#METABOLOMICS WORKBENCH dhananjay_shinde5_20240914_151006 DATATRACK_ID:5192 STUDY_ID:ST003483 ANALYSIS_ID:AN005720 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 POSITIVE 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 Deanol 3.06E+05 2.93E+05 2.41E+05 2.61E+05 2.23E+05 2.73E+05 4.81E+05 7.65E+05 5.74E+05 3.24E+05 3.53E+05 3.18E+05 4.92E+05 3.68E+05 3.12E+05 9.34E+05 3.23E+05 2.89E+05 2.51E+05 3.39E+05 1.33E+05 1.16E+05 4.15E+05 6.90E+05 1.18E+05 2.48E+05 3.49E+05 3.01E+05 6.86E+05 3.17E+05 2.42E+05 2.36E+05 2.73E+05 2.15E+05 2.52E+05 1.08E+06 2.76E+05 6.48E+05 2.35E+05 4.46E+05 4.02E+05 2.51E+05 2.67E+05 4.79E+05 3.12E+05 N(1)-acetylspermidine 6.72E+05 8.30E+05 9.65E+05 1.33E+06 6.40E+05 3.29E+05 4.64E+05 4.52E+05 4.93E+05 4.78E+05 2.22E+05 2.65E+05 2.71E+05 3.15E+05 4.12E+05 1.17E+06 5.11E+05 5.51E+05 3.94E+05 5.63E+05 1.84E+05 2.39E+05 5.53E+05 7.27E+05 3.56E+05 3.52E+05 3.93E+05 4.36E+05 5.43E+05 3.08E+05 2.60E+05 2.28E+05 2.79E+05 2.51E+05 2.97E+05 2.49E+05 1.14E+05 4.93E+05 1.34E+05 2.59E+05 2.77E+05 2.93E+05 2.81E+05 6.05E+05 3.20E+05 Creatinine 8.15E+06 7.54E+06 8.19E+06 8.21E+06 7.55E+06 4.77E+06 5.22E+06 7.50E+06 7.13E+06 5.32E+06 6.14E+06 5.24E+06 7.90E+06 7.27E+06 7.07E+06 2.66E+07 9.27E+06 9.76E+06 7.86E+06 9.02E+06 2.34E+06 2.27E+06 5.64E+06 5.76E+06 2.60E+06 3.30E+06 4.12E+06 4.24E+06 5.16E+06 4.46E+06 8.09E+06 7.45E+06 9.92E+06 8.86E+06 8.75E+06 8.87E+06 4.55E+06 8.98E+06 4.33E+06 6.55E+06 4.17E+06 3.96E+06 4.11E+06 6.24E+06 4.48E+06 Uridine monophosphate 2.50E+04 2.64E+04 2.05E+04 3.83E+04 3.23E+04 1.37E+05 1.24E+05 1.53E+05 1.28E+05 1.03E+05 5.35E+04 8.81E+04 7.68E+04 6.83E+04 7.42E+04 1.11E+05 3.53E+04 3.79E+04 2.68E+04 4.90E+04 1.73E+04 1.49E+04 1.08E+05 8.55E+04 3.24E+04 2.64E+05 2.06E+05 2.53E+05 1.49E+05 1.96E+05 2.14E+04 2.15E+04 4.07E+04 3.80E+04 5.74E+04 7.15E+04 2.96E+04 9.04E+04 2.96E+04 4.51E+04 1.23E+05 1.34E+05 1.59E+05 2.74E+05 1.17E+05 3-Methylcyclopentene 2.07E+05 1.85E+05 1.20E+05 1.04E+05 1.19E+05 1.57E+05 1.09E+06 8.48E+05 2.46E+05 4.12E+05 4.06E+05 2.50E+05 3.02E+05 8.87E+05 4.00E+05 9.46E+05 5.87E+05 2.58E+05 1.39E+05 2.14E+05 3.09E+05 1.70E+05 4.66E+05 5.16E+05 1.24E+05 7.12E+05 6.21E+05 4.92E+05 1.18E+06 4.28E+05 2.12E+05 1.03E+05 7.98E+04 1.60E+05 8.80E+04 1.15E+06 2.12E+05 9.89E+05 2.49E+05 2.89E+05 3.30E+05 1.66E+05 2.61E+05 3.56E+05 2.11E+05 2-methylbutyrylcarnitine 1.66E+05 1.44E+05 2.09E+05 1.51E+05 1.71E+05 1.19E+05 1.71E+05 2.39E+05 2.57E+05 1.77E+05 1.66E+05 1.38E+05 2.32E+05 2.02E+05 1.95E+05 4.30E+05 1.30E+05 2.26E+05 1.52E+05 1.53E+05 5.37E+04 5.19E+04 1.37E+05 1.63E+05 6.07E+04 1.04E+05 1.15E+05 1.23E+05 1.43E+05 1.23E+05 1.33E+05 1.04E+05 1.43E+05 1.57E+05 1.44E+05 2.66E+05 1.78E+05 3.68E+05 1.42E+05 3.55E+05 1.11E+05 1.13E+05 1.14E+05 1.80E+05 1.23E+05 Pyrogallol 2.89E+04 5.71E+04 4.30E+04 4.13E+04 3.51E+04 3.08E+04 2.65E+04 4.80E+04 4.32E+04 1.74E+04 1.30E+04 3.42E+04 2.07E+04 1.31E+04 1.36E+04 2.98E+04 2.47E+04 2.79E+04 1.43E+04 1.21E+04 1.62E+04 1.49E+04 5.45E+04 3.38E+04 8.78E+03 4.73E+04 7.81E+04 4.08E+04 6.97E+04 2.23E+04 1.79E+04 1.06E+04 1.34E+04 9.27E+03 1.36E+04 4.22E+04 1.12E+04 3.96E+04 8.70E+03 3.57E+04 6.62E+04 4.59E+04 4.50E+04 6.50E+04 4.80E+04 .alpha.-Aminoadipic acid 2.36E+05 2.47E+05 2.16E+05 1.92E+05 2.49E+05 9.48E+04 1.01E+05 1.48E+05 1.41E+05 9.38E+04 6.36E+04 6.33E+04 9.12E+04 8.88E+04 8.50E+04 7.87E+05 3.00E+05 2.72E+05 2.18E+05 2.95E+05 5.02E+04 5.10E+04 1.64E+05 1.42E+05 6.57E+04 1.97E+05 1.73E+05 1.76E+05 1.93E+05 1.41E+05 2.01E+05 1.71E+05 1.93E+05 2.08E+05 1.71E+05 1.61E+05 7.62E+04 1.81E+05 6.79E+04 1.40E+05 1.53E+05 1.28E+05 1.88E+05 2.59E+05 1.44E+05 3-Phenylpropanoic acid 6.66E+04 5.59E+04 6.83E+04 6.80E+04 7.04E+04 1.41E+02 4.11E+02 3.76E+02 4.81E+02 4.40E+02 1.20E+02 2.30E+02 1.30E+02 1.44E+02 1.38E+02 1.85E+05 7.07E+04 5.70E+04 6.07E+04 7.72E+04 1.07E+02 1.29E+02 1.35E+02 1.27E+02 1.44E+02 6.71E+01 7.78E+01 8.47E+01 1.79E+02 9.61E+01 5.63E+04 5.76E+04 6.29E+04 4.12E+04 4.12E+04 1.91E+02 8.95E+01 1.70E+02 1.50E+02 1.32E+02 9.10E+01 7.84E+01 4.29E+02 1.15E+02 1.08E+02 GUDCA 6.42E+04 5.76E+04 5.67E+04 6.08E+04 5.41E+04 2.73E+04 3.92E+04 5.06E+04 4.54E+04 3.91E+04 3.87E+04 4.25E+04 5.92E+04 6.45E+04 5.44E+04 1.08E+05 4.49E+04 5.66E+04 4.72E+04 6.81E+04 4.56E+03 8.90E+03 3.72E+04 4.15E+04 5.76E+03 1.94E+04 2.45E+04 2.86E+04 3.12E+04 3.21E+04 6.07E+04 6.37E+04 6.01E+04 5.87E+04 5.08E+04 6.20E+04 3.18E+04 6.29E+04 1.87E+04 4.74E+04 2.61E+04 2.63E+04 2.70E+04 3.98E+04 2.89E+04 DL-Lysine 2.06E+06 1.89E+06 2.01E+06 2.18E+06 1.92E+06 6.45E+05 9.06E+05 1.21E+06 1.28E+06 8.16E+05 5.71E+05 6.74E+05 9.30E+05 8.51E+05 8.16E+05 6.04E+06 2.33E+06 2.36E+06 1.82E+06 2.50E+06 2.70E+05 3.09E+05 1.17E+06 1.18E+06 3.25E+05 1.09E+06 1.15E+06 1.09E+06 1.23E+06 9.20E+05 1.81E+06 1.59E+06 1.95E+06 1.77E+06 1.56E+06 1.30E+06 4.76E+05 1.44E+06 3.79E+05 9.79E+05 1.13E+06 1.13E+06 8.75E+05 1.96E+06 1.09E+06 Acetylhistamine 1.63E+03 1.15E+03 9.60E+02 1.31E+03 1.87E+03 1.13E+04 1.89E+04 1.31E+04 1.17E+04 1.53E+04 7.38E+03 6.72E+03 6.48E+03 6.04E+03 9.05E+03 2.45E+03 4.81E+02 6.35E+02 5.72E+02 6.97E+02 5.13E+03 5.16E+03 8.99E+03 1.80E+04 4.49E+03 5.54E+03 5.33E+03 6.89E+03 6.78E+03 2.34E+03 6.74E+02 2.92E+02 3.62E+02 2.73E+02 4.31E+02 6.88E+03 1.22E+04 5.80E+04 1.70E+04 6.38E+03 4.39E+03 8.15E+03 8.37E+03 1.52E+04 8.18E+03 DL-Carnitine 7.52E+05 4.61E+05 7.36E+05 3.00E+05 6.56E+05 4.60E+05 2.21E+05 4.61E+05 3.55E+05 3.10E+05 2.45E+05 1.83E+05 2.06E+05 2.36E+05 2.33E+05 2.24E+06 8.68E+05 5.58E+05 6.85E+05 5.22E+05 2.83E+05 2.53E+05 3.43E+05 3.00E+05 3.44E+05 3.30E+05 2.96E+05 3.42E+05 3.67E+05 2.91E+05 3.74E+05 1.77E+05 4.63E+05 3.97E+05 6.14E+05 4.02E+05 2.15E+05 4.64E+05 5.60E+05 4.03E+05 3.03E+05 2.89E+05 3.43E+05 4.13E+05 2.69E+05 asn-lys 1.37E+04 3.81E+04 2.16E+04 5.01E+04 4.76E+04 5.10E+03 1.03E+04 1.72E+03 9.46E+02 6.31E+03 1.33E+04 1.40E+04 2.74E+04 7.53E+04 5.24E+04 1.84E+04 3.79E+04 3.50E+04 3.01E+04 1.24E+04 2.73E+03 3.56E+03 1.52E+04 5.23E+04 2.99E+03 1.13E+04 1.89E+04 4.13E+04 2.97E+04 1.22E+04 3.51E+04 1.07E+04 2.54E+04 4.51E+03 2.22E+04 3.76E+03 5.71E+02 1.33E+03 3.44E+04 1.18E+03 6.98E+02 8.69E+03 1.04E+04 2.59E+04 3.99E+03 Diethylamine 1.14E+05 1.09E+05 6.31E+04 8.22E+04 6.51E+04 8.55E+04 1.19E+05 3.22E+05 2.55E+05 1.20E+05 1.59E+05 9.85E+04 1.90E+05 1.33E+05 1.17E+05 2.90E+05 1.74E+05 1.18E+05 1.32E+05 1.57E+05 7.94E+04 7.54E+04 3.18E+05 1.13E+06 3.25E+05 1.07E+05 1.34E+05 1.35E+05 3.21E+05 1.01E+05 7.08E+04 5.33E+04 5.69E+04 5.67E+04 7.46E+04 4.41E+05 1.00E+05 3.26E+05 1.03E+05 2.31E+05 1.30E+05 7.03E+04 8.60E+04 1.51E+05 1.01E+05 ACPC 1.48E+05 1.64E+05 1.59E+05 1.45E+05 1.65E+05 3.15E+04 3.81E+04 5.98E+04 6.50E+04 4.43E+04 3.65E+04 3.29E+04 4.65E+04 5.37E+04 4.81E+04 5.64E+05 1.81E+05 2.10E+05 1.44E+05 1.69E+05 2.42E+04 2.15E+04 5.07E+04 5.25E+04 2.28E+04 5.14E+04 5.65E+04 4.78E+04 6.51E+04 5.05E+04 1.63E+05 1.37E+05 1.52E+05 1.72E+05 1.38E+05 6.69E+04 3.26E+04 5.99E+04 3.14E+04 6.27E+04 4.49E+04 3.80E+04 4.13E+04 7.17E+04 4.81E+04 g-Butyrobetaine 2.55E+05 2.73E+05 2.65E+05 2.94E+05 2.60E+05 5.57E+03 7.50E+03 1.13E+04 6.57E+03 6.16E+03 2.97E+03 9.00E+02 3.94E+02 5.19E+02 8.87E+02 8.00E+05 3.43E+05 3.52E+05 2.21E+05 3.33E+05 9.86E+02 1.05E+03 3.27E+03 3.78E+03 2.76E+03 8.94E+02 9.18E+02 9.65E+02 1.88E+03 4.10E+03 2.98E+05 3.26E+05 3.71E+05 3.60E+05 2.71E+05 2.07E+03 3.41E+03 4.14E+03 3.70E+03 7.63E+03 1.62E+02 2.83E+03 3.28E+03 5.21E+02 5.91E+02 2-Amino-3-(1H-imidazol-4-yl)propanal 2.46E+04 2.86E+04 2.71E+04 3.36E+04 2.99E+04 2.73E+04 3.07E+04 4.42E+04 3.92E+04 3.01E+04 8.77E+03 1.48E+04 2.25E+04 1.98E+04 1.95E+04 1.02E+05 3.23E+04 2.61E+04 1.84E+04 1.99E+04 2.64E+04 2.60E+04 3.88E+04 3.51E+04 2.67E+04 3.21E+04 3.76E+04 3.34E+04 4.44E+04 2.02E+04 1.69E+04 9.68E+03 1.89E+04 1.44E+04 1.47E+04 6.78E+04 2.64E+04 5.82E+04 2.83E+04 5.50E+04 4.78E+04 4.51E+04 3.72E+04 5.00E+04 4.44E+04 Phenazone 1.13E+04 1.71E+04 1.52E+04 1.71E+04 3.01E+04 2.91E+03 4.60E+04 1.31E+05 1.14E+05 4.66E+04 4.90E+04 1.53E+04 1.41E+05 1.15E+05 2.46E+04 3.18E+04 2.06E+04 3.12E+04 1.14E+04 2.31E+04 1.73E+03 2.72E+03 6.32E+04 1.03E+05 1.99E+03 7.12E+03 2.47E+04 1.55E+04 2.89E+04 2.65E+04 1.11E+04 1.22E+04 1.67E+04 1.76E+04 4.79E+03 1.16E+05 3.13E+04 1.01E+05 2.67E+03 6.34E+04 6.78E+03 2.17E+03 2.30E+03 8.27E+03 1.27E+04 2-(Diethylamino)ethanol 4.60E+05 4.89E+05 4.31E+05 4.04E+05 3.09E+05 2.24E+06 2.01E+06 4.47E+06 3.68E+06 2.26E+06 1.93E+06 1.19E+06 8.73E+05 3.10E+06 1.79E+06 2.56E+06 1.07E+06 6.42E+05 5.48E+05 7.32E+05 1.02E+06 8.32E+05 2.44E+06 3.87E+06 6.35E+05 2.50E+06 3.15E+06 2.32E+06 3.76E+06 2.59E+06 5.09E+05 3.33E+05 3.81E+05 3.80E+05 7.25E+05 4.86E+06 1.72E+06 4.31E+06 1.44E+06 2.86E+06 3.45E+06 1.79E+06 2.27E+06 3.15E+06 1.90E+06 Indole-3-acetaldehyde 9.70E+04 8.69E+04 1.01E+05 8.66E+04 1.07E+05 3.87E+04 4.41E+04 5.30E+04 5.47E+04 5.60E+04 8.19E+04 6.86E+04 8.21E+04 8.96E+04 1.03E+05 1.93E+05 4.47E+04 8.81E+04 8.54E+04 9.13E+04 1.82E+04 2.39E+04 6.64E+04 7.28E+04 3.33E+04 5.15E+04 6.31E+04 6.27E+04 7.86E+04 8.43E+04 6.16E+04 6.71E+04 5.86E+04 5.40E+04 7.30E+04 4.33E+04 2.59E+04 4.95E+04 2.37E+04 3.54E+04 4.86E+04 4.42E+04 4.59E+04 6.50E+04 4.51E+04 5-methylthioribose 2.47E+03 1.83E+03 1.47E+03 2.34E+03 3.19E+03 1.55E+02 3.78E+02 1.24E+03 1.32E+03 4.32E+02 5.76E+02 8.77E+02 1.48E+03 1.42E+03 1.19E+03 2.62E+04 8.11E+03 6.56E+03 2.31E+03 4.13E+03 5.37E+02 4.20E+02 3.10E+03 8.18E+02 3.40E+02 2.32E+03 1.38E+03 2.43E+03 1.26E+03 3.22E+03 1.46E+03 9.20E+02 1.31E+03 3.25E+03 3.53E+03 1.64E+03 2.64E+02 1.60E+03 2.07E+02 1.59E+03 2.24E+03 1.42E+03 4.16E+02 2.20E+03 1.27E+03 Adenine 1.07E+06 1.03E+06 8.60E+05 1.05E+06 1.00E+06 2.48E+04 1.93E+04 6.37E+04 6.34E+04 3.90E+04 9.73E+03 1.15E+04 1.45E+04 1.59E+04 1.00E+04 2.77E+06 1.00E+06 1.00E+06 7.47E+05 1.08E+06 6.64E+03 4.85E+03 2.59E+04 2.81E+04 8.45E+03 1.86E+04 2.13E+04 2.16E+04 3.52E+04 4.50E+04 7.24E+05 8.17E+05 1.21E+06 7.56E+05 7.06E+05 2.75E+04 4.26E+04 6.97E+04 4.20E+04 6.37E+04 2.33E+04 1.97E+04 1.59E+04 2.42E+04 1.90E+04 Nudifloramide 3.17E+04 3.68E+04 2.53E+04 4.85E+04 3.31E+04 1.97E+04 2.17E+04 2.34E+04 2.14E+04 1.97E+04 5.55E+03 9.19E+03 9.95E+03 1.87E+03 5.85E+03 1.17E+05 4.08E+04 5.95E+04 3.92E+04 4.75E+04 6.61E+03 8.38E+03 4.01E+04 2.83E+04 8.08E+03 3.54E+04 2.71E+04 2.12E+04 2.72E+04 2.55E+04 2.54E+04 2.56E+04 3.12E+04 2.72E+04 2.34E+04 1.39E+04 7.58E+03 1.81E+04 5.13E+03 2.28E+04 2.45E+04 2.42E+04 1.82E+04 2.98E+04 2.35E+04 DL-Glutamic acid 7.11E+06 7.33E+06 7.36E+06 6.84E+06 7.12E+06 1.71E+06 2.02E+06 3.18E+06 3.31E+06 2.22E+06 1.85E+06 1.73E+06 2.52E+06 2.54E+06 2.32E+06 2.60E+07 7.79E+06 8.89E+06 6.09E+06 7.60E+06 1.11E+06 1.15E+06 2.73E+06 2.72E+06 1.25E+06 2.57E+06 2.95E+06 2.50E+06 3.31E+06 2.44E+06 7.01E+06 6.17E+06 6.64E+06 8.06E+06 6.24E+06 3.40E+06 1.73E+06 3.42E+06 1.53E+06 3.16E+06 2.36E+06 2.07E+06 2.14E+06 3.69E+06 2.40E+06 Trimethylamine N-oxide 3.99E+04 3.95E+04 3.57E+04 3.69E+04 3.47E+04 1.54E+04 2.08E+04 2.86E+04 3.05E+04 2.09E+04 2.59E+04 2.24E+04 3.37E+04 3.65E+04 3.17E+04 8.46E+04 3.49E+04 4.06E+04 3.52E+04 3.84E+04 6.51E+03 6.87E+03 2.34E+04 2.37E+04 7.28E+03 1.46E+04 1.81E+04 1.78E+04 2.05E+04 2.06E+04 3.72E+04 3.47E+04 4.44E+04 3.40E+04 2.91E+04 4.20E+04 1.71E+04 3.69E+04 1.40E+04 2.90E+04 1.98E+04 1.74E+04 1.53E+04 2.50E+04 1.94E+04 L-Hexanoylcarnitine 1.89E+05 1.75E+05 1.79E+05 2.06E+05 1.60E+05 1.15E+05 1.14E+05 1.84E+05 1.76E+05 1.17E+05 9.91E+04 1.09E+05 1.59E+05 1.44E+05 1.33E+05 4.44E+05 1.52E+05 2.10E+05 1.44E+05 1.70E+05 5.59E+04 6.06E+04 1.97E+05 1.92E+05 5.97E+04 1.54E+05 1.74E+05 1.61E+05 1.65E+05 1.76E+05 1.48E+05 1.43E+05 1.81E+05 1.28E+05 1.06E+05 1.86E+05 1.05E+05 2.47E+05 8.70E+04 1.85E+05 1.51E+05 1.45E+05 1.23E+05 2.68E+05 1.49E+05 L-(+)-Aspartic acid 1.96E+06 1.53E+06 2.07E+06 2.09E+06 1.55E+06 3.16E+05 3.60E+05 5.65E+05 6.83E+05 3.89E+05 2.58E+05 3.20E+05 3.08E+05 3.38E+05 2.83E+05 8.45E+06 2.45E+06 2.27E+06 1.90E+06 2.19E+06 2.36E+05 2.68E+05 7.48E+05 5.86E+05 3.14E+05 8.49E+05 7.94E+05 6.24E+05 9.07E+05 7.19E+05 2.00E+06 1.78E+06 2.03E+06 2.22E+06 2.20E+06 6.42E+05 2.89E+05 7.17E+05 3.79E+05 5.04E+05 5.48E+05 4.70E+05 4.99E+05 1.07E+06 5.59E+05 methionine S-oxide 5.50E+03 1.03E+04 1.98E+04 6.94E+03 1.81E+04 2.75E+04 3.60E+04 3.59E+04 4.25E+04 3.32E+04 3.21E+04 3.12E+04 4.02E+04 3.81E+04 3.63E+04 8.01E+04 1.63E+04 9.84E+02 1.46E+04 1.36E+03 1.57E+04 1.59E+04 5.79E+04 4.96E+04 1.32E+04 2.73E+04 3.34E+04 2.79E+04 3.53E+04 2.40E+04 1.34E+04 4.07E+03 9.04E+02 9.56E+03 2.66E+04 4.56E+04 2.55E+04 6.47E+04 2.67E+04 3.35E+04 4.34E+04 5.21E+04 4.21E+04 7.19E+04 3.75E+04 Cytosine 4.18E+04 4.16E+04 4.13E+04 4.58E+04 4.73E+04 6.11E+04 8.08E+04 8.59E+04 9.63E+04 8.78E+04 4.84E+04 4.73E+04 6.42E+04 5.63E+04 7.12E+04 1.31E+05 5.10E+04 5.48E+04 4.79E+04 5.47E+04 3.50E+04 2.87E+04 1.15E+05 8.62E+04 3.41E+04 9.35E+04 8.75E+04 9.37E+04 9.37E+04 5.49E+04 5.56E+04 4.99E+04 5.08E+04 4.85E+04 3.91E+04 7.38E+04 3.32E+04 1.03E+05 2.53E+04 5.67E+04 9.18E+04 1.15E+05 1.11E+05 2.32E+05 1.21E+05 1D-myo-Inositol 1,2-cyclic phosphate 1.31E+05 1.56E+05 1.42E+05 1.38E+05 1.12E+05 3.72E+04 2.59E+04 6.58E+04 4.23E+04 2.00E+04 1.45E+04 4.71E+04 2.61E+04 1.82E+04 1.97E+04 3.34E+05 9.55E+04 8.82E+04 8.43E+04 8.97E+04 1.99E+04 2.06E+04 7.34E+04 4.46E+04 1.30E+04 4.85E+04 8.88E+04 5.21E+04 8.59E+04 2.97E+04 8.29E+04 4.38E+04 7.61E+04 7.82E+04 7.08E+04 6.11E+04 1.60E+04 6.33E+04 1.49E+04 5.28E+04 9.26E+04 6.91E+04 5.51E+04 9.42E+04 6.08E+04 1-Octadecyl (2Z)-2-butenedioate 1.42E+04 1.20E+04 2.56E+04 1.20E+04 1.38E+04 2.00E+04 1.95E+04 2.55E+04 2.27E+04 1.70E+04 1.90E+04 1.39E+04 2.13E+04 2.80E+04 2.26E+04 4.14E+04 1.23E+04 1.19E+04 1.14E+04 1.05E+04 1.12E+04 9.74E+03 2.00E+04 1.43E+04 1.03E+04 1.10E+04 1.19E+04 1.57E+04 1.87E+04 1.28E+04 1.14E+04 1.24E+04 1.12E+04 1.21E+04 1.26E+04 2.64E+04 1.38E+04 2.88E+04 1.95E+04 1.98E+04 1.72E+04 1.15E+04 1.60E+04 1.96E+04 1.32E+04 Pentahomoserine 4.22E+04 2.26E+04 3.48E+04 2.42E+04 2.47E+04 1.71E+04 2.48E+04 5.52E+03 5.63E+03 2.68E+04 6.63E+03 1.80E+04 3.09E+03 7.66E+03 1.48E+04 6.22E+04 1.84E+04 2.14E+04 3.92E+04 1.80E+04 6.11E+03 8.61E+03 3.79E+04 3.15E+03 1.17E+04 5.17E+03 8.05E+03 5.13E+03 8.63E+03 1.70E+04 2.67E+04 3.28E+04 2.28E+04 1.91E+04 1.58E+04 5.41E+03 1.70E+04 7.06E+03 1.18E+04 9.24E+03 5.83E+03 1.56E+03 1.79E+04 8.44E+03 5.46E+03 felbamate 1.18E+03 1.14E+03 7.80E+02 9.69E+02 9.00E+02 9.57E+02 7.16E+02 1.10E+03 9.52E+02 7.20E+02 2.35E+02 9.24E+02 6.35E+02 5.74E+02 4.94E+02 2.75E+03 1.30E+03 1.51E+03 1.05E+03 1.30E+03 5.19E+02 8.41E+02 3.44E+03 3.11E+03 8.03E+02 5.35E+03 4.41E+03 4.04E+03 3.91E+03 4.08E+03 1.24E+03 9.13E+02 4.31E+02 1.30E+03 9.24E+02 4.99E+03 2.28E+03 4.84E+03 1.73E+03 5.59E+03 8.24E+03 6.15E+03 5.66E+03 1.33E+04 7.81E+03 dimethylformamide 8.26E+04 6.47E+04 1.35E+05 8.27E+04 7.66E+04 7.14E+04 1.04E+05 6.43E+04 6.44E+04 8.35E+04 9.91E+04 1.31E+05 3.72E+04 1.59E+05 1.70E+05 3.14E+05 1.01E+05 9.49E+04 2.99E+04 8.07E+04 5.25E+04 6.29E+04 1.31E+05 1.28E+05 4.80E+04 2.50E+04 3.51E+04 3.23E+04 4.05E+04 6.90E+04 5.96E+04 6.94E+04 6.34E+04 7.51E+04 6.65E+04 7.53E+04 6.40E+04 1.12E+05 8.66E+04 7.15E+04 6.02E+04 5.97E+04 6.33E+04 4.19E+04 3.46E+04 CMP-Neu5Ac 9.04E+04 8.11E+04 5.98E+04 6.14E+04 4.96E+04 1.96E+04 2.22E+04 1.63E+04 1.91E+04 2.54E+04 9.21E+03 1.33E+04 1.27E+04 1.39E+04 1.68E+04 2.19E+05 8.93E+04 9.57E+04 7.30E+04 6.84E+04 1.49E+04 1.36E+04 4.34E+04 3.62E+04 1.70E+04 3.68E+04 3.90E+04 3.05E+04 4.38E+04 2.52E+04 7.24E+04 4.94E+04 5.78E+04 5.04E+04 4.72E+04 1.49E+04 8.83E+03 2.05E+04 8.23E+03 1.56E+04 3.59E+04 3.66E+04 4.26E+04 7.26E+04 4.29E+04 Dodecanedioic acid 4.55E+03 2.23E+04 7.82E+03 8.23E+03 1.07E+04 9.42E+03 9.98E+03 1.97E+04 1.33E+04 8.21E+03 9.95E+03 5.18E+03 1.04E+04 1.14E+04 9.62E+03 2.36E+04 9.21E+03 1.14E+04 1.40E+04 1.52E+04 5.45E+03 2.65E+03 9.46E+03 7.26E+03 4.26E+03 6.81E+03 8.69E+03 7.94E+03 1.10E+04 6.53E+03 9.22E+03 8.56E+03 6.90E+03 9.46E+03 1.06E+04 4.72E+04 7.83E+03 1.57E+04 1.09E+04 1.35E+04 6.11E+03 5.04E+03 7.03E+03 9.68E+03 7.63E+03 Spermic acid 1.92E+05 2.07E+05 2.14E+05 2.05E+05 1.47E+05 7.36E+02 7.24E+02 2.02E+03 1.88E+03 1.18E+03 1.65E+02 1.67E+02 2.12E+02 2.28E+02 2.85E+02 6.53E+05 1.99E+05 1.76E+05 1.78E+05 2.06E+05 2.33E+02 1.39E+02 1.06E+03 1.21E+03 2.44E+02 2.50E+02 2.57E+02 8.93E+01 2.39E+02 3.55E+02 1.84E+05 1.76E+05 2.21E+05 2.04E+05 1.83E+05 3.32E+03 2.01E+03 4.61E+03 1.79E+03 4.27E+03 3.93E+02 3.05E+02 3.12E+02 4.76E+02 2.02E+02 2-Acetamidohexanedioic acid 4.92E+04 5.39E+04 5.13E+04 5.61E+04 4.48E+04 3.26E+04 4.39E+04 4.71E+04 4.75E+04 2.94E+04 1.72E+04 2.24E+04 2.68E+04 3.29E+04 3.01E+04 1.54E+05 6.27E+04 5.92E+04 5.03E+04 6.16E+04 2.97E+04 3.48E+04 9.17E+04 7.14E+04 3.34E+04 6.75E+04 7.87E+04 7.90E+04 9.24E+04 6.58E+04 4.44E+04 5.02E+04 5.07E+04 4.86E+04 4.45E+04 1.08E+05 4.51E+04 8.37E+04 3.24E+04 8.68E+04 8.45E+04 5.59E+04 6.35E+04 8.72E+04 7.12E+04 glu-thr 1.00E+04 1.04E+04 1.12E+04 1.08E+04 1.19E+04 5.35E+03 7.12E+03 9.35E+03 1.11E+04 6.60E+03 9.76E+03 5.24E+03 8.20E+03 7.41E+03 9.09E+03 2.67E+04 6.85E+03 9.67E+03 7.36E+03 1.03E+04 3.57E+03 3.56E+03 7.96E+03 6.64E+03 1.76E+03 5.55E+03 5.33E+03 6.01E+03 7.49E+03 5.10E+03 7.37E+03 5.58E+03 6.65E+03 3.72E+03 4.65E+03 7.48E+03 2.94E+03 7.27E+03 2.92E+03 5.63E+03 5.82E+03 6.08E+03 4.78E+03 9.50E+03 5.16E+03 1-Oleoyl-rac-glycerol 1.47E+04 8.36E+03 5.30E+04 1.71E+04 1.72E+04 2.15E+04 1.59E+04 2.23E+04 2.22E+04 2.47E+04 1.83E+04 1.60E+04 2.13E+04 4.48E+04 2.19E+04 6.89E+04 2.08E+04 2.17E+04 1.48E+04 1.57E+04 9.46E+03 8.47E+03 1.47E+04 1.39E+04 6.73E+03 8.27E+03 1.02E+04 2.55E+04 1.56E+04 1.34E+04 1.49E+04 1.47E+04 1.57E+04 1.99E+04 2.24E+04 2.96E+04 8.10E+03 2.32E+04 2.04E+04 2.00E+04 2.07E+04 1.06E+04 1.63E+04 2.44E+04 1.10E+04 DL-Citrulline 6.73E+05 7.46E+05 5.99E+05 1.16E+06 1.01E+06 4.01E+05 4.84E+05 7.07E+05 6.14E+05 4.66E+05 4.39E+05 4.28E+05 6.00E+05 6.06E+05 5.34E+05 2.61E+06 1.02E+06 1.28E+06 8.46E+05 1.17E+06 1.49E+05 1.55E+05 5.39E+05 5.73E+05 1.56E+05 4.20E+05 4.70E+05 4.20E+05 4.92E+05 4.22E+05 1.09E+06 9.67E+05 1.17E+06 1.10E+06 1.02E+06 7.27E+05 3.25E+05 7.71E+05 2.64E+05 5.48E+05 4.84E+05 4.98E+05 4.34E+05 7.52E+05 4.93E+05 MFCD05863969 4.21E+04 2.97E+04 1.10E+05 4.51E+04 5.11E+04 6.38E+04 5.69E+04 7.09E+04 8.16E+04 7.01E+04 6.17E+04 4.63E+04 5.96E+04 1.33E+05 7.37E+04 1.75E+05 4.93E+04 5.28E+04 3.77E+04 4.34E+04 2.76E+04 2.99E+04 5.62E+04 5.55E+04 3.73E+04 2.63E+04 3.54E+04 7.06E+04 5.38E+04 4.06E+04 4.74E+04 3.62E+04 4.24E+04 4.98E+04 5.04E+04 1.04E+05 4.81E+04 3.47E+03 6.60E+04 5.99E+04 5.54E+04 3.47E+04 4.40E+04 7.26E+04 3.41E+04 D-(-)-3-Phosphoglyceric acid 3.38E+05 2.89E+05 2.51E+05 1.57E+05 2.23E+05 5.03E+04 2.62E+04 5.33E+04 4.34E+04 2.59E+04 1.80E+04 3.31E+04 1.44E+04 1.41E+04 1.23E+04 7.37E+05 3.52E+05 2.99E+05 2.02E+05 2.28E+05 1.09E+04 9.79E+03 5.09E+04 4.80E+04 7.40E+03 1.59E+04 4.92E+04 1.98E+04 2.79E+04 2.82E+04 1.85E+05 1.78E+05 2.18E+05 3.16E+05 2.73E+05 4.58E+04 1.78E+04 6.69E+04 1.28E+04 5.16E+04 2.86E+04 5.25E+04 2.64E+04 2.52E+04 1.99E+04 Methylol Dimethylhydantoin 1.34E+05 2.49E+05 1.22E+05 2.54E+05 2.35E+05 7.76E+04 9.06E+04 1.33E+05 1.17E+05 8.98E+04 7.95E+04 7.96E+04 1.07E+05 1.12E+05 1.02E+05 6.34E+05 2.42E+05 3.36E+05 2.23E+05 3.26E+05 2.74E+04 2.84E+04 9.89E+04 1.10E+05 2.86E+04 7.86E+04 8.82E+04 8.06E+04 9.23E+04 7.63E+04 3.21E+05 2.81E+05 3.58E+05 3.42E+05 3.24E+05 1.29E+05 6.05E+04 1.41E+05 4.82E+04 1.02E+05 9.25E+04 9.29E+04 7.97E+04 1.42E+05 9.03E+04 3-Hydroxy-5, 8-tetradecadiencarnitine 6.15E+03 5.15E+03 5.81E+03 6.24E+03 7.84E+03 4.79E+03 5.24E+03 5.63E+03 6.53E+03 4.28E+03 2.73E+03 4.39E+03 5.18E+03 3.68E+03 5.04E+03 9.75E+03 4.95E+03 8.01E+03 5.91E+03 7.23E+03 2.31E+03 2.81E+03 9.59E+03 7.03E+03 2.18E+03 1.19E+04 1.21E+04 8.95E+03 1.38E+04 9.22E+03 4.58E+03 2.81E+03 2.91E+03 1.80E+03 1.98E+03 5.67E+03 2.29E+03 8.14E+03 2.20E+03 6.09E+03 8.59E+03 7.48E+03 9.16E+03 2.68E+04 1.16E+04 DL-Homocysteine 2.30E+03 2.87E+03 9.02E+02 1.82E+03 3.10E+03 7.32E+02 2.47E+03 3.30E+03 2.41E+03 1.95E+03 5.43E+02 1.44E+03 7.34E+02 4.46E+02 3.59E+02 8.36E+03 2.34E+03 2.32E+03 1.03E+03 1.90E+03 3.71E+02 3.76E+02 1.90E+03 1.62E+03 1.68E+02 2.33E+03 1.86E+03 1.14E+03 7.72E+02 8.73E+02 1.35E+03 9.32E+02 1.05E+03 1.01E+03 1.21E+03 2.63E+03 4.38E+02 2.61E+03 4.42E+02 1.79E+03 3.60E+03 3.81E+03 1.41E+03 1.61E+03 1.88E+03 Lyso-PAF C-18 1.68E+02 1.99E+02 2.06E+03 1.29E+03 1.59E+03 4.16E+03 1.35E+04 1.10E+04 1.40E+04 8.38E+03 6.51E+03 1.60E+04 1.27E+04 4.89E+04 9.73E+03 6.40E+03 2.16E+03 3.73E+03 1.10E+03 2.39E+03 4.47E+03 4.17E+03 1.87E+04 6.88E+03 2.65E+03 7.38E+03 5.87E+03 6.18E+04 1.10E+04 9.85E+02 9.70E+02 1.27E+03 1.41E+03 2.31E+02 1.29E+03 1.03E+04 2.31E+03 7.33E+03 1.54E+03 2.99E+03 2.87E+04 3.62E+03 3.88E+03 1.33E+05 1.65E+04 Xanthosine 5.69E+04 6.08E+04 5.27E+04 5.26E+04 5.48E+04 3.30E+04 4.27E+04 6.32E+04 5.69E+04 4.38E+04 5.19E+04 4.51E+04 6.60E+04 7.00E+04 5.97E+04 1.20E+05 4.83E+04 5.14E+04 4.43E+04 5.08E+04 1.77E+04 1.77E+04 5.87E+04 5.94E+04 1.99E+04 3.32E+04 4.37E+04 3.62E+04 4.99E+04 4.16E+04 4.44E+04 4.57E+04 5.18E+04 4.84E+04 3.87E+04 7.52E+04 3.79E+04 8.25E+04 2.67E+04 5.49E+04 4.41E+04 3.56E+04 3.99E+04 6.09E+04 4.26E+04 O-succinylcarnitine 6.98E+04 7.60E+04 7.84E+04 6.55E+04 6.68E+04 8.43E+04 7.47E+04 1.09E+05 9.99E+04 7.42E+04 4.31E+04 4.17E+04 5.01E+04 5.04E+04 4.79E+04 1.78E+05 6.42E+04 6.23E+04 5.27E+04 7.09E+04 1.74E+04 2.35E+04 8.99E+04 8.65E+04 2.44E+04 4.05E+04 4.37E+04 4.86E+04 6.81E+04 6.01E+04 5.81E+04 4.74E+04 5.86E+04 5.69E+04 5.19E+04 8.69E+04 4.06E+04 9.13E+04 4.30E+04 8.53E+04 4.78E+04 4.20E+04 4.04E+04 5.37E+04 4.29E+04 DL-Ornithine 9.50E+05 9.04E+05 8.18E+05 9.08E+05 8.38E+05 2.97E+05 5.23E+05 6.90E+05 7.59E+05 4.64E+05 3.67E+05 4.01E+05 6.20E+05 5.83E+05 5.40E+05 1.86E+06 7.89E+05 8.78E+05 7.46E+05 9.14E+05 1.15E+05 1.46E+05 7.23E+05 6.83E+05 1.47E+05 5.44E+05 6.02E+05 5.66E+05 6.50E+05 4.97E+05 8.42E+05 8.09E+05 9.69E+05 7.51E+05 6.14E+05 7.77E+05 2.72E+05 7.91E+05 1.86E+05 5.65E+05 5.88E+05 5.10E+05 4.41E+05 1.06E+06 6.16E+05 Homoanserine 1.36E+05 1.37E+05 1.43E+05 1.43E+05 1.26E+05 1.15E+03 1.02E+03 4.10E+03 3.98E+03 2.00E+03 9.50E+02 2.23E+03 1.74E+03 1.47E+03 1.00E+03 4.52E+05 1.43E+05 1.12E+05 8.45E+04 9.80E+04 1.63E+02 3.43E+02 1.93E+03 2.18E+03 3.37E+02 5.54E+02 3.59E+03 6.37E+02 1.10E+03 1.11E+03 1.04E+05 7.79E+04 9.87E+04 1.18E+05 8.59E+04 4.86E+03 2.21E+03 6.49E+03 1.50E+03 6.24E+03 1.23E+03 1.72E+03 7.60E+02 9.64E+02 8.05E+02 glyceraldehyde 3-phosphate 2.01E+03 8.94E+03 1.39E+03 1.16E+04 2.56E+04 2.58E+03 2.40E+03 3.64E+04 3.16E+04 1.25E+03 8.80E+02 1.74E+03 1.53E+04 3.22E+03 2.31E+03 7.73E+03 2.27E+04 4.25E+04 5.58E+02 1.99E+04 2.50E+03 1.71E+03 2.07E+03 2.19E+03 1.56E+03 3.54E+04 4.38E+04 3.15E+04 4.42E+04 1.43E+03 9.12E+02 1.24E+03 1.61E+04 3.94E+04 7.98E+02 2.07E+04 2.95E+02 6.83E+03 1.09E+03 9.16E+03 1.24E+04 7.39E+02 6.95E+02 5.15E+04 2.66E+04 Fructose 1-phosphate 2.22E+05 2.83E+05 3.01E+05 2.64E+05 1.88E+05 1.15E+05 9.27E+04 1.76E+05 1.63E+05 6.91E+04 4.15E+04 1.49E+05 8.17E+04 5.34E+04 4.43E+04 5.41E+05 2.47E+05 2.51E+05 1.31E+05 1.42E+05 6.72E+04 6.80E+04 2.21E+05 1.39E+05 4.30E+04 1.52E+05 2.66E+05 1.53E+05 2.58E+05 1.00E+05 1.25E+05 1.28E+05 1.55E+05 1.94E+05 1.55E+05 2.14E+05 6.63E+04 1.96E+05 5.01E+04 1.90E+05 2.54E+05 2.31E+05 1.71E+05 2.85E+05 1.83E+05 Nicotinamide 2.43E+06 3.74E+06 2.27E+06 2.10E+06 2.62E+06 5.67E+05 4.63E+05 7.56E+05 8.05E+05 5.75E+05 3.03E+05 3.67E+05 4.26E+05 4.06E+05 4.08E+05 1.06E+07 2.56E+06 2.93E+06 3.03E+06 3.21E+06 4.40E+05 3.94E+05 1.20E+06 7.79E+05 3.74E+05 9.96E+05 1.31E+06 9.45E+05 1.53E+06 1.10E+06 2.71E+06 2.03E+06 3.92E+06 2.77E+06 2.40E+06 8.12E+05 5.49E+05 1.22E+06 3.53E+05 9.54E+05 8.26E+05 9.51E+05 9.47E+05 1.86E+06 9.92E+05 C4-Carnitine 6.93E+05 6.50E+05 6.80E+05 6.68E+05 5.74E+05 4.41E+05 4.95E+05 7.38E+05 7.04E+05 5.13E+05 4.80E+05 4.33E+05 6.42E+05 6.27E+05 5.92E+05 1.76E+06 6.57E+05 7.90E+05 5.32E+05 6.82E+05 5.96E+05 2.45E+05 5.39E+05 6.08E+05 4.79E+05 3.65E+05 4.20E+05 4.22E+05 4.81E+05 4.40E+05 5.45E+05 4.44E+05 5.74E+05 4.86E+05 4.28E+05 7.37E+05 3.75E+05 8.03E+05 3.35E+05 5.87E+05 4.17E+05 4.09E+05 3.88E+05 6.81E+05 4.06E+05 Spaglumic acid 8.92E+05 9.01E+05 1.17E+06 1.10E+06 9.64E+05 1.45E+04 7.19E+03 2.37E+04 1.50E+04 8.57E+03 1.10E+03 4.21E+03 2.32E+03 3.53E+03 1.83E+03 3.45E+06 1.04E+06 8.10E+05 8.51E+05 9.55E+05 1.41E+03 1.57E+03 3.80E+03 2.08E+04 2.70E+03 4.74E+03 1.09E+04 5.22E+03 5.77E+03 2.94E+03 7.37E+05 7.46E+05 8.23E+05 8.29E+05 7.07E+05 1.10E+04 1.04E+04 1.48E+04 8.81E+03 1.45E+04 2.68E+03 2.73E+03 2.73E+03 4.27E+03 2.33E+03 lys-leu 1.90E+05 2.91E+05 2.40E+05 2.57E+05 1.82E+05 2.42E+04 3.41E+04 4.34E+04 3.95E+04 4.05E+04 1.10E+04 1.91E+04 1.70E+04 1.70E+04 1.82E+04 1.08E+06 2.33E+05 1.82E+05 2.08E+05 2.05E+05 5.74E+03 7.06E+03 3.95E+04 3.41E+04 7.56E+03 3.62E+04 3.64E+04 3.51E+04 4.12E+04 3.10E+04 1.53E+05 2.06E+05 1.72E+05 1.81E+05 1.60E+05 2.65E+04 1.43E+04 3.84E+04 6.74E+03 2.77E+04 3.42E+04 3.14E+04 3.41E+04 6.25E+04 3.77E+04 Platelet-activating factor 7.77E+04 3.62E+04 1.42E+05 9.54E+04 8.36E+04 1.42E+05 2.93E+05 2.35E+05 2.54E+05 3.99E+05 1.74E+05 2.63E+05 3.81E+05 7.40E+05 1.99E+05 3.24E+05 1.03E+05 1.07E+05 8.81E+04 7.30E+04 5.85E+04 6.66E+04 1.86E+05 1.16E+05 6.76E+04 1.45E+05 1.27E+05 3.96E+05 2.02E+05 5.33E+04 6.64E+04 5.62E+04 5.80E+04 5.08E+04 6.37E+04 3.74E+05 8.07E+04 1.59E+05 8.20E+04 1.22E+05 2.17E+05 5.29E+04 4.25E+04 3.71E+05 1.33E+05 Octyl gallate 4.10E+04 3.88E+04 2.70E+04 3.53E+04 3.31E+04 4.90E+04 6.23E+04 8.09E+04 6.96E+04 5.30E+04 4.97E+04 3.48E+04 6.27E+04 6.84E+04 4.13E+04 1.19E+05 4.09E+04 3.98E+04 2.74E+04 3.65E+04 1.38E+04 2.37E+04 5.09E+04 5.21E+04 2.51E+04 2.88E+04 4.72E+03 3.23E+04 5.12E+04 3.99E+04 3.05E+04 2.89E+04 3.45E+04 3.51E+04 2.81E+04 7.84E+04 2.50E+04 8.65E+04 5.28E+04 5.33E+04 3.42E+04 3.01E+04 3.94E+04 5.30E+04 3.96E+04 13Z,16Z-docosadienoic acid 1.15E+04 7.92E+03 2.95E+04 1.04E+04 1.12E+04 1.72E+04 1.33E+04 1.83E+04 1.49E+04 1.34E+04 1.57E+04 1.24E+04 1.60E+04 2.66E+04 2.02E+04 4.07E+04 9.92E+03 9.73E+03 9.10E+03 1.05E+04 6.89E+03 6.59E+03 1.41E+04 1.36E+04 8.19E+03 6.49E+03 9.05E+03 1.36E+04 1.48E+04 1.35E+04 1.14E+04 8.94E+03 9.73E+03 9.35E+03 1.21E+04 2.10E+04 9.27E+03 2.10E+04 1.51E+04 1.51E+04 1.28E+04 9.44E+03 1.46E+04 1.38E+04 1.01E+04 Adenylthiomethylpentose 2.91E+05 1.77E+05 1.86E+05 1.52E+05 1.09E+05 2.20E+05 1.07E+05 4.54E+04 3.84E+04 1.50E+05 3.35E+04 7.07E+04 1.33E+04 2.53E+04 5.34E+04 4.10E+05 1.02E+05 9.02E+04 1.75E+05 9.06E+04 6.72E+04 9.32E+04 1.63E+05 2.10E+05 1.24E+05 3.27E+04 3.68E+04 1.76E+04 4.04E+04 1.01E+05 1.12E+05 1.24E+05 1.18E+05 9.89E+04 1.27E+05 4.56E+04 1.25E+05 8.15E+04 9.87E+04 5.72E+04 3.27E+04 1.42E+05 1.39E+05 3.23E+04 2.80E+04 GDP-alpha-D-mannose 5.34E+04 4.14E+04 5.03E+04 4.56E+04 5.12E+04 1.26E+03 1.11E+03 1.51E+03 1.27E+03 5.95E+03 1.50E+03 2.92E+03 4.63E+03 3.62E+03 5.47E+03 1.58E+05 4.66E+04 5.73E+04 4.07E+04 3.86E+04 9.94E+02 9.67E+02 5.34E+03 7.55E+03 3.60E+03 5.28E+03 6.60E+03 6.31E+03 9.95E+03 8.73E+03 2.08E+04 3.53E+04 4.20E+04 3.62E+04 2.86E+04 2.67E+03 1.66E+03 6.54E+03 1.69E+03 3.46E+03 4.44E+03 5.20E+03 4.69E+03 6.66E+03 5.24E+03 cuscohygrine 6.91E+03 1.31E+04 2.91E+03 1.27E+04 1.06E+04 4.38E+05 1.45E+06 2.02E+06 5.22E+05 2.00E+06 8.25E+03 4.97E+03 6.09E+03 5.04E+03 7.96E+03 8.76E+04 8.63E+04 2.64E+04 2.86E+04 1.17E+04 1.38E+06 9.83E+05 1.92E+06 1.95E+06 3.15E+05 1.23E+03 2.40E+03 3.01E+03 7.81E+04 7.18E+03 1.69E+04 3.18E+03 1.61E+04 1.64E+04 3.09E+03 4.93E+06 8.00E+05 5.68E+06 2.04E+06 4.87E+05 3.61E+03 2.31E+03 6.26E+03 4.32E+03 1.83E+03 Biacetyl 4.46E+05 9.22E+05 7.97E+05 1.05E+06 1.00E+06 7.00E+04 5.20E+04 1.39E+05 1.39E+05 8.10E+04 3.11E+05 3.72E+04 1.22E+05 2.38E+05 2.29E+05 7.52E+06 8.42E+05 9.82E+05 6.72E+05 1.07E+06 1.05E+05 2.38E+04 4.51E+04 4.85E+04 3.18E+04 3.03E+04 3.76E+04 3.29E+04 8.10E+04 5.03E+04 1.06E+06 6.22E+05 8.60E+05 1.41E+06 1.39E+06 9.91E+04 9.36E+04 1.64E+05 1.02E+05 1.55E+05 3.79E+04 2.74E+04 1.11E+05 4.22E+04 4.83E+04 gamma-Aminobutyric acid 4.46E+05 9.22E+05 7.97E+05 1.05E+06 1.00E+06 7.00E+04 5.20E+04 1.39E+05 1.39E+05 8.10E+04 3.11E+05 3.72E+04 1.22E+05 2.38E+05 2.29E+05 7.52E+06 8.42E+05 9.82E+05 6.72E+05 1.07E+06 1.05E+05 2.38E+04 4.51E+04 4.85E+04 3.18E+04 3.03E+04 3.76E+04 3.29E+04 8.10E+04 5.03E+04 1.06E+06 6.22E+05 8.60E+05 1.41E+06 1.39E+06 9.91E+04 8.98E+04 1.64E+05 1.02E+05 1.55E+05 3.79E+04 2.74E+04 1.11E+05 4.22E+04 4.83E+04 N6,N6,N6-Trimethyl-L-lysine 2.11E+06 2.03E+06 1.94E+06 2.10E+06 2.01E+06 5.58E+05 7.74E+05 1.03E+06 9.59E+05 7.13E+05 5.98E+05 7.06E+05 1.18E+06 9.13E+05 8.70E+05 5.90E+06 1.79E+06 2.08E+06 1.73E+06 1.97E+06 1.66E+05 1.94E+05 9.58E+05 9.81E+05 2.08E+05 6.44E+05 5.89E+05 6.94E+05 7.86E+05 5.22E+05 1.66E+06 1.73E+06 2.05E+06 2.01E+06 1.64E+06 1.13E+06 5.76E+05 1.34E+06 3.36E+05 9.57E+05 5.21E+05 7.29E+05 6.66E+05 1.19E+06 5.55E+05 2-Isopropyl-3-methoxypyrazine 1.32E+04 2.05E+03 6.95E+03 3.93E+03 5.20E+02 9.20E+03 4.45E+03 4.49E+02 3.78E+02 5.10E+03 7.30E+03 1.07E+04 1.70E+02 9.03E+03 1.03E+04 2.29E+04 8.53E+02 2.03E+03 2.09E+03 6.50E+02 3.16E+03 4.76E+03 1.19E+04 6.61E+03 4.04E+03 2.14E+02 2.91E+02 2.29E+02 3.52E+02 7.56E+02 2.47E+03 2.36E+03 3.14E+02 6.82E+02 2.55E+03 4.39E+02 2.53E+03 6.05E+02 6.06E+03 6.28E+02 3.20E+02 4.25E+03 9.37E+03 2.61E+02 1.98E+02 Indoleacrylic acid 2.02E+05 1.83E+05 1.93E+05 1.91E+05 1.80E+05 6.43E+05 6.13E+05 7.31E+05 6.79E+05 6.04E+05 5.66E+05 5.60E+05 7.26E+05 7.14E+05 7.28E+05 6.21E+05 1.71E+05 2.29E+05 1.57E+05 1.93E+05 5.53E+05 5.36E+05 5.94E+05 6.14E+05 5.98E+05 5.32E+05 5.65E+05 5.62E+05 6.51E+05 4.37E+05 1.82E+05 1.34E+05 1.89E+05 1.57E+05 1.73E+05 7.71E+05 4.19E+05 8.12E+05 5.28E+05 5.55E+05 5.74E+05 5.25E+05 5.80E+05 8.80E+05 5.08E+05 4-Oxo-O-phosphonohomoserine 3.24E+05 3.59E+05 7.60E+05 3.52E+05 3.30E+05 2.15E+03 1.91E+03 6.77E+03 6.77E+03 2.70E+03 1.35E+03 9.14E+02 1.58E+03 9.64E+02 1.24E+03 1.38E+06 3.80E+05 4.23E+05 1.72E+05 5.81E+03 1.07E+03 7.21E+02 2.90E+03 3.19E+03 1.63E+03 2.84E+03 1.60E+03 1.86E+03 1.81E+03 8.57E+02 3.09E+05 2.70E+05 3.29E+05 3.60E+05 1.51E+03 4.85E+03 1.01E+04 1.01E+04 6.07E+03 1.70E+04 1.68E+03 1.20E+03 1.49E+03 1.51E+03 1.22E+03 Creatine 9.69E+05 6.87E+05 1.14E+06 3.56E+05 1.08E+06 1.24E+06 1.47E+05 4.80E+05 3.13E+05 2.26E+05 1.49E+05 1.82E+05 1.45E+05 1.43E+05 1.08E+05 3.78E+06 1.24E+06 7.53E+05 1.01E+06 8.71E+05 8.49E+05 5.42E+05 2.93E+05 2.28E+05 7.52E+05 1.26E+05 3.44E+05 1.27E+05 2.05E+05 1.78E+05 6.28E+05 3.29E+05 6.36E+05 7.84E+05 1.21E+06 3.68E+05 1.57E+05 4.42E+05 1.25E+06 3.99E+05 1.87E+05 3.08E+05 2.26E+05 1.99E+05 1.32E+05 GlcNAc-6-P 4.71E+04 4.24E+04 3.95E+04 4.51E+04 3.77E+04 2.45E+04 3.07E+04 3.01E+04 3.17E+04 2.10E+04 9.40E+03 1.91E+04 1.31E+04 1.33E+04 1.20E+04 1.10E+05 4.64E+04 4.36E+04 4.09E+04 4.56E+04 2.40E+04 2.58E+04 7.63E+04 4.37E+04 1.99E+04 4.17E+04 5.08E+04 5.49E+04 5.22E+04 4.03E+04 3.33E+04 3.23E+04 3.45E+04 3.17E+04 2.88E+04 7.48E+04 2.63E+04 6.68E+04 1.94E+04 5.11E+04 5.47E+04 3.60E+04 4.16E+04 5.70E+04 5.11E+04 FZ7700000 2.73E+03 6.72E+02 1.26E+04 4.90E+03 7.61E+03 1.11E+03 7.69E+02 1.17E+03 1.46E+03 9.66E+02 1.01E+03 6.90E+02 9.34E+02 3.76E+03 9.27E+02 3.42E+04 9.93E+03 1.25E+04 6.26E+03 1.39E+04 6.97E+02 8.07E+02 8.33E+02 8.13E+02 9.37E+02 5.50E+02 9.01E+02 4.51E+03 1.27E+03 6.58E+02 1.12E+04 8.68E+03 1.16E+04 1.19E+04 1.33E+04 1.42E+03 7.88E+02 1.07E+03 1.03E+03 9.06E+02 2.59E+03 6.21E+02 6.73E+02 4.22E+03 6.39E+02 propionylcarnitine 4.72E+05 2.93E+05 4.04E+05 3.46E+05 3.64E+05 1.33E+05 3.75E+04 8.77E+04 1.46E+05 5.86E+04 4.68E+03 3.06E+03 1.46E+04 1.36E+04 1.51E+04 8.37E+05 2.62E+05 1.63E+05 4.28E+05 2.58E+05 3.54E+03 5.03E+04 3.84E+04 3.52E+04 5.57E+04 5.28E+04 8.43E+03 2.55E+04 6.05E+04 3.16E+04 3.02E+05 2.81E+05 1.35E+05 2.05E+05 1.85E+05 9.13E+04 4.84E+04 6.42E+04 7.94E+04 6.28E+04 1.05E+05 7.43E+04 5.29E+04 1.20E+05 4.44E+04 Glyceryl phosphate 1.24E+05 1.36E+05 1.18E+05 1.21E+05 1.45E+05 2.27E+05 1.33E+05 2.48E+05 1.93E+05 1.52E+05 5.78E+04 1.15E+05 7.02E+04 6.97E+04 6.25E+04 3.60E+05 2.17E+05 2.06E+05 1.35E+05 1.35E+05 8.29E+04 8.22E+04 2.19E+05 2.13E+05 1.16E+05 1.38E+05 2.56E+05 2.37E+05 2.38E+05 1.28E+05 1.19E+05 1.13E+05 1.05E+05 8.75E+04 7.38E+04 2.22E+05 8.08E+04 2.85E+05 1.51E+05 2.20E+05 1.97E+05 2.88E+05 1.38E+05 2.16E+05 1.25E+05 D-Sedoheptulose 7-phosphate 2.90E+04 3.44E+04 2.45E+04 2.40E+04 2.10E+04 1.35E+04 1.01E+04 1.53E+04 1.48E+04 8.86E+03 4.71E+03 1.60E+04 9.11E+03 6.15E+03 5.89E+03 7.18E+04 3.42E+04 1.98E+04 1.68E+04 1.75E+04 1.63E+04 1.84E+04 3.98E+04 2.59E+04 1.30E+04 2.72E+04 4.60E+04 3.46E+04 5.05E+04 2.11E+04 1.31E+04 1.46E+04 1.79E+04 2.00E+04 2.30E+04 3.84E+04 1.38E+04 3.47E+04 1.08E+04 3.89E+04 5.69E+04 4.21E+04 3.85E+04 5.13E+04 3.70E+04 MFCD00036904 5.22E+05 3.52E+05 3.46E+06 1.07E+06 1.01E+06 1.10E+06 1.42E+06 1.16E+06 1.15E+06 1.25E+06 1.02E+06 1.16E+06 1.28E+06 3.75E+06 1.21E+06 3.56E+06 1.07E+06 1.04E+06 6.99E+05 9.93E+05 5.13E+05 5.37E+05 9.29E+05 7.09E+05 5.59E+05 4.00E+05 4.06E+05 2.22E+06 6.03E+05 4.55E+05 9.19E+05 9.41E+05 9.89E+05 6.73E+05 1.07E+06 1.46E+06 6.02E+05 7.46E+05 5.65E+05 5.60E+05 1.77E+06 6.51E+05 4.84E+05 1.54E+06 6.45E+05 N6-METHYLLYSINE 6.12E+05 5.91E+05 6.48E+05 7.02E+05 6.30E+05 1.06E+05 1.55E+05 2.03E+05 1.52E+05 1.31E+05 1.31E+05 1.27E+05 1.98E+05 1.98E+05 2.13E+05 1.88E+06 7.29E+05 7.18E+05 5.84E+05 7.76E+05 4.07E+04 3.96E+04 1.58E+05 1.71E+05 5.21E+04 8.42E+04 1.01E+05 1.49E+05 1.61E+05 1.50E+05 5.54E+05 5.82E+05 7.62E+05 7.05E+05 5.57E+05 1.67E+05 1.02E+05 1.82E+05 7.92E+04 1.16E+05 1.42E+05 9.53E+04 1.29E+05 1.69E+05 1.26E+05 3-hydroxyhexadecanoylcarnitine 1.65E+03 8.70E+02 8.72E+03 2.06E+03 1.76E+03 1.12E+04 1.22E+04 8.85E+03 1.04E+04 1.07E+04 4.87E+03 7.54E+03 7.00E+03 1.29E+04 9.54E+03 6.94E+03 2.90E+03 4.44E+03 3.39E+03 4.25E+03 3.69E+03 3.75E+03 1.85E+04 1.17E+04 3.49E+03 5.58E+03 6.33E+03 2.30E+04 7.82E+03 4.39E+03 2.45E+03 1.36E+03 1.68E+03 1.28E+03 1.39E+03 6.75E+03 3.47E+03 8.41E+03 2.24E+03 8.30E+03 1.92E+04 1.33E+04 1.30E+04 3.97E+04 1.62E+04 MFCD00133435 1.69E+05 8.73E+04 3.54E+05 1.60E+05 1.46E+05 2.63E+05 2.94E+05 2.37E+05 2.54E+05 4.62E+05 1.74E+05 2.65E+05 2.77E+05 9.44E+05 1.99E+05 5.18E+05 1.40E+05 1.28E+05 1.36E+05 9.45E+04 5.88E+04 7.47E+04 1.87E+05 1.45E+05 6.76E+04 1.46E+05 7.39E+04 3.96E+05 2.01E+05 5.32E+04 1.11E+05 9.66E+04 8.29E+04 5.89E+04 8.22E+04 3.74E+05 8.07E+04 1.60E+05 8.12E+04 1.22E+05 2.16E+05 7.61E+04 9.40E+04 3.73E+05 1.33E+05 Phosphoenolpyruvic acid 6.65E+04 5.68E+04 5.33E+04 5.54E+04 5.94E+04 2.22E+04 1.06E+04 3.04E+04 2.01E+04 1.00E+04 5.59E+03 1.42E+04 7.16E+03 5.58E+03 3.63E+03 2.06E+05 7.84E+04 6.80E+04 4.86E+04 4.60E+04 7.58E+03 6.22E+03 1.78E+04 1.50E+04 4.93E+03 6.31E+03 2.37E+04 7.31E+03 1.43E+04 6.64E+03 4.33E+04 3.62E+04 4.25E+04 5.70E+04 6.06E+04 2.24E+04 6.46E+03 2.44E+04 9.43E+03 2.22E+04 1.03E+04 2.23E+04 8.98E+03 1.16E+04 7.89E+03 (S,S)-2,6-diaminopimelic acid 2.45E+03 6.88E+03 9.65E+03 4.12E+03 8.76E+03 2.70E+03 3.72E+03 3.76E+03 5.77E+03 3.14E+03 2.45E+03 3.03E+03 3.76E+03 3.95E+03 3.43E+03 4.45E+04 9.49E+03 8.33E+02 6.49E+03 8.22E+02 1.57E+03 1.59E+03 4.94E+03 4.61E+03 2.07E+03 4.18E+03 4.28E+03 5.02E+03 5.06E+03 4.93E+03 5.68E+03 7.57E+02 7.66E+02 3.52E+03 7.33E+03 4.07E+03 2.79E+03 6.56E+03 2.31E+03 4.87E+03 4.41E+03 4.08E+03 3.31E+03 6.14E+03 4.03E+03 Tiglylcarnitine 1.96E+04 1.80E+04 1.93E+04 1.87E+04 1.65E+04 9.88E+03 1.02E+04 1.43E+04 1.54E+04 1.12E+04 1.15E+04 9.85E+03 1.62E+04 1.46E+04 1.25E+04 5.01E+04 1.82E+04 2.01E+04 1.53E+04 1.82E+04 5.97E+03 1.94E+03 1.13E+04 1.16E+04 3.88E+03 7.44E+03 7.99E+03 9.09E+03 1.11E+04 8.49E+03 1.53E+04 1.49E+04 1.79E+04 1.41E+04 1.27E+04 1.60E+04 8.25E+03 1.74E+04 6.54E+03 1.24E+04 7.89E+03 7.49E+03 7.38E+03 4.87E+03 8.28E+03 Furfural 5.41E+04 6.92E+04 5.96E+04 8.72E+04 7.70E+04 1.15E+04 9.44E+03 2.88E+04 2.54E+04 9.64E+03 4.11E+03 6.60E+03 1.12E+04 5.75E+03 6.98E+03 2.42E+05 1.61E+05 1.89E+05 6.00E+04 7.85E+04 6.47E+03 8.99E+03 2.57E+04 2.23E+04 1.02E+04 3.09E+04 4.70E+04 3.62E+04 5.39E+04 1.95E+04 7.37E+04 8.41E+04 1.86E+05 2.25E+05 7.80E+04 3.89E+04 8.05E+03 3.56E+04 1.79E+03 3.67E+04 2.34E+04 1.57E+04 1.04E+04 5.14E+04 3.70E+04 2,4-Diamino-6-nitrotoluene 8.93E+04 1.70E+05 1.19E+05 1.33E+05 1.18E+05 7.03E+04 3.24E+05 7.77E+05 5.89E+05 3.38E+05 2.64E+05 9.29E+04 4.57E+05 3.75E+05 1.66E+05 3.52E+05 1.60E+05 1.43E+05 7.50E+04 1.32E+05 1.45E+04 1.44E+04 3.14E+05 4.00E+05 1.53E+04 1.30E+05 2.07E+05 1.49E+05 1.87E+05 2.34E+05 1.24E+05 6.65E+04 1.27E+05 1.04E+05 9.86E+04 8.02E+05 3.12E+05 8.79E+05 3.26E+04 5.98E+05 2.32E+05 8.45E+04 8.42E+04 1.43E+05 1.88E+05 Epiguanine 3.99E+04 3.53E+04 2.99E+04 3.15E+04 3.20E+04 2.11E+04 2.70E+04 3.62E+04 3.43E+04 2.72E+04 2.66E+04 2.45E+04 3.53E+04 3.39E+04 3.14E+04 9.61E+04 3.62E+04 3.54E+04 3.09E+04 3.39E+04 1.04E+04 1.07E+04 2.83E+04 2.99E+04 1.30E+04 2.03E+04 2.28E+04 2.45E+04 2.87E+04 2.42E+04 3.29E+04 3.07E+04 3.17E+04 3.00E+04 2.81E+04 3.96E+04 2.01E+04 3.92E+04 1.90E+04 3.24E+04 2.14E+04 2.19E+04 1.89E+04 3.82E+04 2.26E+04 ALA-PRO 4.87E+02 1.62E+03 3.67E+02 2.67E+03 3.00E+03 6.55E+03 1.88E+04 2.00E+04 8.66E+03 4.02E+04 2.59E+02 1.00E+03 2.67E+02 9.92E+02 3.92E+02 2.20E+04 3.67E+03 1.38E+03 1.42E+03 2.01E+03 2.61E+04 6.52E+03 9.71E+03 1.17E+04 3.49E+03 3.29E+02 4.96E+02 1.49E+02 3.35E+02 3.02E+02 2.02E+03 1.19E+03 9.09E+02 1.73E+03 1.04E+03 1.67E+04 6.54E+03 4.58E+04 3.65E+03 9.60E+03 1.62E+02 5.49E+02 3.75E+02 7.76E+02 4.71E+02 Hypoxanthin 5.15E+06 4.88E+06 5.41E+06 5.24E+06 5.66E+06 3.01E+05 2.19E+05 4.72E+05 4.67E+05 2.19E+05 6.87E+04 1.33E+05 1.71E+05 1.74E+05 1.83E+05 1.83E+07 7.73E+06 8.53E+06 6.49E+06 7.47E+06 2.79E+05 2.49E+05 8.87E+05 9.42E+05 5.09E+05 5.96E+05 1.07E+06 6.33E+05 1.40E+06 8.91E+05 5.97E+06 5.77E+06 7.28E+06 7.50E+06 7.20E+06 8.99E+05 3.73E+05 1.15E+06 4.17E+05 1.27E+06 8.54E+05 5.48E+05 4.91E+05 6.70E+05 6.68E+05 Homocitrulline 3.26E+04 2.93E+04 3.06E+04 2.81E+04 2.64E+04 2.07E+04 2.59E+04 3.84E+04 3.33E+04 2.57E+04 2.81E+04 2.50E+04 3.57E+04 3.99E+04 3.59E+04 7.57E+04 2.55E+04 2.93E+04 2.55E+04 2.81E+04 8.02E+03 9.45E+03 2.63E+04 2.58E+04 9.54E+03 1.64E+04 2.14E+04 1.85E+04 2.38E+04 2.23E+04 2.67E+04 2.39E+04 1.51E+04 2.24E+04 2.26E+04 4.04E+04 2.01E+04 4.12E+04 1.73E+04 3.13E+04 2.03E+04 1.82E+04 2.15E+04 3.02E+04 2.04E+04 3,7,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one 8.13E+04 6.08E+04 1.74E+05 7.74E+04 8.46E+04 9.92E+04 8.65E+04 1.33E+05 1.41E+05 9.61E+04 8.85E+04 7.82E+04 1.07E+05 1.45E+05 1.05E+05 2.77E+05 8.15E+04 9.26E+04 7.17E+04 8.51E+04 3.94E+04 4.02E+04 2.83E+03 1.04E+05 4.74E+04 4.73E+04 6.38E+04 9.49E+04 8.84E+04 7.19E+04 7.50E+04 7.95E+04 7.19E+04 9.68E+04 7.17E+04 1.42E+05 6.55E+04 1.54E+05 9.62E+04 1.08E+05 8.34E+04 5.46E+04 8.10E+04 1.03E+05 6.08E+04 carnosine 2.00E+06 2.31E+06 2.28E+06 2.32E+06 1.62E+06 3.21E+05 3.91E+05 7.12E+05 6.69E+05 4.13E+05 6.44E+05 9.51E+05 8.40E+05 7.82E+05 5.73E+05 5.90E+06 2.25E+06 1.69E+06 1.41E+06 1.52E+06 1.46E+05 1.49E+05 5.35E+05 5.89E+05 1.51E+05 2.63E+05 1.66E+06 3.92E+05 5.34E+05 4.90E+05 1.53E+06 1.43E+06 1.92E+06 2.33E+06 1.56E+06 9.69E+05 3.17E+05 8.12E+05 2.94E+05 7.20E+05 7.64E+05 1.65E+06 5.24E+05 6.16E+05 4.53E+05 1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine 5.61E+03 3.42E+03 3.33E+04 1.60E+04 2.88E+04 5.08E+04 1.72E+05 1.50E+05 2.09E+05 1.68E+05 1.33E+05 2.73E+05 2.64E+05 4.94E+05 1.77E+05 1.83E+05 8.11E+04 6.77E+04 4.95E+04 6.23E+04 1.15E+04 8.89E+03 1.51E+05 8.70E+04 4.74E+03 1.09E+05 9.61E+04 4.27E+05 1.47E+05 1.17E+04 4.27E+04 4.24E+04 2.80E+04 3.55E+04 1.29E+05 1.10E+05 1.47E+04 9.67E+04 4.47E+03 5.35E+04 2.43E+05 2.66E+04 1.45E+04 7.36E+05 1.42E+05 DOA 1.03E+04 1.12E+04 8.86E+04 3.20E+04 3.31E+04 7.17E+03 7.95E+03 1.24E+04 3.04E+04 1.12E+04 1.38E+04 6.45E+03 1.36E+04 3.31E+04 1.77E+04 8.34E+04 1.96E+04 3.22E+04 2.94E+04 3.30E+04 3.21E+03 6.43E+03 5.13E+03 8.54E+03 6.84E+03 4.09E+03 4.67E+03 8.60E+03 8.87E+03 6.43E+03 2.93E+04 2.80E+04 3.86E+04 1.99E+04 2.25E+04 1.11E+04 5.53E+03 8.07E+03 8.77E+03 5.49E+03 9.91E+03 6.11E+03 6.53E+03 9.06E+03 4.77E+03 N-Acetylvaline 5.15E+03 6.31E+03 1.85E+03 3.76E+03 5.99E+03 1.64E+03 1.59E+03 5.09E+03 3.30E+03 3.74E+03 6.26E+02 5.97E+02 1.22E+03 1.24E+03 6.57E+02 1.87E+04 1.12E+04 1.08E+04 9.22E+03 1.40E+04 2.43E+03 1.85E+03 4.34E+03 3.65E+03 1.24E+03 4.16E+03 3.93E+03 3.09E+03 2.77E+03 2.32E+03 6.50E+03 9.68E+03 9.89E+03 8.32E+03 7.61E+03 3.58E+03 1.43E+03 4.43E+03 6.37E+02 2.60E+03 3.57E+03 3.39E+03 3.06E+03 6.34E+03 2.95E+03 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) 3.50E+03 2.99E+03 1.24E+04 4.63E+03 9.98E+03 3.74E+04 5.30E+04 2.49E+05 3.90E+04 5.13E+04 2.65E+05 3.10E+04 3.46E+05 8.82E+04 6.81E+04 1.79E+04 3.59E+03 4.38E+03 4.51E+03 4.33E+03 9.42E+03 1.14E+04 3.50E+04 1.75E+05 1.16E+04 1.16E+04 1.30E+04 3.05E+04 2.64E+04 2.40E+04 4.27E+03 4.06E+03 1.47E+05 7.18E+04 1.39E+05 3.35E+04 1.11E+05 2.97E+04 8.62E+04 1.44E+04 2.51E+04 1.89E+04 1.94E+04 2.19E+04 1.79E+04 Glutarylcarnitine 2.72E+05 2.29E+05 3.28E+05 2.69E+05 2.11E+05 4.29E+04 5.24E+04 7.04E+04 7.70E+04 4.99E+04 4.15E+04 4.02E+04 5.87E+04 6.09E+04 5.20E+04 6.22E+05 2.03E+05 1.96E+05 2.17E+05 2.17E+05 1.26E+04 1.46E+04 4.60E+04 5.26E+04 1.63E+04 2.44E+04 3.16E+04 2.96E+04 3.54E+04 3.46E+04 1.50E+05 1.39E+05 1.56E+05 1.59E+05 1.56E+05 7.56E+04 4.73E+04 8.30E+04 3.54E+04 6.64E+04 3.40E+04 2.96E+04 3.61E+04 4.07E+04 3.16E+04 Phenethylamine 1.11E+05 1.57E+05 8.69E+04 1.19E+05 8.40E+04 4.11E+03 8.24E+03 1.98E+05 1.69E+05 2.26E+04 6.05E+04 3.55E+04 4.35E+04 3.11E+04 4.25E+04 2.10E+05 1.94E+05 1.62E+05 7.46E+04 1.47E+05 3.38E+03 5.34E+03 1.86E+04 2.24E+04 7.14E+03 3.43E+04 1.12E+05 3.62E+04 1.26E+05 5.29E+04 9.04E+04 3.41E+04 1.35E+05 9.08E+04 9.32E+04 2.52E+05 5.72E+04 2.03E+05 1.51E+04 1.52E+05 7.82E+04 2.75E+04 1.88E+04 1.66E+05 1.14E+05 C8-Carnitine 4.29E+04 3.91E+04 2.96E+04 4.32E+04 3.57E+04 3.30E+04 4.43E+04 5.38E+04 5.90E+04 3.70E+04 2.67E+04 3.48E+04 4.67E+04 4.63E+04 4.92E+04 7.99E+04 2.78E+04 4.25E+04 2.92E+04 4.47E+04 1.32E+04 1.71E+04 5.89E+04 6.99E+04 1.47E+04 3.82E+04 4.58E+04 4.94E+04 5.17E+04 5.30E+04 3.21E+04 3.12E+04 3.56E+04 2.09E+04 1.80E+04 6.17E+04 2.78E+04 7.91E+04 2.01E+04 5.37E+04 4.05E+04 4.37E+04 3.40E+04 8.38E+04 3.97E+04 L-(+)-Valine 3.45E+05 4.42E+05 5.32E+05 4.36E+05 4.31E+05 1.36E+06 9.25E+05 1.91E+06 1.34E+06 1.25E+06 1.31E+06 7.28E+05 8.68E+05 8.80E+05 1.15E+06 2.20E+06 6.19E+05 7.78E+05 7.39E+05 6.32E+05 1.38E+04 1.33E+04 7.40E+05 7.10E+05 9.74E+04 1.02E+06 1.30E+06 1.33E+06 1.65E+06 1.00E+06 7.30E+05 5.95E+05 5.88E+05 7.08E+05 8.34E+05 2.05E+06 1.16E+06 1.77E+06 3.44E+03 1.53E+06 1.44E+06 1.28E+06 1.60E+06 1.67E+06 8.65E+05 1-Oleoyl-2-Stearoyl-sn-Glycero-3-Phosphocholine 1.37E+05 1.24E+05 1.11E+06 2.15E+05 2.86E+05 2.14E+04 1.53E+05 1.62E+05 2.06E+05 1.16E+05 7.41E+04 1.71E+05 2.10E+05 4.77E+05 1.28E+05 2.89E+06 4.77E+05 3.96E+05 3.63E+05 4.04E+05 7.87E+03 6.72E+03 9.45E+04 1.47E+03 3.81E+03 5.08E+04 5.28E+04 2.04E+05 1.00E+05 7.37E+02 5.80E+05 3.87E+05 4.36E+05 1.00E+06 1.14E+06 2.11E+05 2.34E+04 1.03E+05 2.67E+04 8.87E+04 1.41E+05 1.34E+04 4.67E+03 1.66E+05 5.14E+04 benzoquinone 2.93E+04 6.57E+04 4.81E+04 3.87E+04 3.04E+04 2.05E+04 1.28E+04 2.45E+04 2.31E+04 1.03E+04 7.57E+03 2.60E+04 1.52E+04 8.52E+03 9.13E+03 4.06E+04 2.64E+04 2.70E+04 1.20E+04 1.30E+04 1.02E+04 1.10E+04 3.25E+04 1.79E+04 5.51E+03 2.70E+04 5.04E+04 3.15E+04 4.80E+04 1.65E+04 1.99E+04 1.36E+04 1.43E+04 1.13E+04 1.42E+04 2.91E+04 6.36E+03 2.78E+04 5.34E+03 2.16E+04 5.06E+04 4.26E+04 3.03E+04 5.70E+04 3.33E+04 asn-val 1.68E+04 2.28E+04 2.19E+04 2.17E+04 1.93E+04 1.03E+02 9.46E+01 1.43E+02 1.20E+02 1.09E+02 1.03E+02 1.68E+02 1.54E+02 1.27E+02 1.26E+02 6.79E+04 2.55E+04 2.11E+04 1.74E+04 3.06E+04 8.16E+01 6.60E+01 1.08E+02 1.10E+02 7.99E+01 4.92E+01 2.81E+02 6.03E+01 1.17E+02 8.91E+01 2.21E+04 2.19E+04 3.57E+04 2.64E+04 1.83E+04 1.87E+02 7.29E+01 1.52E+02 9.47E+01 1.13E+03 1.51E+02 2.42E+02 8.20E+01 9.43E+01 6.92E+01 Lysylvaline 1.16E+05 1.13E+05 1.09E+05 1.11E+05 9.94E+04 3.26E+04 3.57E+04 6.08E+04 5.36E+04 3.62E+04 1.89E+04 3.45E+04 3.37E+04 3.32E+04 3.00E+04 3.98E+05 1.00E+05 1.26E+05 9.18E+04 1.14E+05 1.79E+04 2.03E+04 1.05E+05 8.49E+04 2.18E+04 8.16E+04 9.22E+04 7.62E+04 9.15E+04 7.37E+04 7.94E+04 7.46E+04 9.38E+04 9.81E+04 8.12E+04 7.46E+04 3.30E+04 9.35E+04 2.22E+04 8.08E+04 9.05E+04 7.35E+04 7.07E+04 1.45E+05 7.79E+04 Adenosine 7.27E+06 8.12E+06 1.05E+07 9.36E+06 7.52E+06 5.33E+04 1.14E+05 1.49E+05 1.34E+05 7.32E+04 4.79E+04 5.05E+04 7.39E+04 7.97E+04 5.43E+04 2.06E+07 5.28E+06 7.06E+06 5.83E+06 7.23E+06 1.72E+04 1.66E+04 6.96E+04 9.15E+04 3.20E+04 6.17E+04 9.78E+04 1.14E+05 8.70E+04 1.86E+05 5.55E+06 7.73E+06 1.18E+07 6.97E+06 3.30E+06 1.82E+05 6.30E+04 1.83E+05 3.02E+04 1.01E+05 9.01E+04 1.14E+05 5.85E+04 7.03E+04 5.25E+04 carglumic acid 5.27E+04 5.47E+04 4.97E+04 5.24E+04 4.41E+04 2.48E+04 3.10E+04 4.47E+04 4.07E+04 3.30E+04 2.49E+04 2.61E+04 3.86E+04 3.77E+04 4.63E+04 1.28E+05 5.01E+04 6.01E+04 4.22E+04 3.51E+04 1.24E+04 1.43E+04 4.86E+04 4.11E+04 1.52E+04 4.49E+04 4.32E+04 4.23E+04 5.15E+04 3.40E+04 4.18E+04 5.02E+04 6.45E+04 4.14E+04 2.99E+04 3.97E+04 1.80E+04 4.08E+04 1.38E+04 3.25E+04 4.15E+04 5.19E+04 3.90E+04 7.51E+04 4.39E+04 1,2-Dioleoyl-sn-glycero-3-PE 9.18E+03 9.24E+03 4.42E+04 2.50E+04 2.05E+04 2.37E+03 3.38E+04 2.63E+04 2.69E+04 1.84E+04 1.28E+04 3.30E+04 3.59E+04 7.07E+04 2.29E+04 1.23E+05 3.68E+04 2.19E+04 1.50E+04 2.43E+04 7.19E+02 1.02E+03 9.24E+03 1.63E+04 4.14E+02 2.10E+04 2.06E+04 3.59E+04 2.51E+04 2.07E+03 3.15E+04 2.47E+04 2.34E+04 4.89E+04 6.56E+04 1.80E+04 3.82E+03 1.09E+04 2.45E+03 2.08E+04 3.42E+04 1.57E+03 5.46E+02 4.69E+04 5.61E+03 Pyridoxal 7.01E+04 1.25E+05 3.42E+04 9.28E+04 1.09E+05 2.60E+04 2.63E+04 5.41E+04 4.53E+04 2.06E+04 2.06E+04 1.39E+04 3.87E+04 1.69E+04 2.36E+04 1.05E+05 1.04E+05 1.24E+05 4.66E+04 1.09E+05 1.45E+04 1.14E+04 2.91E+04 2.95E+04 8.79E+03 3.47E+04 3.91E+04 2.26E+04 4.75E+04 2.36E+04 4.80E+04 5.72E+04 1.10E+05 9.40E+04 2.22E+04 7.32E+04 3.00E+04 4.93E+04 3.95E+04 5.88E+04 1.41E+04 1.89E+04 1.95E+04 3.98E+04 3.67E+04 Leu-pro 1.83E+04 9.70E+03 2.48E+04 1.25E+04 2.06E+04 1.27E+05 1.26E+05 4.43E+05 2.87E+05 1.55E+05 1.50E+05 1.77E+05 1.69E+05 1.44E+05 1.38E+05 3.99E+04 1.39E+04 7.19E+03 1.59E+04 2.64E+03 7.49E+04 6.27E+04 2.69E+05 2.73E+05 4.89E+04 6.20E+04 3.50E+05 1.12E+05 1.23E+05 1.06E+05 2.86E+03 2.21E+03 6.75E+02 1.00E+04 1.20E+04 2.94E+05 8.09E+04 2.31E+05 7.46E+04 1.86E+05 1.22E+05 1.88E+05 8.06E+04 1.32E+05 1.16E+05 S-Adenosyl-L-homocysteine 6.90E+04 6.12E+04 6.82E+04 6.40E+04 5.31E+04 1.01E+04 9.27E+03 1.65E+04 1.29E+04 9.33E+03 2.12E+03 6.52E+03 4.22E+03 7.12E+03 5.05E+03 2.36E+05 6.38E+04 5.23E+04 4.45E+04 5.57E+04 4.77E+03 4.80E+03 1.96E+04 1.63E+04 6.64E+03 2.51E+04 2.95E+04 2.40E+04 2.46E+04 1.55E+04 3.88E+04 4.35E+04 5.60E+04 4.79E+04 5.70E+04 1.67E+04 6.37E+03 1.97E+04 4.51E+03 1.71E+04 2.44E+04 2.32E+04 1.76E+04 2.90E+04 1.88E+04 (10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid 2.66E+04 3.48E+04 1.60E+04 3.18E+04 3.10E+04 2.34E+04 3.13E+04 4.01E+04 4.33E+04 3.41E+04 4.32E+04 2.46E+04 4.66E+04 4.09E+04 4.10E+04 9.36E+04 2.56E+04 4.15E+04 2.36E+04 2.75E+04 1.48E+04 9.41E+03 2.86E+04 4.43E+04 1.37E+04 1.86E+04 2.51E+04 2.20E+04 4.12E+04 1.99E+04 2.26E+04 2.56E+04 3.25E+04 3.12E+04 3.08E+04 5.33E+04 2.75E+04 5.76E+04 4.94E+04 4.36E+04 2.26E+04 2.39E+04 3.60E+04 4.07E+04 2.59E+04 putrescine 3.81E+05 4.49E+05 4.41E+05 4.89E+05 3.91E+05 1.18E+05 1.39E+05 2.36E+05 2.25E+05 1.55E+05 1.02E+05 1.12E+05 1.37E+05 1.14E+05 1.28E+05 8.03E+05 2.70E+05 2.92E+05 1.99E+05 2.75E+05 8.19E+04 7.77E+04 2.59E+05 2.57E+05 1.46E+05 1.86E+05 2.47E+05 2.04E+05 2.85E+05 1.87E+05 1.37E+05 1.00E+05 1.23E+05 1.14E+05 1.22E+05 2.00E+05 8.72E+04 2.73E+05 1.00E+05 1.67E+05 1.78E+05 1.43E+05 1.45E+05 2.80E+05 1.67E+05 Amphetamine 1.02E+04 1.20E+03 5.26E+02 6.26E+02 4.45E+02 2.84E+04 6.90E+03 1.97E+03 3.72E+02 2.75E+02 8.74E+02 2.52E+02 3.81E+02 3.78E+02 5.81E+02 1.86E+03 6.42E+02 5.25E+02 4.70E+02 5.33E+02 2.72E+04 1.91E+04 4.76E+02 1.25E+03 3.07E+04 2.04E+02 2.21E+02 2.23E+02 6.14E+02 2.32E+02 5.49E+02 4.65E+02 5.91E+02 5.23E+02 1.44E+03 6.48E+02 2.06E+02 1.48E+03 3.54E+04 6.51E+02 2.66E+02 3.39E+02 4.54E+02 2.50E+03 4.05E+02 2-Isobutyl-3-methoxypyrazine 8.00E+04 1.74E+04 6.22E+04 2.53E+04 5.88E+03 1.47E+05 7.43E+04 3.07E+03 2.08E+03 8.66E+04 6.61E+04 1.37E+05 1.08E+03 9.58E+04 1.30E+05 1.27E+05 6.27E+03 8.84E+03 1.07E+04 3.26E+03 2.35E+04 6.55E+04 2.27E+05 1.56E+05 2.22E+04 4.46E+02 1.37E+03 6.72E+02 8.63E+02 1.38E+04 1.51E+04 1.00E+04 1.66E+03 2.50E+03 1.23E+04 1.94E+03 2.79E+04 9.93E+03 4.51E+04 5.73E+03 1.02E+04 7.04E+04 1.15E+05 1.41E+03 9.06E+02 bilirubin 4.31E+04 1.64E+04 2.03E+05 1.27E+05 1.88E+05 4.22E+03 9.03E+03 1.03E+04 2.05E+04 1.63E+04 4.18E+03 4.39E+03 3.80E+03 1.00E+04 5.03E+03 3.00E+05 1.02E+05 1.05E+05 5.38E+04 9.26E+04 3.82E+03 5.03E+03 8.65E+03 5.91E+03 3.65E+03 1.38E+04 5.34E+03 2.99E+04 9.36E+03 9.58E+03 6.04E+04 5.73E+04 7.58E+04 5.60E+04 6.25E+04 4.68E+03 1.59E+03 4.86E+03 3.26E+03 4.25E+03 1.42E+04 4.03E+03 4.71E+03 2.14E+04 4.71E+03 N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine 3.59E+04 3.49E+04 2.83E+04 2.80E+04 2.68E+04 4.51E+03 6.16E+03 7.07E+03 7.61E+03 5.74E+03 1.82E+03 4.81E+03 4.07E+03 3.39E+03 4.95E+03 1.11E+05 4.31E+04 3.81E+04 3.24E+04 2.88E+04 3.99E+03 3.78E+03 1.40E+04 1.08E+04 3.73E+03 1.46E+04 1.39E+04 1.19E+04 1.52E+04 1.05E+04 2.98E+04 2.06E+04 2.45E+04 2.40E+04 2.16E+04 7.68E+03 4.07E+03 9.43E+03 2.98E+03 8.31E+03 1.11E+04 9.90E+03 8.76E+03 2.03E+04 1.10E+04 linatine 1.15E+04 1.08E+04 1.15E+04 1.10E+04 9.22E+03 6.61E+03 9.17E+03 1.30E+04 1.15E+04 9.05E+03 1.15E+04 9.30E+03 1.36E+04 1.32E+04 1.19E+04 2.91E+04 1.14E+04 1.08E+04 6.79E+03 9.49E+03 4.17E+03 3.77E+03 1.23E+04 8.99E+03 3.75E+03 9.70E+03 9.62E+03 1.05E+04 1.19E+04 8.84E+03 5.02E+03 2.41E+03 4.20E+03 4.59E+03 4.16E+03 7.66E+03 2.63E+03 5.34E+03 3.64E+03 5.85E+03 5.82E+03 4.22E+03 2.54E+03 8.13E+03 4.72E+03 Acetylcarnitine 6.78E+05 9.16E+05 1.33E+06 1.13E+06 8.64E+05 2.47E+05 3.00E+05 4.87E+05 4.23E+05 2.91E+05 1.28E+05 2.17E+05 2.14E+05 2.26E+05 1.88E+05 4.30E+06 1.38E+06 1.05E+06 9.37E+05 1.09E+06 9.31E+05 1.79E+05 4.30E+05 5.25E+05 1.33E+06 4.38E+05 4.12E+05 3.50E+05 4.14E+05 3.15E+05 5.46E+05 5.65E+05 8.26E+05 6.73E+05 6.86E+05 4.40E+05 2.08E+05 4.62E+05 3.80E+05 4.46E+05 3.47E+05 3.61E+05 3.71E+05 7.16E+05 3.36E+05 2-Aminoethyl (2R)-3-[(1Z)-1-hexadecen-1-yloxy]-2-hydroxypropyl hydrogen phosphate 6.40E+03 5.53E+03 2.29E+04 1.49E+04 1.52E+04 1.55E+04 2.50E+04 2.47E+04 3.28E+04 2.11E+04 2.21E+04 3.23E+04 2.80E+04 8.17E+04 2.19E+04 4.24E+04 1.38E+04 1.61E+04 9.32E+03 1.74E+04 1.63E+04 1.19E+04 4.32E+04 1.96E+04 1.11E+04 1.62E+04 1.31E+04 7.12E+04 1.93E+04 3.85E+03 1.16E+04 1.12E+04 1.51E+04 8.49E+03 1.25E+04 3.39E+04 1.03E+04 3.36E+04 7.73E+03 1.51E+04 4.12E+04 9.80E+03 7.40E+03 1.52E+05 1.89E+04 8-hydroxy-deoxyguanosine 1.47E+05 1.71E+05 1.87E+05 1.11E+05 1.46E+05 2.09E+03 1.38E+03 3.11E+03 1.30E+03 5.10E+02 5.94E+02 1.09E+03 7.42E+02 9.53E+02 1.75E+03 5.90E+05 1.58E+05 1.45E+05 1.50E+05 1.25E+05 2.56E+03 9.81E+03 5.60E+03 8.62E+03 2.59E+04 3.92E+03 5.16E+03 5.33E+03 1.05E+04 1.31E+04 1.56E+05 1.02E+05 8.09E+04 1.36E+05 1.18E+05 1.39E+04 7.87E+03 1.67E+04 1.65E+04 1.63E+04 9.42E+03 4.23E+03 6.11E+03 7.43E+03 4.72E+03 N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine 8.90E+03 3.58E+04 1.39E+04 3.93E+04 3.78E+04 1.19E+03 5.77E+03 1.93E+05 1.83E+05 1.41E+03 2.27E+03 1.02E+03 3.13E+04 1.06E+04 2.68E+03 4.99E+04 7.55E+04 5.18E+04 4.94E+03 2.71E+04 3.02E+02 2.64E+02 1.92E+04 2.36E+04 2.75E+02 1.73E+04 3.46E+04 1.48E+04 3.50E+04 4.91E+03 7.55E+03 8.24E+03 1.89E+04 5.02E+04 7.24E+03 1.81E+05 5.64E+03 1.56E+05 4.50E+02 1.26E+05 2.68E+04 1.19E+03 7.06E+02 2.77E+04 2.59E+04 Guanidinosuccinic acid 2.79E+04 5.28E+04 1.52E+04 6.93E+04 9.71E+04 3.21E+05 8.94E+04 2.54E+05 1.70E+05 2.06E+05 1.69E+05 7.51E+04 1.41E+05 1.46E+05 1.15E+05 7.60E+04 1.37E+04 4.16E+04 2.14E+04 8.21E+04 2.40E+03 1.02E+03 1.07E+05 1.48E+05 2.54E+03 1.72E+05 1.50E+05 1.78E+05 2.77E+05 1.10E+05 3.38E+04 6.19E+04 9.25E+04 2.28E+04 3.38E+04 2.60E+05 7.65E+04 2.36E+05 1.35E+03 1.81E+05 2.60E+05 2.38E+05 3.17E+05 2.82E+05 1.72E+05 1-Stearoyl-2-hydroxy-sn-glycero-3-PE 1.64E+04 1.50E+04 9.10E+04 3.66E+04 4.19E+04 3.78E+04 7.92E+03 7.40E+04 8.09E+04 5.65E+04 5.42E+04 6.56E+04 7.22E+04 1.92E+05 5.94E+04 2.10E+05 5.60E+04 5.00E+04 2.78E+04 5.65E+04 1.38E+04 1.48E+04 5.05E+04 3.54E+04 1.51E+04 3.35E+04 2.73E+04 1.66E+05 3.94E+04 1.81E+04 4.07E+04 3.57E+04 5.68E+04 4.60E+04 4.94E+04 8.35E+04 2.53E+04 4.40E+04 2.02E+04 3.46E+04 7.73E+04 1.91E+04 1.53E+04 1.45E+05 3.43E+04 theaspirane 7.60E+03 5.73E+03 8.62E+03 5.98E+03 6.29E+03 8.01E+03 3.36E+03 4.65E+03 8.74E+03 6.45E+03 8.42E+03 3.68E+03 9.14E+03 1.44E+04 8.60E+03 1.53E+04 6.02E+03 7.32E+03 5.17E+03 5.72E+03 2.20E+03 1.71E+03 4.40E+03 3.50E+03 4.63E+03 3.95E+03 5.31E+03 4.64E+03 6.01E+03 2.70E+03 2.21E+03 4.39E+03 5.19E+03 5.35E+03 5.55E+03 1.09E+04 4.15E+03 1.26E+04 5.34E+03 4.23E+03 2.85E+03 4.14E+03 6.82E+03 8.64E+03 5.15E+03 PC 1.45E+04 1.12E+04 1.55E+05 5.51E+04 4.21E+04 2.31E+02 4.59E+02 1.40E+03 1.48E+03 8.30E+02 2.57E+02 6.10E+02 4.57E+02 1.24E+03 3.30E+02 2.16E+05 6.77E+04 8.55E+04 4.66E+04 1.03E+05 1.85E+02 1.57E+02 4.58E+02 2.33E+02 1.31E+02 5.20E+02 2.75E+02 1.62E+03 5.35E+02 2.00E+02 7.17E+04 5.88E+04 8.47E+04 8.91E+04 9.22E+04 1.15E+03 1.43E+02 4.57E+02 2.55E+02 3.97E+02 5.85E+02 1.49E+02 1.58E+02 1.34E+03 2.75E+02 KYNURAMINE 9.75E+03 8.06E+03 1.17E+04 9.55E+03 2.57E+03 1.68E+03 1.83E+03 8.35E+02 5.50E+02 1.32E+03 1.12E+03 1.15E+03 3.21E+02 1.13E+03 2.48E+03 7.56E+04 1.22E+04 5.10E+03 6.52E+03 5.01E+03 2.08E+03 1.68E+03 6.84E+03 2.17E+03 7.61E+02 9.11E+02 9.08E+02 5.33E+02 6.32E+02 2.37E+03 7.65E+03 8.56E+03 4.09E+03 8.76E+03 1.51E+04 1.55E+03 2.03E+03 2.93E+03 2.95E+03 6.50E+03 5.92E+03 5.24E+03 2.62E+03 1.30E+03 7.93E+02 MFCD00065857 2.80E+04 2.19E+04 2.20E+04 2.53E+04 7.96E+03 3.03E+04 2.72E+04 4.04E+04 3.81E+04 3.14E+04 3.09E+04 2.71E+04 3.88E+04 3.16E+04 2.39E+04 6.23E+04 2.01E+04 2.40E+04 2.20E+04 4.25E+03 1.70E+04 1.35E+04 2.32E+04 3.08E+04 1.92E+04 1.81E+04 2.70E+04 2.35E+04 3.06E+04 2.36E+04 1.92E+04 2.01E+04 1.84E+04 1.64E+04 1.15E+04 4.36E+04 1.96E+04 4.83E+04 3.41E+04 3.00E+04 2.23E+04 1.66E+04 2.12E+04 3.22E+04 2.40E+04 N,N-dimethylarginine 1.73E+06 1.85E+06 1.69E+06 1.70E+06 1.68E+06 3.94E+05 3.24E+05 5.59E+05 6.21E+05 4.32E+05 4.46E+05 6.01E+05 7.05E+05 6.34E+05 8.56E+05 4.05E+06 1.52E+06 1.82E+06 1.57E+06 1.77E+06 1.48E+05 1.60E+05 7.42E+05 8.23E+05 1.96E+05 8.92E+05 8.15E+05 6.13E+05 8.73E+05 7.34E+05 1.62E+06 1.51E+06 1.84E+06 1.52E+06 1.38E+06 6.28E+05 4.13E+05 1.07E+06 2.81E+05 7.46E+05 6.75E+05 8.96E+05 6.16E+05 1.46E+06 7.62E+05 L-Histidine 2.84E+05 3.14E+05 3.37E+05 3.31E+05 3.30E+05 3.02E+04 4.11E+04 9.98E+04 4.10E+04 4.08E+04 8.33E+04 3.04E+04 7.78E+04 8.24E+04 4.03E+04 1.55E+06 5.44E+05 4.97E+05 3.47E+05 3.37E+05 2.30E+04 2.28E+04 1.28E+04 4.89E+04 2.99E+04 3.50E+04 1.77E+04 2.15E+04 2.96E+04 3.13E+04 6.07E+05 5.23E+05 8.36E+05 6.88E+05 4.99E+05 5.06E+04 2.37E+04 4.56E+04 8.51E+04 5.91E+04 2.05E+04 2.22E+04 3.87E+04 9.98E+04 5.35E+04 [(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methyl (2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl dihydrogen diphosphate 3.10E+03 1.18E+04 3.18E+03 1.83E+04 2.47E+04 2.70E+03 2.65E+03 1.24E+04 1.29E+04 1.20E+03 6.13E+02 1.22E+03 7.28E+03 2.51E+03 1.00E+03 9.72E+03 1.67E+04 3.25E+04 3.13E+03 2.53E+04 7.28E+02 1.06E+03 1.27E+03 1.69E+03 1.39E+03 2.62E+04 2.49E+04 2.38E+04 2.45E+04 3.71E+03 2.69E+03 3.62E+03 2.01E+04 2.01E+04 2.01E+03 2.13E+03 9.51E+01 1.37E+03 1.79E+02 8.01E+02 4.25E+03 1.15E+03 7.03E+02 2.54E+04 1.59E+04 EUGENOL ISOVALERATE 3.41E+04 3.18E+04 2.35E+04 2.72E+04 2.60E+04 4.23E+04 4.38E+04 6.37E+04 5.44E+04 3.97E+04 3.92E+04 3.36E+03 5.10E+04 4.87E+04 4.68E+04 7.72E+04 3.11E+04 2.96E+04 2.00E+04 2.31E+04 2.03E+04 1.76E+04 3.96E+04 4.38E+04 2.14E+04 2.56E+04 3.48E+04 2.96E+04 3.89E+04 3.31E+04 1.95E+04 1.79E+04 2.40E+04 2.28E+04 1.58E+04 6.28E+04 3.14E+04 7.07E+04 4.93E+04 4.81E+04 3.54E+04 2.56E+04 3.09E+04 4.59E+04 3.11E+04 Inosinic acid 5.92E+04 8.20E+04 7.36E+04 1.33E+05 1.42E+05 5.24E+05 2.80E+05 8.37E+05 6.21E+05 3.50E+05 1.44E+05 6.05E+05 2.28E+05 2.07E+05 1.81E+05 3.55E+05 6.12E+04 1.18E+05 1.13E+05 2.55E+05 2.42E+04 1.80E+04 2.58E+05 2.48E+05 4.69E+04 1.62E+05 7.26E+05 1.72E+05 1.44E+05 2.25E+05 7.83E+04 6.09E+04 1.15E+05 6.08E+04 1.59E+05 2.09E+05 3.19E+04 4.39E+05 7.06E+04 1.40E+05 1.71E+05 4.48E+05 1.72E+05 2.28E+05 1.15E+05 2,4-Diaminotoluene 4.18E+03 4.75E+02 4.38E+03 2.19E+03 5.59E+02 2.10E+04 7.83E+03 5.75E+02 1.84E+02 1.47E+04 9.59E+03 8.89E+03 1.39E+02 4.94E+03 5.11E+03 5.04E+03 6.06E+02 6.11E+02 1.36E+03 5.01E+02 2.28E+03 5.35E+03 2.19E+04 1.35E+04 2.30E+03 7.37E+01 9.03E+01 9.53E+01 1.05E+02 6.61E+02 1.17E+03 1.34E+03 3.25E+02 3.22E+02 1.46E+03 2.43E+02 3.67E+03 2.16E+03 6.29E+03 4.05E+02 3.53E+02 1.04E+04 1.83E+04 1.24E+02 1.28E+02 glu-ser 1.41E+05 1.35E+05 1.45E+05 1.31E+05 1.31E+05 3.04E+04 3.64E+04 4.76E+04 5.65E+04 4.48E+04 2.14E+04 2.53E+04 2.55E+04 2.68E+04 3.51E+04 2.74E+05 1.18E+05 1.49E+05 1.52E+05 1.82E+05 1.06E+04 7.70E+03 3.80E+04 2.49E+04 6.31E+03 2.21E+04 2.03E+04 3.47E+04 3.10E+04 2.22E+04 1.17E+05 1.38E+05 1.27E+05 5.81E+04 5.94E+04 1.48E+04 8.98E+03 1.72E+04 6.30E+03 1.51E+04 1.97E+04 1.83E+04 2.66E+04 7.82E+04 2.79E+04 Formiminoglutamic Acid 6.51E+04 6.69E+04 5.25E+04 5.09E+04 5.79E+04 2.24E+04 3.44E+04 5.22E+04 4.71E+04 2.73E+04 2.62E+04 2.86E+04 4.10E+04 4.32E+04 4.03E+04 1.29E+05 6.31E+04 5.91E+04 4.55E+04 6.27E+04 5.89E+03 7.41E+03 3.76E+04 3.73E+04 7.90E+03 2.26E+04 2.78E+04 2.29E+04 2.81E+04 2.72E+04 6.28E+04 6.42E+04 7.51E+04 6.10E+04 4.66E+04 6.10E+04 2.66E+04 6.06E+04 1.80E+04 4.69E+04 2.81E+04 3.07E+04 2.77E+04 4.35E+04 3.19E+04 4-Acetamido-2-amino-6-nitrotoluene 5.47E+04 7.79E+04 4.20E+04 7.46E+04 5.95E+04 1.33E+04 1.54E+04 3.02E+04 2.80E+04 1.84E+04 1.33E+04 1.28E+04 1.89E+04 1.80E+04 1.97E+04 1.73E+05 8.06E+04 4.71E+04 3.65E+04 5.94E+04 5.80E+03 5.42E+03 1.80E+04 2.09E+04 5.86E+03 1.17E+04 1.44E+04 1.24E+04 1.58E+04 1.52E+04 3.80E+04 3.54E+04 4.34E+04 3.99E+04 3.46E+04 2.91E+04 1.35E+04 4.90E+04 8.25E+03 3.82E+04 1.42E+04 8.96E+03 7.10E+03 1.71E+04 1.27E+04 L-alpha-lysophosphatidylcholine 7.40E+03 5.51E+03 3.15E+04 1.04E+04 1.11E+04 3.87E+04 5.04E+04 4.21E+04 4.13E+04 4.75E+04 6.18E+04 4.39E+04 6.98E+04 1.18E+05 7.83E+04 4.18E+04 1.05E+04 1.22E+04 1.08E+04 1.22E+04 1.24E+04 1.47E+04 3.65E+04 4.30E+04 1.97E+04 1.23E+04 1.56E+04 4.63E+04 2.49E+04 2.92E+04 1.36E+04 1.35E+04 1.46E+04 3.77E+03 8.54E+03 5.89E+04 2.77E+04 4.94E+04 2.26E+04 2.83E+04 3.34E+04 2.27E+04 2.31E+04 3.57E+04 2.26E+04 1-arachidonoyl-sn-glycero-3-phosphocholine 6.47E+04 3.69E+04 1.19E+05 5.45E+04 6.18E+04 1.69E+05 1.79E+05 1.32E+05 1.32E+05 2.30E+05 1.77E+05 1.19E+05 1.90E+05 3.16E+05 1.98E+05 2.30E+05 5.94E+04 4.74E+04 4.96E+04 3.31E+04 3.52E+04 4.28E+04 1.09E+05 1.07E+05 4.59E+04 4.11E+04 3.88E+04 1.07E+05 7.91E+04 7.51E+04 4.44E+04 4.05E+04 3.25E+04 1.99E+04 3.14E+04 1.63E+05 5.54E+04 1.22E+05 7.07E+04 6.69E+04 6.20E+04 5.11E+04 7.50E+04 1.05E+05 6.88E+04 PEG-4 5.09E+04 4.13E+04 1.63E+04 4.92E+04 2.69E+04 4.58E+04 3.82E+04 5.61E+04 5.37E+04 4.54E+04 6.79E+04 2.73E+04 6.70E+04 3.57E+04 3.86E+04 8.34E+04 2.28E+04 3.92E+04 2.91E+04 1.99E+04 2.75E+04 2.59E+04 6.39E+04 4.87E+04 1.72E+04 3.57E+04 3.24E+04 3.55E+04 4.87E+04 3.90E+04 5.75E+03 9.28E+03 1.12E+04 4.06E+03 1.08E+04 4.85E+04 2.09E+04 3.90E+04 2.25E+04 2.79E+04 2.01E+04 1.25E+04 1.63E+04 1.73E+04 1.24E+04 1-(sn-glycero-3-phospho)-1D-myo-inositol 1.74E+05 1.59E+05 1.51E+05 1.39E+05 1.34E+05 1.86E+04 2.10E+04 3.41E+04 3.07E+04 2.31E+04 1.16E+04 1.72E+04 1.66E+04 2.09E+04 1.75E+04 4.57E+05 1.63E+05 1.12E+05 1.06E+05 1.23E+05 1.51E+04 1.55E+04 5.59E+04 2.08E+04 2.09E+04 5.15E+04 5.37E+04 4.44E+04 5.19E+04 3.56E+04 6.92E+04 8.36E+04 1.03E+05 8.71E+04 7.48E+04 4.13E+04 1.88E+04 4.87E+04 1.47E+04 4.28E+04 4.30E+04 4.23E+04 3.76E+04 6.75E+04 3.92E+04 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB Deanol HMDB0032231 N(1)-acetylspermidine HMDB0001276 Creatinine HMDB0000562 Uridine monophosphate HMDB0000288 3-Methylcyclopentene HMDB0031544 2-methylbutyrylcarnitine HMDB0000378 Pyrogallol HMDB0013674 .alpha.-Aminoadipic acid HMDB0000510 3-Phenylpropanoic acid HMDB0000764 GUDCA HMDB0000708 DL-Lysine HMDB0142894 Acetylhistamine HMDB0013253 DL-Carnitine HMDB00062 asn-lys HMDB0028736 Diethylamine HMDB0041878 ACPC HMDB0036458 g-Butyrobetaine HMDB0006831 2-Amino-3-(1H-imidazol-4-yl)propanal HMDB0012234 Phenazone HMDB0015503 2-(Diethylamino)ethanol HMDB0033971 Indole-3-acetaldehyde HMDB0001190 5-methylthioribose HMDB0001087 Adenine HMDB0000034 Nudifloramide HMDB0004193 DL-Glutamic acid HMDB0060475 Trimethylamine N-oxide HMDB0000925 L-Hexanoylcarnitine HMDB0000756 L-(+)-Aspartic acid HMDB00191 methionine S-oxide HMDB0002005 Cytosine HMDB0000630 1D-myo-Inositol 1,2-cyclic phosphate HMDB01125 1-Octadecyl (2Z)-2-butenedioate HMDB0038073 Pentahomoserine HMDB0031658 felbamate HMDB0015084 dimethylformamide HMDB0001888 CMP-Neu5Ac HMDB0001176 Dodecanedioic acid HMDB0000623 Spermic acid HMDB13075 2-Acetamidohexanedioic acid HMDB0062715 glu-thr HMDB0028829 1-Oleoyl-rac-glycerol HMDB0094684 DL-Citrulline HMDB00904 MFCD05863969 HMDB0011538 D-(-)-3-Phosphoglyceric acid HMDB0060180 Methylol Dimethylhydantoin HMDB0031670 3-Hydroxy-5, 8-tetradecadiencarnitine HMDB0013332 DL-Homocysteine HMDB0000742 Lyso-PAF C-18 HMDB0011149 Xanthosine HMDB0000299 O-succinylcarnitine HMDB0255869 DL-Ornithine HMDB32455 Homoanserine HMDB0005767 glyceraldehyde 3-phosphate HMDB0001112 Fructose 1-phosphate HMDB0060467 Nicotinamide HMDB0001406 C4-Carnitine HMDB0000062 Spaglumic acid HMDB0255414 lys-leu HMDB0028955 Platelet-activating factor HMDB0062195 Octyl gallate HMDB0033375 13Z,16Z-docosadienoic acid HMDB0062219 Adenylthiomethylpentose HMDB0001173 GDP-alpha-D-mannose HMDB01163 cuscohygrine HMDB0030290 Biacetyl HMDB0003407 gamma-Aminobutyric acid HMDB0000112 N6,N6,N6-Trimethyl-L-lysine HMDB0001325 2-Isopropyl-3-methoxypyrazine HMDB0040340 Indoleacrylic acid HMDB0000734 4-Oxo-O-phosphonohomoserine HMDB0012250 Creatine HMDB0000064 GlcNAc-6-P HMDB0001062 FZ7700000 HMDB0000921 propionylcarnitine HMDB0000824 Glyceryl phosphate HMDB0000126 D-Sedoheptulose 7-phosphate HMDB0001068 MFCD00036904 HMDB0010382 N6-METHYLLYSINE HMDB0002038 3-hydroxyhexadecanoylcarnitine HMDB13336 MFCD00133435 HMDB0002815 Phosphoenolpyruvic acid HMDB0000263 (S,S)-2,6-diaminopimelic acid HMDB0001370 Tiglylcarnitine HMDB0002366 Furfural HMDB0032914 2,4-Diamino-6-nitrotoluene HMDB0060362 Epiguanine HMDB0000897 ALA-PRO HMDB0028695 Hypoxanthin HMDB0000157 Homocitrulline HMDB0000679 3,7,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one HMDB0036156 carnosine HMDB0000033 1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine HMDB0011151 DOA HMDB0040270 N-Acetylvaline HMDB0011757 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) HMDB0010397 Glutarylcarnitine HMDB0013130 Phenethylamine HMDB0012275 C8-Carnitine HMDB0000791 L-(+)-Valine HMDB00883 1-Oleoyl-2-Stearoyl-sn-Glycero-3-Phosphocholine HMDB08102 benzoquinone HMDB03364 asn-val HMDB28744 Lysylvaline HMDB28964 Adenosine HMDB00050 carglumic acid HMDB0015673 1,2-Dioleoyl-sn-glycero-3-PE HMDB0009059 Pyridoxal HMDB0001545 Leu-pro HMDB0011175 S-Adenosyl-L-homocysteine HMDB0000939 (10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid HMDB35919 putrescine HMDB0001414 Amphetamine HMDB0014328 2-Isobutyl-3-methoxypyrazine HMDB0031860 bilirubin HMDB0000054 N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine HMDB0000489 linatine HMDB38516 Acetylcarnitine HMDB0000201 2-Aminoethyl (2R)-3-[(1Z)-1-hexadecen-1-yloxy]-2-hydroxypropyl hydrogen phosphate HMDB11152 8-hydroxy-deoxyguanosine HMDB0003333 N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine HMDB34912 Guanidinosuccinic acid HMDB0003157 1-Stearoyl-2-hydroxy-sn-glycero-3-PE HMDB0011130 theaspirane HMDB0036823 PC HMDB0001252 KYNURAMINE HMDB12246 MFCD00065857 HMDB0006059 N,N-dimethylarginine HMDB0001539 L-Histidine HMDB00177 [(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methyl (2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl dihydrogen diphosphate HMDB0006336 EUGENOL ISOVALERATE HMDB0034123 Inosinic acid HMDB0000175 2,4-Diaminotoluene HMDB0041799 glu-ser HMDB0028828 Formiminoglutamic Acid HMDB0000854 4-Acetamido-2-amino-6-nitrotoluene HMDB0060384 L-alpha-lysophosphatidylcholine HMDB10379 1-arachidonoyl-sn-glycero-3-phosphocholine HMDB0010395 PEG-4 HMDB0094708 1-(sn-glycero-3-phospho)-1D-myo-inositol HMDB11649 METABOLITES_END #END