#METABOLOMICS WORKBENCH yohei57jp_20241209_011357 DATATRACK_ID:5444 STUDY_ID:ST003626 ANALYSIS_ID:AN005956 PROJECT_ID:PR002239
VERSION             	1
CREATED_ON             	December 12, 2024, 5:31 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic profile of human regulatory T cells.
PR:PROJECT_SUMMARY               	Regulatory T cells (Tregs) are characterized by stable FOXP3 expression and
PR:PROJECT_SUMMARY               	controlling immune response by suppressive activity. Unique metabolic properties
PR:PROJECT_SUMMARY               	of Tregs are shown such as reduced glycolysis and increased oxidative
PR:PROJECT_SUMMARY               	phosphorylation. We have combined transcriptomics, metabolomics and lipidomics
PR:PROJECT_SUMMARY               	to dissect metabolic dynamics of Tregs upon activation. Combined metabolomic and
PR:PROJECT_SUMMARY               	lipidomic analysis showed that freshly isolated Tregs have unique metabolomic
PR:PROJECT_SUMMARY               	property, on the other hand, activated Tregs have unique lipidomic property.
PR:PROJECT_SUMMARY               	Interestingly, activated Tregs contained omega-3 polyunsaturated fatty acids
PR:PROJECT_SUMMARY               	(PUFA) enriched diglycerides and triglycerides.
PR:INSTITUTE                     	The Jikei University School of Medicine
PR:LAST_NAME                     	Sato
PR:FIRST_NAME                    	Yohei
PR:ADDRESS                       	3-25-8 Nishishinbashi
PR:EMAIL                         	yoheisatoo@gmail.com
PR:PHONE                         	+81-3-3433-1111
#STUDY
ST:STUDY_TITLE                   	Metabolomic profile of human regulatory T cells.
ST:STUDY_SUMMARY                 	Regulatory T cells (Tregs) are characterized by stable FOXP3 expression and
ST:STUDY_SUMMARY                 	controlling immune response by suppressive activity. Unique metabolic properties
ST:STUDY_SUMMARY                 	of Tregs are shown such as reduced glycolysis and increased oxidative
ST:STUDY_SUMMARY                 	phosphorylation. We have combined transcriptomics, metabolomics and lipidomics
ST:STUDY_SUMMARY                 	to dissect metabolic dynamics of Tregs upon activation. Combined metabolomic and
ST:STUDY_SUMMARY                 	lipidomic analysis showed that freshly isolated Tregs have unique metabolomic
ST:STUDY_SUMMARY                 	property, on the other hand, activated Tregs have unique lipidomic property.
ST:STUDY_SUMMARY                 	Interestingly, activated Tregs contained omega-3 polyunsaturated fatty acids
ST:STUDY_SUMMARY                 	(PUFA) enriched diglycerides and triglycerides.
ST:INSTITUTE                     	The Jikei University School of Medicine
ST:LAST_NAME                     	Sato
ST:FIRST_NAME                    	Yohei
ST:ADDRESS                       	3-25-8 Nishishinbashi
ST:EMAIL                         	yoheisatoo@gmail.com
ST:PHONE                         	+81-3-3433-1111
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	Teff1	Group:T-cells(Teff) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Teff2	Group:T-cells(Teff) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Teff3	Group:T-cells(Teff) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Treg1	Group:T-cells(Treg) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Treg2	Group:T-cells(Treg) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Treg3	Group:T-cells(Treg) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Activated Teff1	Group:Activated T-cells(Teff) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Activated Teff2	Group:Activated T-cells(Teff) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Activated Teff3	Group:Activated T-cells(Teff) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Activated Treg1	Group:Activated T-cells(Treg) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Activated Treg2	Group:Activated T-cells(Treg) | Sample source:-	
SUBJECT_SAMPLE_FACTORS           	-	Activated Treg3	Group:Activated T-cells(Treg) | Sample source:-	
#COLLECTION
CO:COLLECTION_SUMMARY            	Human regulatory T cells were sorted according to the CD4+CD25+CD127-
CO:COLLECTION_SUMMARY            	populations by flow cytometry. Human effector T cells were sorted according to
CO:COLLECTION_SUMMARY            	the CD4+CD25-CD127+ populations by flow cytometry. Cells were directly sorted in
CO:COLLECTION_SUMMARY            	RPMI medium supplemented with 10% FBS. Spin down the collected cells and cell
CO:COLLECTION_SUMMARY            	pellets were stored at -80C.
CO:SAMPLE_TYPE                   	T-cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Human regulatory T cells were sorted and activated overnight by CD3/CD28/CD2
TR:TREATMENT_SUMMARY             	stimulation in the presence of 100U/ml recombinant human IL-2.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	After culturing the regulatory T cells, the medium was removed and washed twice
SP:SAMPLEPREP_SUMMARY            	with mannitol (WAKO pure chemical). A methanol (WAKO pure chemical) solution was
SP:SAMPLEPREP_SUMMARY            	added and stirred. Milli-Q water containing 10 μM of an internal standard (HMT,
SP:SAMPLEPREP_SUMMARY            	Patent No. 6173667) was added and stirred, and centrifuged (2,300 × g, 4°C, 5
SP:SAMPLEPREP_SUMMARY            	min) (Patent No. 6173667). After centrifugation, the extract was transferred to
SP:SAMPLEPREP_SUMMARY            	an ultrafiltration tube (Ultrafree MC PLHCC, HMT, centrifugal filter unit 5
SP:SAMPLEPREP_SUMMARY            	kDa). This was centrifuged (9,100 × g, 4°C) and subjected to ultrafiltration.
SP:SAMPLEPREP_SUMMARY            	The filtrate was dried and dissolved in Milli-Q water again for measurement.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	Fused silica capillary i.d. 50 um x 80cm
CH:SOLVENT_A                     	Cation Buffer Solution (p/n:H3301-1001)
CH:SOLVENT_B                     	N/A
CH:FLOW_GRADIENT                 	N/A
CH:FLOW_RATE                     	N/A
CH:COLUMN_TEMPERATURE            	N/A
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6230 TOF
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	CE-TOFMS(Basic) positive(Cation) mode. The detected peaks were matched and
MS:MS_COMMENTS                   	searched against all substances registered in the HMT metabolite library based
MS:MS_COMMENTS                   	on the m/z and MT values. The search tolerance was set to ± 0.5 min for MT and
MS:MS_COMMENTS                   	± 10 ppm for m/z. Mass error (ppm) = (Actual value – theoretical value)/
MS:MS_COMMENTS                   	Actual value×106 For substances with molecular weights of 100 or less and some
MS:MS_COMMENTS                   	substances expected to be present in large amounts in the sample, the tolerance
MS:MS_COMMENTS                   	was set wider than the above conditions and the search was performed. In
MS:MS_COMMENTS                   	addition, if the candidates could not be narrowed down and the same candidate
MS:MS_COMMENTS                   	metabolite was assigned to multiple peaks, a branch number was added and the
MS:MS_COMMENTS                   	list was displayed. The target metabolites were analyzed. The calibration curve
MS:MS_COMMENTS                   	was made using peak areas corrected by the internal standard substance, and the
MS:MS_COMMENTS                   	concentration was calculated for each substance with a single calibration of 100
MS:MS_COMMENTS                   	μM (internal standard substance 200 μM).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	arbitrary number
MS_METABOLITE_DATA_START
Samples	Teff1	Teff2	Teff3	Treg1	Treg2	Treg3	Activated Teff1	Activated Teff2	Activated Teff3	Activated Treg1	Activated Treg2	Activated Treg3
Factors	Group:T-cells(Teff) | Sample source:-	Group:T-cells(Teff) | Sample source:-	Group:T-cells(Teff) | Sample source:-	Group:T-cells(Treg) | Sample source:-	Group:T-cells(Treg) | Sample source:-	Group:T-cells(Treg) | Sample source:-	Group:Activated T-cells(Teff) | Sample source:-	Group:Activated T-cells(Teff) | Sample source:-	Group:Activated T-cells(Teff) | Sample source:-	Group:Activated T-cells(Treg) | Sample source:-	Group:Activated T-cells(Treg) | Sample source:-	Group:Activated T-cells(Treg) | Sample source:-
Urea	2.0E+00	2.0E+00	2.1E+00	2.3E+00	2.2E+00	2.4E+00	9.2E-01	9.2E-01	9.4E-01	8.8E-01	8.9E-01	8.5E-01
Ethanolamine	2.0E-02	1.7E-02	2.2E-02	2.3E-02	3.5E-02	3.2E-02	1.5E-02	1.3E-02	1.4E-02	1.3E-02	1.4E-02	1.3E-02
Gly	7.3E-01	8.0E-01	7.7E-01	9.4E-01	8.9E-01	9.0E-01	3.4E-01	3.4E-01	3.4E-01	3.2E-01	3.3E-01	3.4E-01
Trimethylamine N-oxide	1.4E-02	1.6E-02	1.4E-02	1.6E-02	1.8E-02	1.8E-02	5.1E-03	5.9E-03	7.8E-03	5.3E-03	4.8E-03	7.0E-03
Piperidine	1.5E-03	2.6E-03	1.7E-03	1.7E-03	N.D.	1.9E-03	8.8E-04	1.1E-03	1.6E-03	6.7E-04	1.2E-03	1.0E-03
Morpholine	N.D.	3.3E-03	N.D.	N.D.	N.D.	N.D.	7.8E-04	N.D.	N.D.	N.D.	N.D.	N.D.
Putrescine	1.6E-03	N.D.	1.8E-03	3.2E-03	1.7E-03	2.3E-03	1.9E-03	2.9E-03	2.9E-03	2.4E-03	2.1E-03	2.9E-03
β-Ala	2.3E-02	2.4E-02	2.4E-02	3.0E-02	2.5E-02	2.8E-02	1.5E-02	1.3E-02	1.6E-02	1.4E-02	1.3E-02	1.4E-02
Ala	8.6E-01	9.4E-01	9.0E-01	1.0E+00	9.8E-01	1.1E+00	3.6E-01	3.6E-01	3.7E-01	3.5E-01	3.5E-01	3.5E-01
Sarcosine	1.0E-02	9.4E-03	3.8E-03	9.1E-03	6.1E-03	1.3E-02	1.9E-03	N.D.	N.D.	4.1E-03	3.6E-03	N.D.
2-Amino-2-methyl-1-propanol	N.D.	N.D.	N.D.	1.3E-03	N.D.	1.2E-03	N.D.	N.D.	1.2E-03	N.D.	1.1E-03	N.D.
Dimethylaminoethanol	7.8E-03	1.0E-02	9.0E-03	1.0E-02	1.1E-02	1.0E-02	6.6E-03	6.2E-03	6.9E-03	5.9E-03	5.9E-03	6.2E-03
Glycerol	1.6E+00	7.8E-01	1.2E+00	3.5E+00	2.7E+00	2.5E+00	4.0E-01	4.9E-01	3.3E-01	4.9E-01	4.1E-01	3.8E-01
N,N-Dimethylglycine	1.1E-02	1.1E-02	1.2E-02	1.2E-02	1.3E-02	1.5E-02	4.3E-03	5.6E-03	4.2E-03	3.2E-03	3.2E-03	3.5E-03
GABA	N.D.	N.D.	N.D.	5.1E-03	N.D.	N.D.	4.0E-03	4.0E-03	2.8E-03	3.5E-03	3.5E-03	3.6E-03
2-Aminobutyric acid"	4.8E-02	4.9E-02	4.8E-02	5.7E-02	5.3E-02	5.2E-02	1.8E-02	1.9E-02	1.8E-02	1.8E-02	1.9E-02	1.9E-02
3-Aminoisobutyric acid	N.D.	N.D.	N.D.	3.4E-03	N.D.	5.9E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Choline	5.7E-01	6.8E-01	7.0E-01	7.3E-01	7.8E-01	8.6E-01	2.4E-01	2.4E-01	2.7E-01	2.3E-01	2.1E-01	2.7E-01
Ser	1.3E+00	1.4E+00	1.3E+00	1.6E+00	1.5E+00	1.6E+00	5.7E-01	5.9E-01	5.9E-01	5.4E-01	5.3E-01	5.6E-01
Diethanolamine	2.5E-02	4.5E-02	2.8E-02	4.3E-02	5.1E-02	1.3E-01	2.1E-02	1.5E-02	3.5E-02	1.9E-02	2.0E-02	2.4E-02
Hypotaurine	1.7E-02	1.7E-02	1.9E-02	2.6E-02	2.7E-02	3.1E-02	9.2E-03	7.4E-03	8.4E-03	9.2E-03	9.3E-03	7.8E-03
Histamine	3.9E-03	5.3E-03	6.4E-03	7.6E-03	7.9E-03	1.0E-02	N.D.	N.D.	N.D.	5.3E-04	7.3E-04	4.3E-04
Uracil	6.7E-03	7.4E-03	5.2E-03	9.0E-03	6.7E-03	7.7E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Creatinine	2.6E-01	2.6E-01	2.8E-01	3.0E-01	3.0E-01	3.2E-01	9.8E-02	1.0E-01	1.0E-01	9.2E-02	9.7E-02	9.0E-02
3-Amino-2-piperidone	1.1E-03	N.D.	1.6E-03	1.6E-03	1.8E-03	1.9E-03	8.3E-04	N.D.	1.6E-03	9.2E-04	N.D.	9.7E-04
Pro	1.5E+00	1.7E+00	1.7E+00	1.8E+00	1.8E+00	2.0E+00	6.2E-01	7.0E-01	6.8E-01	6.1E-01	6.3E-01	6.6E-01
Guanidoacetic acid	2.8E-03	3.4E-03	4.0E-03	3.5E-03	3.1E-03	3.2E-03	1.5E-03	1.4E-03	1.3E-03	1.5E-03	1.4E-03	1.2E-03
Betaine	3.2E-01	3.3E-01	3.3E-01	4.0E-01	3.6E-01	4.0E-01	1.4E-01	1.3E-01	1.3E-01	1.3E-01	1.3E-01	1.2E-01
Val	2.3E+00	2.5E+00	2.5E+00	2.8E+00	2.8E+00	3.0E+00	9.5E-01	9.7E-01	1.0E+00	9.2E-01	9.2E-01	9.8E-01
Thr	9.7E-01	1.1E+00	1.1E+00	1.2E+00	1.2E+00	1.2E+00	4.5E-01	4.3E-01	4.4E-01	4.3E-01	4.3E-01	4.3E-01
2-Methylserine	2.8E-02	N.D.	1.5E-02	1.6E-02	1.8E-02	1.5E-02	1.8E-03	N.D.	N.D.	1.6E-03	N.D.	N.D.
4-Hydroxyphenethyl alcohol_-H2O	2.5E-02	3.5E-02	2.5E-02	3.2E-02	4.0E-02	2.8E-02	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocarnosine_divalent"	1.4E-03	N.D.	N.D.	2.5E-03	1.8E-03	3.1E-03	N.D.	N.D.	1.3E-03	N.D.	N.D.	N.D.
2-Amino-2-(hydroxymethyl)-1,3-propanediol	4.7E-03	5.2E-03	3.2E-03	6.5E-03	4.4E-03	5.9E-03	1.6E-03	1.3E-03	9.7E-03	3.4E-03	3.4E-03	2.8E-03
Nicotinamide"	8.1E-02	7.6E-02	7.8E-02	8.8E-02	8.0E-02	9.1E-02	3.3E-02	3.4E-02	3.3E-02	3.4E-02	3.3E-02	3.2E-02
Taurine	1.6E-01	1.7E-01	1.9E-01	2.2E-01	2.4E-01	2.6E-01	9.5E-03	9.4E-03	1.1E-02	1.0E-02	1.3E-02	1.3E-02
Phloroglucinol	7.5E-01	8.0E-01	8.8E-01	8.5E-01	9.1E-01	1.0E+00	5.3E-02	6.1E-02	6.3E-02	5.9E-02	6.3E-02	5.6E-02
5-Amino-3,4-dihydro-2H-pyrrole-2-carboxylic acid	4.1E-02	4.0E-02	4.0E-02	4.7E-02	4.1E-02	4.5E-02	1.2E-02	1.3E-02	1.1E-02	1.1E-02	1.2E-02	1.0E-02
4-Oxopyrrolidine-2-carboxylic acid	2.1E-02	2.5E-02	2.5E-02	3.0E-02	2.3E-02	3.2E-02	1.2E-02	1.1E-02	1.2E-02	1.3E-02	1.1E-02	1.1E-02
1-Aminocyclopentanecarboxylic acid	2.1E-02	2.1E-02	2.0E-02	2.6E-02	2.3E-02	2.5E-02	8.0E-03	8.2E-03	8.2E-03	7.7E-03	8.4E-03	7.0E-03
Pipecolic acid	N.D.	2.0E-03	N.D.	1.7E-03	2.7E-03	N.D.	8.8E-04	8.6E-04	N.D.	7.2E-04	N.D.	N.D.
Hydroxyproline	1.2E+00	1.3E+00	1.2E+00	1.4E+00	1.3E+00	1.4E+00	4.9E-01	4.7E-01	4.6E-01	4.5E-01	4.5E-01	4.4E-01
Creatine	4.6E-01	4.3E-01	4.2E-01	5.0E-01	4.6E-01	4.5E-01	1.7E-01	1.6E-01	1.4E-01	1.4E-01	1.4E-01	1.4E-01
Ile	4.6E+00	5.6E+00	5.5E+00	6.2E+00	5.5E+00	7.0E+00	2.2E+00	2.1E+00	2.3E+00	2.0E+00	2.0E+00	2.2E+00
Leu	5.7E+00	6.7E+00	6.8E+00	7.3E+00	6.4E+00	7.6E+00	2.3E+00	2.2E+00	2.5E+00	2.2E+00	2.2E+00	2.4E+00
Asn	1.6E+00	1.7E+00	1.7E+00	1.9E+00	1.9E+00	2.0E+00	6.8E-01	6.9E-01	6.7E-01	6.3E-01	6.4E-01	6.4E-01
Ornithine	4.0E-01	4.2E-01	4.3E-01	4.8E-01	4.8E-01	4.9E-01	3.0E-01	3.6E-01	3.4E-01	3.3E-01	3.4E-01	3.1E-01
Thiaproline	1.6E-01	1.7E-01	1.7E-01	2.0E-01	1.6E-01	2.1E-01	7.7E-02	5.2E-02	7.9E-02	7.9E-02	6.2E-02	7.4E-02
Asp	1.2E+00	1.3E+00	1.3E+00	1.5E+00	1.4E+00	1.4E+00	4.9E-01	4.7E-01	4.8E-01	4.7E-01	4.8E-01	4.6E-01
Acetanilide	N.D.	2.1E-03	N.D.	2.8E-03	N.D.	2.8E-03	9.0E-04	N.D.	N.D.	1.2E-03	9.4E-04	N.D.
Hypoxanthine	5.6E-02	6.4E-02	5.6E-02	6.7E-02	6.6E-02	6.6E-02	1.8E-02	1.7E-02	1.9E-02	1.7E-02	1.8E-02	1.7E-02
p-Aminobenzoic acid	2.9E-02	3.1E-02	3.3E-02	3.3E-02	3.3E-02	3.6E-02	1.1E-02	1.2E-02	1.2E-02	9.7E-03	1.1E-02	1.1E-02
Urocanic acid	N.D.	N.D.	N.D.	9.7E-04	N.D.	N.D.	7.8E-04	N.D.	1.9E-03	9.2E-04	1.8E-03	2.0E-03
1H-Imidazole-4-propionic acid	1.1E-03	1.5E-03	1.0E-03	1.0E-03	N.D.	1.2E-03	4.0E-04	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methyl-4-imidazoleacetic acid	4.5E-03	5.3E-03	3.4E-03	5.0E-03	5.2E-03	5.1E-03	1.5E-03	1.6E-03	2.3E-03	2.1E-03	1.9E-03	1.4E-03
Crotonic acid betaine	1.7E-03	1.1E-03	1.9E-03	1.9E-03	N.D.	2.3E-03	N.D.	N.D.	N.D.	6.8E-04	N.D.	3.8E-04
Stachydrine	2.3E-03	1.9E-03	N.D.	3.7E-03	2.9E-03	3.7E-03	N.D.	N.D.	N.D.	N.D.	N.D.	9.4E-04
4-Guanidinobutyric acid	N.D.	1.5E-03	1.6E-03	2.0E-03	N.D.	1.7E-03	8.5E-04	9.1E-04	N.D.	9.2E-04	1.3E-03	1.0E-03
γ-Butyrobetaine	1.2E-02	9.5E-03	9.5E-03	1.3E-02	1.3E-02	1.2E-02	3.2E-03	3.5E-03	3.2E-03	3.1E-03	3.6E-03	2.7E-03
Spermidine	5.3E-02	5.0E-02	4.8E-02	7.8E-02	7.6E-02	7.5E-02	8.5E-03	9.8E-03	1.2E-02	8.1E-03	9.1E-03	9.8E-03
Glycylsarcosine	3.6E-03	N.D.	3.5E-03	5.2E-03	4.0E-03	N.D.	1.4E-03	N.D.	1.8E-03	1.2E-03	1.6E-03	N.D.
Gln	7.7E+00	8.4E+00	8.4E+00	9.6E+00	9.5E+00	9.9E+00	2.7E+00	2.9E+00	3.0E+00	2.7E+00	2.6E+00	2.9E+00
Lys	1.4E+00	1.5E+00	1.5E+00	1.7E+00	1.7E+00	1.8E+00	5.9E-01	6.0E-01	6.0E-01	5.5E-01	5.6E-01	5.9E-01
2-Methylthiazolidine-4-carboxylic acid	8.3E-03	7.3E-03	6.9E-03	7.2E-03	7.3E-03	7.0E-03	2.1E-03	2.4E-03	1.7E-03	1.5E-03	2.1E-03	1.6E-03
Glu	1.6E+00	1.8E+00	1.8E+00	2.1E+00	2.0E+00	2.1E+00	1.1E+00	1.1E+00	1.1E+00	1.0E+00	1.1E+00	1.1E+00
N-Acetylserine	2.2E-03	N.D.	N.D.	N.D.	4.1E-03	5.3E-03	2.0E-03	2.1E-03	2.5E-03	1.6E-03	N.D.	N.D.
Met	5.0E-01	6.2E-01	6.4E-01	7.2E-01	7.1E-01	7.3E-01	2.7E-01	2.3E-01	2.8E-01	2.5E-01	2.5E-01	2.5E-01
Triethanolamine	1.1E-03	2.5E-03	3.3E-03	9.4E-04	N.D.	2.9E-03	8.7E-04	N.D.	9.5E-04	8.7E-04	9.2E-04	6.7E-04
γ-Glu-Arg_divalent	1.5E-03	2.1E-03	2.0E-03	3.0E-03	2.0E-03	2.2E-03	9.0E-04	9.2E-04	1.3E-03	1.1E-03	1.2E-03	1.4E-03
Xanthine	3.2E-02	2.8E-02	3.0E-02	3.3E-02	3.4E-02	3.7E-02	1.2E-02	1.5E-02	1.3E-02	1.2E-02	1.1E-02	1.2E-02
Dopamine"	2.6E-03	2.8E-03	3.6E-03	4.0E-03	2.1E-03	3.5E-03	1.2E-03	1.1E-03	1.1E-03	1.9E-03	1.7E-03	1.8E-03
His	6.7E-01	6.3E-01	7.3E-01	8.5E-01	8.3E-01	8.6E-01	3.0E-01	3.1E-01	2.9E-01	2.7E-01	2.8E-01	2.8E-01
N6-Methyllysine	1.3E-02	1.4E-02	1.2E-02	1.7E-02	1.5E-02	1.6E-02	5.5E-03	6.0E-03	4.8E-03	5.7E-03	6.0E-03	5.0E-03
O-Acetylhomoserine"	9.9E-03	1.1E-02	9.8E-03	1.1E-02	1.0E-02	1.1E-02	3.6E-03	3.5E-03	5.0E-03	4.3E-03	3.6E-03	3.6E-03
Carnitine	1.3E-01	1.3E-01	1.4E-01	1.7E-01	1.7E-01	1.8E-01	3.0E-02	2.9E-02	3.3E-02	2.9E-02	2.9E-02	2.8E-02
5-Hydroxylysine	2.9E-03	4.8E-03	3.7E-03	4.2E-03	4.4E-03	4.4E-03	1.6E-03	2.2E-03	1.6E-03	2.0E-03	1.9E-03	1.8E-03
S-Methylmethionine	1.1E-03	1.2E-03	1.4E-03	2.2E-03	1.4E-03	1.8E-03	5.4E-04	N.D.	N.D.	4.6E-04	7.1E-04	N.D.
Methionine sulfoxide	5.5E-02	4.8E-02	4.8E-02	6.1E-02	5.0E-02	5.4E-02	1.9E-02	2.0E-02	1.6E-02	1.7E-02	1.9E-02	1.7E-02
Phe	1.3E+00	1.4E+00	1.4E+00	1.6E+00	1.5E+00	1.6E+00	5.7E-01	5.6E-01	5.6E-01	5.3E-01	5.4E-01	5.4E-01
Pyridoxal	N.D.	N.D.	N.D.	7.1E-04	N.D.	8.0E-04	5.7E-04	N.D.	N.D.	4.1E-04	N.D.	7.1E-04
Pyridoxine	1.1E-01	1.1E-01	1.1E-01	1.3E-01	1.2E-01	1.3E-01	3.7E-02	3.9E-02	4.1E-02	3.7E-02	3.7E-02	3.6E-02
3-Methylhistidine"	5.5E-02	5.9E-02	5.8E-02	7.1E-02	6.1E-02	6.3E-02	2.2E-02	2.3E-02	2.5E-02	2.2E-02	2.3E-02	2.0E-02
N5-Ethylglutamine	2.8E-02	2.6E-02	2.6E-02	3.2E-02	2.8E-02	2.6E-02	1.3E-02	1.1E-02	1.1E-02	1.1E-02	1.1E-02	1.0E-02
Arg	6.9E+00	7.3E+00	6.6E+00	8.2E+00	8.4E+00	8.9E+00	2.6E+00	2.8E+00	2.7E+00	2.5E+00	2.6E+00	2.7E+00
Citrulline	6.1E-02	6.9E-02	7.3E-02	7.9E-02	7.7E-02	8.9E-02	2.9E-02	3.1E-02	3.1E-02	2.7E-02	2.9E-02	3.0E-02
Serotonin	1.1E-03	N.D.	9.9E-04	N.D.	N.D.	N.D.	1.1E-03	1.3E-03	1.2E-03	6.8E-04	9.8E-04	6.9E-04
Gluconolactone	3.2E-03	3.9E-03	3.4E-03	4.4E-03	4.2E-03	6.6E-03	N.D.	N.D.	N.D.	N.D.	1.4E-03	N.D.
Glucosamine	7.4E-03	9.6E-03	2.4E-02	1.1E-02	9.4E-03	2.6E-02	2.3E-03	2.0E-03	2.6E-03	1.8E-03	2.0E-03	2.4E-03
Tyr	8.5E-01	8.8E-01	8.3E-01	9.7E-01	9.1E-01	9.8E-01	3.5E-01	3.5E-01	3.5E-01	3.2E-01	3.4E-01	3.2E-01
Phosphorylcholine	6.2E-02	5.4E-02	6.4E-02	7.5E-02	7.4E-02	7.6E-02	4.3E-02	4.2E-02	4.3E-02	3.8E-02	4.1E-02	3.7E-02
N1-Acetylspermidine	N.D.	1.5E-03	1.5E-03	2.3E-03	2.5E-03	2.2E-03	4.3E-03	4.2E-03	4.3E-03	7.1E-03	6.6E-03	7.6E-03
N-Acetyllysine"	4.1E-03	3.5E-03	4.5E-03	4.0E-03	N.D.	3.6E-03	N.D.	N.D.	N.D.	1.7E-03	N.D.	N.D.
Nω-Methylarginine	2.0E-03	N.D.	N.D.	1.1E-03	N.D.	N.D.	3.1E-04	N.D.	N.D.	N.D.	N.D.	N.D.
Homoarginine	1.7E-02	1.7E-02	2.2E-02	2.3E-02	2.1E-02	2.4E-02	8.5E-03	8.5E-03	8.1E-03	8.0E-03	8.7E-03	7.5E-03
N6,N6,N6-Trimethyllysine	2.9E-02	3.1E-02	3.6E-02	3.4E-02	3.8E-02	3.7E-02	9.7E-03	1.0E-02	1.2E-02	8.9E-03	1.0E-02	9.5E-03
Homocitrulline	4.3E-03	4.3E-03	4.0E-03	4.0E-03	4.1E-03	4.4E-03	1.3E-03	1.6E-03	1.2E-03	1.2E-03	1.5E-03	1.3E-03
H-Asp(Gly-OH)-OH	1.6E-03	2.6E-03	2.5E-03	2.4E-03	2.6E-03	1.9E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
γ-Carboxyglutamic acid	3.0E-03	2.0E-03	2.9E-03	2.6E-03	N.D.	2.1E-03	6.4E-04	N.D.	N.D.	N.D.	N.D.	5.5E-04
11-Aminoundecanoic acid	1.6E-03	N.D.	N.D.	5.1E-03	2.9E-03	3.5E-03	2.1E-03	1.8E-03	1.8E-03	1.9E-03	2.2E-03	2.5E-03
ADMA	8.8E-03	8.4E-03	1.0E-02	1.1E-02	8.6E-03	1.1E-02	2.6E-03	3.5E-03	3.3E-03	2.6E-03	2.6E-03	2.7E-03
SDMA	1.0E-02	9.1E-03	1.1E-02	1.2E-02	8.7E-03	1.1E-02	4.0E-03	3.2E-03	3.1E-03	3.7E-03	3.1E-03	2.6E-03
Spermine	5.3E-02	5.0E-02	5.5E-02	6.8E-02	6.5E-02	7.1E-02	1.2E-03	N.D.	N.D.	1.2E-03	N.D.	1.1E-03
O-Acetylcarnitine	4.4E-02	4.6E-02	5.0E-02	5.6E-02	6.3E-02	7.2E-02	1.4E-02	1.6E-02	1.5E-02	1.3E-02	1.4E-02	1.5E-02
γ-Glu-Gly	N.D.	1.9E-03	8.2E-04	1.3E-03	N.D.	1.5E-03	8.4E-04	N.D.	N.D.	4.8E-04	N.D.	7.7E-04
Trp	2.1E-01	2.3E-01	2.2E-01	2.3E-01	2.6E-01	2.7E-01	8.6E-02	8.4E-02	8.3E-02	7.7E-02	8.0E-02	8.0E-02
Kynurenine	7.8E-03	7.4E-03	8.8E-03	8.4E-03	7.6E-03	7.9E-03	7.9E-03	6.7E-03	7.9E-03	8.9E-03	9.7E-03	8.7E-03
Glycerophosphorylethanolamine	2.1E-02	1.8E-02	2.0E-02	2.3E-02	2.3E-02	2.4E-02	6.3E-03	7.7E-03	7.2E-03	6.0E-03	7.5E-03	7.1E-03
Propionylcarnitine	1.6E-02	1.5E-02	1.8E-02	1.8E-02	1.9E-02	2.0E-02	4.0E-03	4.3E-03	4.2E-03	4.4E-03	4.3E-03	4.1E-03
N-Acetylmannosamine"	9.7E-03	6.8E-03	9.1E-03	1.2E-02	1.1E-02	8.7E-03	N.D.	N.D.	3.1E-03	2.0E-03	N.D.	1.9E-03
Cystathionine	5.0E-03	5.7E-03	5.2E-03	6.5E-03	6.0E-03	6.6E-03	2.2E-03	2.3E-03	2.6E-03	2.2E-03	2.3E-03	2.6E-03
Carnosine	1.4E-02	1.2E-02	1.6E-02	1.8E-02	1.8E-02	1.8E-02	7.6E-03	6.2E-03	7.3E-03	6.9E-03	6.4E-03	6.2E-03
2'-Deoxycytidine	1.6E-03	2.0E-03	1.6E-03	2.6E-03	2.0E-03	2.8E-03	7.6E-04	6.4E-04	N.D.	N.D.	6.5E-04	5.6E-04
Pro-Hyp	3.0E-02	2.3E-02	2.3E-02	2.6E-02	2.7E-02	2.4E-02	6.4E-03	5.8E-03	6.5E-03	6.1E-03	6.9E-03	7.2E-03
MG-H1	1.0E-03	N.D.	N.D.	1.0E-03	N.D.	N.D.	8.2E-04	N.D.	N.D.	6.3E-04	6.8E-04	8.1E-04
Butyrylcarnitine"	5.6E-03	4.7E-03	5.8E-03	5.7E-03	5.4E-03	8.6E-03	2.1E-03	1.6E-03	N.D.	2.0E-03	N.D.	N.D.
γ-Glu-Ser	N.D.	N.D.	N.D.	1.6E-03	N.D.	1.2E-03	N.D.	N.D.	N.D.	7.6E-04	N.D.	8.6E-04
N’-Formylkynurenine	N.D.	N.D.	1.6E-03	1.1E-03	1.6E-03	1.2E-03	1.6E-03	1.3E-03	1.2E-03	2.2E-03	1.8E-03	2.1E-03
N-(1-Deoxy-1-fructosyl)glycine	5.7E-03	6.8E-03	6.2E-03	5.9E-03	6.9E-03	8.7E-03	1.4E-03	N.D.	N.D.	N.D.	1.1E-03	N.D.
Cystine	6.1E-01	6.1E-01	6.1E-01	6.9E-01	7.2E-01	7.1E-01	2.6E-01	3.0E-01	2.9E-01	2.5E-01	2.6E-01	2.6E-01
Thymidine	4.7E-03	N.D.	5.9E-03	5.1E-03	5.5E-03	6.1E-03	1.6E-03	N.D.	N.D.	1.5E-03	N.D.	1.7E-03
Cytidine	1.5E-02	1.4E-02	1.4E-02	1.5E-02	1.3E-02	1.6E-02	3.7E-03	3.5E-03	3.7E-03	3.2E-03	3.6E-03	3.1E-03
Uridine	2.2E-02	1.8E-02	1.9E-02	2.5E-02	2.1E-02	2.1E-02	3.6E-03	4.0E-03	4.0E-03	3.2E-03	3.2E-03	4.0E-03
Isovalerylcarnitine	2.5E-03	2.2E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.5E-03	N.D.
γ-Glu-Val	4.7E-03	4.5E-03	4.2E-03	4.7E-03	3.3E-03	4.6E-03	1.8E-03	1.3E-03	1.8E-03	1.6E-03	1.1E-03	1.5E-03
γ-Glu-Thr	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	6.4E-04	N.D.	N.D.	N.D.	N.D.	N.D.
2'-O-Methylcytidine	N.D.	N.D.	N.D.	N.D.	1.6E-03	N.D.	5.4E-04	N.D.	N.D.	N.D.	N.D.	N.D.
Glycerophosphocholine	7.6E-02	4.6E-02	6.8E-02	7.2E-02	6.2E-02	6.3E-02	2.3E-02	2.5E-02	2.9E-02	2.8E-02	2.8E-02	2.5E-02
γ-Glu-Leu"	4.6E-03	4.7E-03	4.8E-03	5.4E-03	4.1E-03	4.4E-03	2.4E-03	2.5E-03	2.9E-03	1.8E-03	1.9E-03	2.1E-03
Thiamine	4.2E-02	3.6E-02	3.3E-02	3.5E-02	4.0E-02	3.8E-02	6.6E-03	1.1E-02	9.9E-03	6.4E-03	6.5E-03	7.2E-03
Adenosine	1.8E-03	2.2E-03	2.7E-03	1.8E-03	1.4E-03	1.7E-03	1.1E-03	1.5E-03	1.0E-03	8.9E-04	1.2E-03	1.1E-03
Inosine	2.8E-03	2.1E-03	1.8E-03	3.7E-03	4.7E-03	4.0E-03	N.D.	N.D.	N.D.	8.0E-04	N.D.	N.D.
γ-Glu-Gln	1.2E-02	1.1E-02	1.4E-02	1.2E-02	1.4E-02	1.4E-02	5.4E-03	5.8E-03	4.9E-03	4.4E-03	6.0E-03	3.8E-03
γ-Glu-Glu	N.D.	1.3E-03	1.8E-03	1.3E-03	N.D.	N.D.	1.1E-03	8.1E-04	N.D.	5.4E-04	9.7E-04	9.6E-04
N-(1-Deoxy-1-fructosyl)valine	1.7E-02	2.3E-02	2.0E-02	1.6E-02	1.6E-02	2.5E-02	2.8E-03	2.6E-03	4.5E-03	2.4E-03	2.7E-03	2.5E-03
N-(1-Deoxy-1-fructosyl)threonine	6.7E-03	1.0E-02	8.7E-03	7.1E-03	6.7E-03	9.1E-03	8.2E-04	N.D.	N.D.	N.D.	N.D.	7.7E-04
Gly-Pro-Hyp	1.4E-03	1.9E-03	1.6E-03	1.9E-03	N.D.	1.6E-03	N.D.	N.D.	N.D.	5.0E-04	N.D.	N.D.
Ophthalmic acid	N.D.	N.D.	N.D.	1.2E-03	1.5E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Argininosuccinic acid	5.8E-03	4.1E-03	4.6E-03	6.8E-03	5.1E-03	4.4E-03	2.3E-03	2.5E-03	2.1E-03	2.1E-03	2.5E-03	1.9E-03
N-(1-Deoxy-1-fructosyl)leucine	4.8E-02	7.9E-02	7.8E-02	5.5E-02	5.9E-02	8.7E-02	1.2E-02	9.9E-03	1.6E-02	8.3E-03	1.0E-02	9.9E-03
Streptomycin sulfate_+H2O_divalent	6.0E-01	6.5E-01	6.6E-01	6.5E-01	6.6E-01	7.4E-01	5.2E-02	5.2E-02	5.5E-02	3.6E-02	3.7E-02	3.6E-02
Glutathione (GSSG)_divalent	1.9E-02	1.8E-02	2.3E-02	3.0E-02	3.0E-02	2.8E-02	6.6E-03	5.9E-03	6.3E-03	9.1E-03	8.9E-03	7.3E-03
e-Fructoselysine	2.0E-02	3.8E-02	3.1E-02	1.7E-02	2.2E-02	3.4E-02	3.6E-03	2.4E-03	3.8E-03	2.3E-03	2.9E-03	3.1E-03
Fructosyllysine	1.1E-02	2.0E-02	1.9E-02	1.2E-02	1.3E-02	2.0E-02	2.4E-03	2.3E-03	2.3E-03	1.7E-03	1.4E-03	2.3E-03
Riboflavin	N.D.	N.D.	N.D.	1.8E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
S-Adenosylmethionine	6.6E-04	N.D.	N.D.	N.D.	N.D.	N.D.	7.0E-04	N.D.	N.D.	7.2E-04	N.D.	8.5E-04
Cysteine glutathione disulfide	1.1E-01	1.0E-01	1.1E-01	1.5E-01	1.3E-01	1.3E-01	3.7E-02	3.6E-02	4.0E-02	4.1E-02	4.4E-02	4.5E-02
Folic acid	3.5E-03	3.3E-03	3.4E-03	3.6E-03	3.0E-03	3.7E-03	1.4E-03	1.2E-03	N.D.	9.0E-04	1.4E-03	1.1E-03
CDP-ethanolamine	3.5E-03	2.5E-03	4.3E-03	4.6E-03	4.5E-03	4.3E-03	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Urea
Ethanolamine
Gly
Trimethylamine N-oxide
Piperidine
Morpholine
Putrescine
β-Ala
Ala
Sarcosine
2-Amino-2-methyl-1-propanol
Dimethylaminoethanol
Glycerol
N,N-Dimethylglycine
GABA
2-Aminobutyric acid"
3-Aminoisobutyric acid
Choline
Ser
Diethanolamine
Hypotaurine
Histamine
Uracil
Creatinine
3-Amino-2-piperidone
Pro
Guanidoacetic acid
Betaine
Val
Thr
2-Methylserine
4-Hydroxyphenethyl alcohol_-H2O
Homocarnosine_divalent"
2-Amino-2-(hydroxymethyl)-1,3-propanediol
Nicotinamide"
Taurine
Phloroglucinol
5-Amino-3,4-dihydro-2H-pyrrole-2-carboxylic acid
4-Oxopyrrolidine-2-carboxylic acid
1-Aminocyclopentanecarboxylic acid
Pipecolic acid
Hydroxyproline
Creatine
Ile
Leu
Asn
Ornithine
Thiaproline
Asp
Acetanilide
Hypoxanthine
p-Aminobenzoic acid
Urocanic acid
1H-Imidazole-4-propionic acid
1-Methyl-4-imidazoleacetic acid
Crotonic acid betaine
Stachydrine
4-Guanidinobutyric acid
γ-Butyrobetaine
Spermidine
Glycylsarcosine
Gln
Lys
2-Methylthiazolidine-4-carboxylic acid
Glu
N-Acetylserine
Met
Triethanolamine
γ-Glu-Arg_divalent
Xanthine
Dopamine"
His
N6-Methyllysine
O-Acetylhomoserine"
Carnitine
5-Hydroxylysine
S-Methylmethionine
Methionine sulfoxide
Phe
Pyridoxal
Pyridoxine
3-Methylhistidine"
N5-Ethylglutamine
Arg
Citrulline
Serotonin
Gluconolactone
Glucosamine
Tyr
Phosphorylcholine
N1-Acetylspermidine
N-Acetyllysine"
Nω-Methylarginine
Homoarginine
N6,N6,N6-Trimethyllysine
Homocitrulline
H-Asp(Gly-OH)-OH
γ-Carboxyglutamic acid
11-Aminoundecanoic acid
ADMA
SDMA
Spermine
O-Acetylcarnitine
γ-Glu-Gly
Trp
Kynurenine
Glycerophosphorylethanolamine
Propionylcarnitine
N-Acetylmannosamine"
Cystathionine
Carnosine
2'-Deoxycytidine
Pro-Hyp
MG-H1
Butyrylcarnitine"
γ-Glu-Ser
N’-Formylkynurenine
N-(1-Deoxy-1-fructosyl)glycine
Cystine
Thymidine
Cytidine
Uridine
Isovalerylcarnitine
γ-Glu-Val
γ-Glu-Thr
2'-O-Methylcytidine
Glycerophosphocholine
γ-Glu-Leu"
Thiamine
Adenosine
Inosine
γ-Glu-Gln
γ-Glu-Glu
N-(1-Deoxy-1-fructosyl)valine
N-(1-Deoxy-1-fructosyl)threonine
Gly-Pro-Hyp
Ophthalmic acid
Argininosuccinic acid
N-(1-Deoxy-1-fructosyl)leucine
Streptomycin sulfate_+H2O_divalent
Glutathione (GSSG)_divalent
e-Fructoselysine
Fructosyllysine
Riboflavin
S-Adenosylmethionine
Cysteine glutathione disulfide
Folic acid
CDP-ethanolamine
METABOLITES_END
#END