#METABOLOMICS WORKBENCH Elisa_Zubeldia_20220719_042035 DATATRACK_ID:3355 STUDY_ID:ST002236 ANALYSIS_ID:AN003648 PROJECT_ID:PR001426
VERSION             	1
CREATED_ON             	July 27, 2022, 9:45 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics approach to the study of food allergy
PR:PROJECT_SUMMARY               	This project focuses on the metabolomics study of different types of food
PR:PROJECT_SUMMARY               	allergy with various cohorts.
PR:INSTITUTE                     	Institute of Applied Molecular Medicine
PR:DEPARTMENT                    	Basic Medical Sciences. Faculty of Medicine
PR:LAST_NAME                     	Pérez-Gordo
PR:FIRST_NAME                    	Marina
PR:ADDRESS                       	Avda. Monteprincipe s/n 28668 Boadilla del Monte, Madrid, España
PR:EMAIL                         	marina.perezgordo@ceu.es
PR:PHONE                         	Tlf: 91 372 47 00 ext. 14675
#STUDY
ST:STUDY_TITLE                   	The impact of IgE in gut and serum metabolomes in a murine experimental model of
ST:STUDY_TITLE                   	allergic enteritis
ST:STUDY_TYPE                    	Case-control study
ST:STUDY_SUMMARY                 	The pathological mechanism of the gastrointestinal forms of food allergies is
ST:STUDY_SUMMARY                 	less understood in comparison to other clinical phenotypes, such as asthma, and
ST:STUDY_SUMMARY                 	anaphylaxis, partly due to difficulty in the access to intestinal tissues and
ST:STUDY_SUMMARY                 	because of a highly complex interplay between microbiota and intestinal mucosa.
ST:STUDY_SUMMARY                 	Importantly, a high level of IgE is a poor prognostic factor in gastrointestinal
ST:STUDY_SUMMARY                 	allergies. This study aimed to investigate how IgE influences the development of
ST:STUDY_SUMMARY                 	intestinal inflammation and the metabolome in allergic enteritis (AE), using IgE
ST:STUDY_SUMMARY                 	knock-in (IgEki) mice expressing high levels of IgE. Ovalbumin-sensitized and
ST:STUDY_SUMMARY                 	egg-white diet fed (OVA/EW) BALB/c WT mice developed moderate AE, whereas OVA/EW
ST:STUDY_SUMMARY                 	IgEki mice induced more aggravated intestinal inflammation with enhanced
ST:STUDY_SUMMARY                 	eosinophil accumulation.
ST:INSTITUTE                     	Institute of Applied Molecular Medicine
ST:LAST_NAME                     	Zubeldia-Varela
ST:FIRST_NAME                    	Elisa
ST:ADDRESS                       	Avda. Monteprincipe s/n 28668 Boadilla del Monte, Madrid, España
ST:EMAIL                         	elisa.zubeldiavarela@ceu.es
ST:PHONE                         	Tlf: 91 372 47 00 ext. 14675
ST:NUM_GROUPS                    	4 groups: BALB/c wild type (WT) and IgE knock-in mice (C.Ighg1tm1.1Pyu) in the
ST:NUM_GROUPS                    	BALB/c background, both sensitised and non-sensitised to ovalbumin.
ST:TOTAL_SUBJECTS                	29
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	IgEki (Only EW) 1	IgEki (Only EW) 1F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 1F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 1	IgEki (Only EW) 1S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 1S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 2	IgEki (Only EW) 2F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 2F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 2	IgEki (Only EW) 2S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 2S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 3	IgEki (Only EW) 3F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 3F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 3	IgEki (Only EW) 3S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 3S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 4	IgEki (Only EW) 4F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 4F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 4	IgEki (Only EW) 4S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 4S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 5	IgEki (Only EW) 5F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 5F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 5	IgEki (Only EW) 5S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 5S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 6	IgEki (Only EW) 6F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 6F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 6	IgEki (Only EW) 6S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 6S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 7	IgEki (Only EW) 7F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 7F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (Only EW) 7	IgEki (Only EW) 7S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=IgEki (Only EW) 7S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 1	IgEki (OVA_EW) 1F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 1F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 1	IgEki (OVA_EW) 1S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 1S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 2	IgEki (OVA_EW) 2F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 2F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 2	IgEki (OVA_EW) 2S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 2S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 3	IgEki (OVA_EW) 3F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 3F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 3	IgEki (OVA_EW) 3S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 3S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 4	IgEki (OVA_EW) 4F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 4F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 4	IgEki (OVA_EW) 4S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 4S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 5	IgEki (OVA_EW) 5F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 5F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 5	IgEki (OVA_EW) 5S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 5S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 6	IgEki (OVA_EW) 6F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 6F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 6	IgEki (OVA_EW) 6S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 6S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 7	IgEki (OVA_EW) 7F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 7F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 7	IgEki (OVA_EW) 7S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 7S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 8	IgEki (OVA_EW) 8F	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 8F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	IgEki (OVA_EW) 8	IgEki (OVA_EW) 8S	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=IgEki (OVA_EW) 8S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 1	WT (Only EW) 1F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 1F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 1	WT (Only EW) 1S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 1S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 2	WT (Only EW) 2F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 2F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 2	WT (Only EW) 2S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 2S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 3	WT (Only EW) 3F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 3F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 3	WT (Only EW) 3S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 3S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 4	WT (Only EW) 4F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 4F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 4	WT (Only EW) 4S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 4S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 5	WT (Only EW) 5F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 5F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 5	WT (Only EW) 5S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 5S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 6	WT (Only EW) 6F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 6F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 6	WT (Only EW) 6S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 6S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 7	WT (Only EW) 7F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 7F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (Only EW) 7	WT (Only EW) 7S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	RAW_FILE_NAME=WT (Only EW) 7S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 1	WT (OVA_EW) 1F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 1F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 1	WT (OVA_EW) 1S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 1S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 2	WT (OVA_EW) 2F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 2F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 2	WT (OVA_EW) 2S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 2S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 3	WT (OVA_EW) 3F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 3F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 3	WT (OVA_EW) 3S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 3S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 4	WT (OVA_EW) 4F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 4F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 4	WT (OVA_EW) 4S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 4S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 5	WT (OVA_EW) 5F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 5F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 5	WT (OVA_EW) 5S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 5S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 6	WT (OVA_EW) 6F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 6F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 6	WT (OVA_EW) 6S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 6S CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 7	WT (OVA_EW) 7F	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 7F CE/GC/LC Pos/LC Neg
SUBJECT_SAMPLE_FACTORS           	WT (OVA_EW) 7	WT (OVA_EW) 7S	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	RAW_FILE_NAME=WT (OVA_EW) 7S CE/GC/LC Pos/LC Neg
#COLLECTION
CO:COLLECTION_SUMMARY            	Faecal and serum samples were obtained and stored at -80°C until metabolite
CO:COLLECTION_SUMMARY            	extraction.
CO:SAMPLE_TYPE                   	Feces; Blood (serum)
CO:STORAGE_CONDITIONS            	-80?
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice  (female, 6 to 8 weeks old) were sensitized by an intraperitoneal
TR:TREATMENT_SUMMARY             	injection with 10 µg of ovalbumin (OVA, Sigma-Aldrich) and 1 mg of Alum
TR:TREATMENT_SUMMARY             	(ThermoFisher Scientific) in 500 µl of PBS or treated only with PBS twice as
TR:TREATMENT_SUMMARY             	non-sensitized controls, at a two-week interval.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	"FAECES. Frozen faeces samples were lyophilized overnight at -80°C. Faecal
SP:SAMPLEPREP_SUMMARY            	pellets were doubly extracted (i) first with MeOH:MTBE (4:1, v/v) and (ii) with
SP:SAMPLEPREP_SUMMARY            	MeOH:H2O (4:1, v/v). Equal volumes (300 µL) of the supernatants from (i) and
SP:SAMPLEPREP_SUMMARY            	(ii) were then mixed and aliquoted for subsequent analysis. SERUM. Serum samples
SP:SAMPLEPREP_SUMMARY            	(100 µL) were deproteinized by an addition of 300 µL of cold acetonitrile (1:3
SP:SAMPLEPREP_SUMMARY            	v/v) and homogenized for 15 min in a vortex. After a 10 min ice bath, samples
SP:SAMPLEPREP_SUMMARY            	were centrifuged (16000 x g, 4°C, 20 min) and stored at -20°C until the start
SP:SAMPLEPREP_SUMMARY            	of sample treatment. The resulting supernatants were filtered through 0.22 µm
SP:SAMPLEPREP_SUMMARY            	for LC-MS, 80 µL were transferred into an analytical vial for their analysis.
SP:SAMPLEPREP_SUMMARY            	For CE-MS, 80 µL of the supernatants were evaporated to dryness using a
SP:SAMPLEPREP_SUMMARY            	Speedvac Concentrator and reconstituted in 80 µL of MilliQ® water containing
SP:SAMPLEPREP_SUMMARY            	an internal standard (0.2 mM L-methionine sulfone) and 0.1 M FA. Finally, for
SP:SAMPLEPREP_SUMMARY            	GC-MS, 120 µL of the corresponding aliquots were evaporated to dryness using a
SP:SAMPLEPREP_SUMMARY            	Speedvac Concentrator, followed by the addition of 10 µL of O-methoxyamine
SP:SAMPLEPREP_SUMMARY            	hydrochloride (15 mg/mL) in pyridine for methoximation. After gently vortexing,
SP:SAMPLEPREP_SUMMARY            	the vials were incubated in darkness at room temperature for 16 h. Then, 10 µL
SP:SAMPLEPREP_SUMMARY            	of BSTFA with 1 % TMCS (v/v) were added and samples were vortexed for 5 min,
SP:SAMPLEPREP_SUMMARY            	silylation was carried out for 1 h at 70 °C and finally 120 µL of C18:0 methyl
SP:SAMPLEPREP_SUMMARY            	ester (10 mg/L in heptane) were added as an internal standard and samples were
SP:SAMPLEPREP_SUMMARY            	mixed again by gentle vortexing. Eight blank samples were prepared for GC-MS by
SP:SAMPLEPREP_SUMMARY            	the same procedure of extraction and derivatization. "
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Protocolsamples.docx
SP:PROCESSING_METHOD             	Lyophilization, homogenization, protein precipitation and metabolite extraction
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For CE-MS, the separation occurred in a fused-silica capillary (Agilent: total
CH:CHROMATOGRAPHY_SUMMARY        	length, 100 cm; i.d., 50 µm). All separations were performed in normal polarity
CH:CHROMATOGRAPHY_SUMMARY        	with a background electrolyte containing 1.0 M formic acid in 10% MeOH (v/v) at
CH:CHROMATOGRAPHY_SUMMARY        	20°C. New capillaries were preconditioned with a flush of 1.0 M NaOH for 30
CH:CHROMATOGRAPHY_SUMMARY        	min, followed by MilliQ water for 30 min and the background electrolyte for 30
CH:CHROMATOGRAPHY_SUMMARY        	min. Before each analysis, the capillary was conditioned with a flush of
CH:CHROMATOGRAPHY_SUMMARY        	background electrolyte for 5 min. The sheath liquid (10 µL/min) was MeOH:H2O
CH:CHROMATOGRAPHY_SUMMARY        	(1:1) containing 1.0 mM FA with two reference masses 121.0509 (purine), and
CH:CHROMATOGRAPHY_SUMMARY        	922.0098 (HP), which allowed for correction and higher mass accuracy in the MS.
CH:CHROMATOGRAPHY_SUMMARY        	The sheath liquid was infused by an ISO Pump (1200 Agilent). The samples were
CH:CHROMATOGRAPHY_SUMMARY        	hydrodynamically injected at 50 mBar for 50 s. The stacking was performed by
CH:CHROMATOGRAPHY_SUMMARY        	applying the background electrolyte at 100 mBar for 20 s. The separation voltage
CH:CHROMATOGRAPHY_SUMMARY        	was 30 kV, the internal pressure was 25 mBar and the analyses were performed in
CH:CHROMATOGRAPHY_SUMMARY        	40 min.
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	Fused-silica capillary (total length, 100 cm; i.d., 50 µm)
CH:METHODS_FILENAME              	Protocolmethods.docx
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DATA_FORMAT                   	.d
#MS
MS:INSTRUMENT_NAME               	Agilent 6224 TOF
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	CE-MS analysis was performed by a CE system (Agilent Technologies 7100) coupled
MS:MS_COMMENTS                   	to a time of flight analyzer (TOF; Agilent Technologies 6224)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	IgEki (Only EW) 1F	IgEki (Only EW) 2F	IgEki (Only EW) 3F	IgEki (Only EW) 4F	IgEki (Only EW) 5F	IgEki (Only EW) 6F	IgEki (Only EW) 7F	IgEki (OVA_EW) 1F	IgEki (OVA_EW) 2F	IgEki (OVA_EW) 3F	IgEki (OVA_EW) 4F	IgEki (OVA_EW) 5F	IgEki (OVA_EW) 6F	IgEki (OVA_EW) 7F	IgEki (OVA_EW) 8F	WT (Only EW) 1F	WT (Only EW) 2F	WT (Only EW) 3F	WT (Only EW) 4F	WT (Only EW) 5F	WT (Only EW) 6F	WT (Only EW) 7F	WT (OVA_EW) 1F	WT (OVA_EW) 2F	WT (OVA_EW) 3F	WT (OVA_EW) 4F	WT (OVA_EW) 5F	WT (OVA_EW) 6F	WT (OVA_EW) 7F	IgEki (Only EW) 1S	IgEki (Only EW) 2S	IgEki (Only EW) 3S	IgEki (Only EW) 4S	IgEki (Only EW) 5S	IgEki (Only EW) 6S	IgEki (Only EW) 7S	IgEki (OVA_EW) 1S	IgEki (OVA_EW) 2S	IgEki (OVA_EW) 3S	IgEki (OVA_EW) 4S	IgEki (OVA_EW) 5S	IgEki (OVA_EW) 6S	IgEki (OVA_EW) 7S	IgEki (OVA_EW) 8S	WT (Only EW) 1S	WT (Only EW) 2S	WT (Only EW) 3S	WT (Only EW) 4S	WT (Only EW) 5S	WT (Only EW) 6S	WT (Only EW) 7S	WT (OVA_EW) 1S	WT (OVA_EW) 2S	WT (OVA_EW) 3S	WT (OVA_EW) 4S	WT (OVA_EW) 5S	WT (OVA_EW) 6S	WT (OVA_EW) 7S
Factors	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:IgE knock-in mice | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Non-sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin	Genotype:BALB/c wild type | Ovalbumin sensitisation:Sensitised to ovalbumin
1-Methyladenosine	369554	421741	1714029	760652	769210	269450	798529	298625	1539529	1220779	1588797	299337	349351	-	189689	172784	236005	169874	161752	189075	57942	131039	478492	127084	344190	485396	213863	120310	266044	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-amino-octanoic acid	42378	45890	62737	33790	88376	22860	37904	19969	17657	11361	14695	27353	11701	-	11403	31457	36022	49966	48959	29593	30804	21839	25803	22802	24516	40297	50400	57630	34715	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Acetyl-L-carnitine	10234	5160	23719	10162	29430	1649	7497	3822	13869	13628	15334	15759	27517	-	14445	30780	91479	37656	82972	60854	49322	35173	28044	36821	59602	36777	49308	66616	37124	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adenine	184357	336857	413345	270431	601174	168567	322452	253841	357491	360513	555725	102825	323987	-	276080	489880	431580	591333	953270	271916	275076	358544	518187	513878	467665	495452	800021	1310459	893696	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adenosine	68957	60303	132386	69699	103293	55087	75092	41069	55978	36560	44845	74070	71767	-	53699	209826	230807	211642	197618	162639	127823	175915	229522	494970	265761	214993	223652	317100	292590	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Allantoin	0	0	0	0	0	0	0	0	0	0	0	0	0	-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	124132	146637	189788	218815	240097	210586	166744	819699	276414	327409	624668	333956	668959	602075	507786	329250	184692	241227	410413	211139	243371	97447	131420	157323	205837	280279	244071	201524	121872
Aminooctanoic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	51303	49754	33023	51659	94255	42052	81650	286700	47330	75080	150057	113322	81531	82148	181005	58365	19171	35483	53644	11911	27626	12809	31358	29804	34785	72495	28429	28135	11075
Asymmetric dimethylarginine	45214	54737	98296	29140	77987	34888	48799	28839	80928	90885	90609	58703	165478	-	151315	146706	166333	177596	197504	186583	147903	94529	258446	310141	252778	233064	369147	314369	381528	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Betaine	1051608	1973559	3568514	313141	1730940	774279	1135451	1947144	1148559	1110164	414944	1754531	581970	-	370700	347604	274640	306522	596679	412666	212409	232544	309369	361041	308576	306184	357998	247870	409055	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Citrulline	7395708	6749195	8453704	4322233	10211665	5482233	6043786	3600328	11802274	8709566	10127801	3549121	7259660	-	12777345	10349744	15612910	4973603	22862820	16125268	15561951	11311996	13862154	15529366	13433250	18282160	25628720	22698272	20307700	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glucosamine	128786	178696	253118	243714	209020	50444	283248	89529	3638688	767660	278354	850885	82439	-	1470330	32843	34559	97017	227016	42482	20116	117536	404621	63113	71876	250987	320374	322893	245151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glycylleucine	1034374	1121229	1586289	922556	1398152	851490	1154696	579301	1977532	839929	1087281	2445700	972289	-	3071406	2109850	3458797	2830964	4411371	3081299	2820701	2150807	3770172	9305864	4470131	4226348	4913033	4823900	4946832	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glycyl-Valine	303954	351723	427599	269568	416428	228589	327673	182102	583426	262934	391910	744799	432505	-	863348	669588	1159217	1001581	1629295	965478	893215	792259	1325470	2867523	1496690	1568204	2103404	2079580	1906594	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Guanine	415980	299947	497445	145885	310793	196728	255199	213108	331081	287225	384971	222643	937768	-	228377	88435	105341	91625	48112	42268	63804	47506	26996	190745	56603	22904	32448	72178	61392	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Guanosine	219201	113427	267959	107463	181490	51790	81032	13209	59686	31280	28363	158699	48373	-	80201	143672	207943	144769	113419	117562	131428	155127	318833	1144383	382614	219674	240878	379302	364443	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine	12695503	15191659	19206154	11434101	27590952	7461540	11975119	4148867	12165588	7437348	7855139	8999871	7323664	-	11094028	10961375	14118683	14982814	20431944	13833698	10014510	13215851	12526448	15258165	13085220	17551404	23952566	24323002	18735350	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Inosine	278086	214938	589281	406227	660281	105557	125341	51802	140707	104262	67101	450946	51444	-	180140	485191	576440	401334	909502	924891	323148	483033	671260	1224531	909701	692788	1049225	422576	815774	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Arginine	21412	30816	21236	10522	29751	28512	14003	16581	29546	21631	24260	47752	48113	-	86014	30196	68363	19194	44960	48303	40273	32839	34067	156536	90110	64317	32271	57854	43280	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Asparagine	55255	5524	48804	1	5544	1	30349	5524	44143	25509	78989	46699	83148	-	63023	212797	155454	170852	488450	259381	612365	142030	56747	765766	505274	60263	108039	100389	105911	346767	290254	435461	448835	728833	367199	461540	226791	71521	115408	311548	307248	161669	215936	304997	384722	205499	256570	787338	84624	337712	164177	303300	292552	314517	554482	231319	292886	3523
L-Aspartic acid	207883	219715	282995	92496	307402	144748	204459	84768	824939	621488	697789	581472	381298	-	2319054	2588646	2160850	432565	7499702	4177650	7766297	1417444	1686765	4414555	2376799	1783154	10890878	8940642	4872520	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Carnitine	157469	89350	357185	64836	316695	85183	85539	66761	323983	249863	120299	96440	401256	-	167442	384967	626507	469661	476351	434904	289989	255601	471431	566922	549976	505003	637484	651487	916211	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Leucylproline	521237	480201	584506	243589	523554	214875	245799	249992	632996	182326	315210	960757	637992	-	1477105	1456512	2041492	1010309	3541340	1737991	943793	1457441	1678695	4478819	1731925	2137387	2703876	2687573	2217874	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Glutamic acid	5076019	5955731	6645030	5578609	7438261	4996896	6534671	3113024	21381388	12241137	14013157	16148875	13159280	-	27049854	23826498	25972358	11929586	32622952	27062672	21840962	18575812	18137244	21791744	20683800	24941590	30423176	24218920	23736752	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Histidine	317956	254410	458365	138634	273215	148401	225639	138108	663517	309099	1418956	743320	1634676	-	2071325	440318	406730	289333	1040961	479421	380666	289979	456923	919789	504450	594556	884754	849943	703179	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Lysine	11376212	12754656	12356564	7760459	14362010	8358342	10877258	3246926	13939778	6919694	9680239	11643548	13772463	-	28071940	11612688	15448373	11108126	21744618	14901078	11383493	10351523	17993918	37472048	20543282	21056326	32387696	31269100	24199784	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Methionine	11822220	11678970	11977513	6602641	16937428	6635434	7978868	4479094	11942515	6212628	9094948	12310847	10384092	-	16065663	9912861	13547534	11057114	23346912	13193262	10893874	11624432	12719321	20635988	14128990	16895408	23058868	20512992	18677776	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Methionine sulfone	19339544	19239260	19121712	18849780	17901152	18765248	18553064	17943720	19167968	20146644	17746700	17884452	19318976	-	18901100	17890716	16995212	18678084	17655268	19523972	17217472	19360548	17211974	17436302	17014574	17638920	15210418	18805268	17660146	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Pipecolic acid	317072	287996	449888	413194	437465	281979	412375	215030	253382	156633	149269	202394	214125	-	237452	79215	130511	165658	102077	85584	76631	117872	228780	176981	152575	194864	292650	240491	281112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Proline	26263664	27249432	35806620	20217756	38860496	17892248	24920036	13484411	29604112	23294318	24390752	31703598	33752936	-	36099920	34971440	38523504	41135592	55758212	42132832	34857464	30080144	65344184	81823624	70139944	57391352	71824728	61325164	72303600	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Serine	200088	129217	171610	213110	802366	116748	166496	70796	542638	243803	1021917	361082	291694	-	973340	676605	677234	343797	1516541	984364	726823	669912	1039365	1693870	910015	873157	1818420	1898718	1184870	953021	746797	1115671	1228710	1937207	1023102	1008945	464891	187750	346034	711106	813981	407718	560114	836683	1435752	628090	944514	2627173	358854	1116360	514924	978516	1054345	998894	1812616	741396	986882	114499
L-Tryptophan	2888766	2694876	3481569	1621660	3258305	2032749	2038262	1318733	3708530	2890830	4282008	4297291	5434477	-	6720417	3259768	4241350	3010173	5964832	3761221	3677525	3471294	3124441	5979189	3807670	4153614	4918709	5004962	4247439	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Tyrosine	17494520	17725896	19795924	11496602	24754832	10750597	13621631	7395044	20318268	10578698	13647275	21125600	17931156	-	27576232	15515112	21507634	16636741	32095244	20093660	17729894	16943414	18205572	31524926	21483308	24771456	32328940	33575740	26763362	1314905	1070293	1906362	2275270	3652669	1995600	1995341	1735511	300014	522921	1325055	739506	810550	993811	1104597	1309644	797978	1071680	3810232	1396856	1684160	577984	818790	1064634	1570437	2242951	1088601	1215822	336344
L-Valine	0	0	0	0	0	0	0	0	0	0	0	0	0	-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4175948	3932571	5176226	5992776	9928569	5426891	7280320	4803817	1036990	1621354	3481467	3214533	2618039	3182787	3966925	4284169	2000968	3084721	6590344	2470859	3657816	1606608	4451662	5022856	5545883	7454886	3418908	4508355	1658828
Methionine	0	0	0	0	0	0	0	0	0	0	0	0	0	-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1326343	1341369	1603066	2036643	3174858	1905750	2164909	1023482	222701	443371	20562	793634	657959	971949	1158035	1213460	676556	955409	2473202	1080201	640896	537997	1467623	1763037	1980188	2538443	1150018	1375595	587566
N-Acetylneuraminic acid	341913	755503	1228438	240236	1100983	137071	788963	55999	2257394	1501664	1013697	1512037	238463	-	3244365	47697	73997	77172	158949	61337	26851	82302	261707	104698	88614	226111	244197	287266	289569	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nicotinic acid	929140	938591	1373119	971570	2192693	799201	986770	753493	812167	652338	635535	786540	649109	-	970418	1376649	1767893	1948219	1834048	1766406	991681	1280966	1219440	982788	1094746	1634413	1901907	1693564	1401982	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Methylhistamine	0	0	0	0	0	0	0	0	0	0	0	0	0	-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	28882	31501	22391	34886	50435	21101	45298	113602	38496	80118	103004	160836	76023	154309	212469	51313	11728	40339	35592	24734	20563	11415	29739	55271	65828	51488	25602	70161	36371
Ornithine	0	0	0	0	0	0	0	0	0	0	0	0	0	-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	650000	422890	572969	587794	1259508	572227	698037	190597	106826	138409	338245	502529	216962	258345	514951	655183	315516	433976	1129787	66959	390259	269199	369697	375493	501082	800322	318851	464903	22975
Symmetric dimethylarginine	24671	27541	33090	17632	44518	18099	22820	6172	13837	17422	18911	32340	39972	-	70662	41412	37092	36652	42389	36647	27767	22824	44501	82517	45230	48617	60945	78624	81419	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Trimethylamine N-oxide	132017	193945	195320	102370	213934	93857	158262	197320	149360	98851	81496	390764	165499	-	157091	44618	47051	72757	45541	50087	23431	40976	68720	40260	47895	90066	60451	76311	86222	583853	544732	493184	560970	789467	758683	538264	594820	101259	438798	281059	267066	380681	274266	578862	222957	123702	86687	276241	94113	62033	44813	96190	158092	524507	258765	109758	192444	68973
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB ID	PubChem CID	KEGG number	Metabolite_ID (CAS# number)	LipidMaps
1-Methyladenosine
3-amino-octanoic acid
Acetyl-L-carnitine
Adenine
Adenosine
Allantoin
Aminooctanoic acid
Asymmetric dimethylarginine
Betaine
Citrulline
Glucosamine
Glycylleucine
Glycyl-Valine
Guanine
Guanosine
Hypoxanthine
Inosine
L-Arginine
L-Asparagine
L-Aspartic acid
L-Carnitine
Leucylproline
L-Glutamic acid
L-Histidine
L-Lysine
L-Methionine
L-Methionine sulfone
L-Pipecolic acid
L-Proline
L-Serine
L-Tryptophan
L-Tyrosine
L-Valine
Methionine
N-Acetylneuraminic acid
Nicotinic acid
N-Methylhistamine
Ornithine
Symmetric dimethylarginine
Trimethylamine N-oxide
METABOLITES_END
#END