#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