDB0000661 3-Hydroxyoctanoic acid HMDB0001954 1,4-Bis(2-ethylhexyl) sulfosuccinate HMDB0032386 APM HMDB0034252 Eicosapentanoic acid HMDB0001999 (+/-)-Camphoric acid HMDB34491 Palmitelaidic acid HMDB0012328 Dimethyl maleate HMDB0031257 Diethyl malonate HMDB0029573 Homo-L-arginine HMDB0000670 pentadecanoic acid HMDB0000826 METABOLITES_END #END