#METABOLOMICS WORKBENCH Elisa_Zubeldia_20220719_042035 DATATRACK_ID:3355 STUDY_ID:ST002236 ANALYSIS_ID:AN003649 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 GC-MS, two microliters (2 µL) of the derivatized sample were injected
CH:CHROMATOGRAPHY_SUMMARY        	through a DB5-MS GC-Column (30 m length, 0.25 mm i.d., 0.25 µm film 95%
CH:CHROMATOGRAPHY_SUMMARY        	dimethyl/5% diphenylpolysiloxane) with an integrated precolumn (10 m J&W,
CH:CHROMATOGRAPHY_SUMMARY        	Agilent). Carrier gas (Helium) flow rate was set at 1 mL/min and injector
CH:CHROMATOGRAPHY_SUMMARY        	temperature at 250 °C. Split ratio was fixed from 1:5 to 1:10 with 3 to 10
CH:CHROMATOGRAPHY_SUMMARY        	mL/min Helium split flow into a Restek 20782 (Bellefonte, PA, USA) deactivated
CH:CHROMATOGRAPHY_SUMMARY        	glass-wool split liner. The temperature gradient was programmed as follows: the
CH:CHROMATOGRAPHY_SUMMARY        	initial oven temperature was set at 60 °C (held for 1 min), increased to 325
CH:CHROMATOGRAPHY_SUMMARY        	°C at 10 °C/min rate (within 26.5 min) and was held at 325 °C for 10 min. The
CH:CHROMATOGRAPHY_SUMMARY        	total run time was 37.5 min. A cool-down period of 10 min was applied before the
CH:CHROMATOGRAPHY_SUMMARY        	next injection.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Agilent DB5-MS (30m x 0.25mm, 0.25um)
CH:METHODS_FILENAME              	Protocolmethods.docx
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DATA_FORMAT                   	.D
#MS
MS:INSTRUMENT_NAME               	Agilent 5975C
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	GC-MS analysis was performed by a GC system (Agilent Technologies 7890A)
MS:MS_COMMENTS                   	equipped with an autosampler (Agilent 7693) coupled to a mass spectrometer with
MS:MS_COMMENTS                   	triple-Axis detector (5975C, Agilent).
#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
1,5-Anhydrohexitol	0.01634	0.01144	0.02289	0.02734	0.01604	0.00846	0.04752	0.01072	0.01071	0.00435	0.01567	0.00610	0.00153	0.00382	0.00423	0.20268	-	0.15155	0.07330	0.22663	0.34395	0.12126	0.06104	0.05037	0.09757	0.11445	0.10589	-	0.07118	1.65381	1.08454	1.28053	1.38761	1.74444	1.04645	0.91038	0.30851	0.86690	0.78936	0.68681	0.90924	1.35885	0.79950	0.87697	0.88905	0.80782	1.11913	0.60170	0.35781	-	0.87005	0.89069	1.35159	0.62906	0.60409	0.74385	0.78735	0.80254
1-Hexadecanol	0.00964	0.01033	0.00210	0.01985	0.02996	0.00047	0.00248	0.02959	0.00137	0.00395	0.00506	0.00124	0.01569	0.00000	0.00070	0.00076	-	0.00000	0.00000	0.00221	0.00458	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
2,3-Butanediol	0.09653	0.42742	0.23408	0.07927	0.08589	0.13305	0.17415	1.20272	0.06784	0.10785	0.46459	0.15695	0.26183	1.18072	0.15975	0.03638	-	0.16888	0.00000	0.00072	0.00716	0.00000	0.00178	0.00000	0.00000	0.06622	0.00866	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
2-Deoxyuridine	0.02951	0.00396	0.00838	0.00311	0.01276	0.00180	0.00366	0.00124	0.00267	0.00198	0.00157	0.00186	0.00060	0.00143	0.00099	0.01487	-	0.00211	0.00623	0.00589	0.00247	0.01260	0.00795	0.00599	0.00211	0.00936	0.01394	-	0.00919	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
2-Ethylhexanoic Acid	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.03996	0.04426	0.03755	0.06045	0.05282	0.04459	0.03408	0.02894	0.04173	0.04100	0.02940	0.02747	0.04419	0.04401	0.05048	0.02953	0.03435	0.04484	0.01988	0.01998	-	0.03753	0.03144	0.03856	0.02520	0.02184	0.03233	0.03248	0.02685
2-Hydroxybutyric Acid	0.09615	0.14058	0.11237	0.20548	0.08239	0.11533	0.12370	0.15632	0.05253	0.11560	0.03624	0.10393	0.18693	0.09810	0.06972	0.28143	-	0.89073	0.00969	0.20287	0.35413	0.04117	0.02420	0.03537	0.09354	0.01335	0.00432	-	0.00457	0.02746	0.03458	0.02581	0.03554	0.04021	0.02426	0.03601	0.04802	0.07926	0.04720	0.05598	0.13311	0.12106	0.04679	0.06263	0.05127	0.08546	0.07100	0.03574	0.01474	-	0.05128	0.01411	0.08534	0.05106	0.02642	0.07100	0.03467	0.03721
2-Ketoisocaproic Acid	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.04063	0.06862	0.07859	0.04293	0.04217	0.05376	0.03787	0.04556	0.07916	0.05219	0.05575	0.04481	0.07172	0.03968	0.04054	0.02086	0.05866	0.04344	0.02114	0.03129	-	0.04514	0.03023	0.02592	0.01744	0.02209	0.03536	0.02503	0.02732
3,4-Dihydroxyphenyl Glycol  	0.00091	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00023	0.00000	0.00000	0.00000	0.00000	0.04372	-	0.00705	0.00727	0.03609	0.03029	0.01035	0.00915	0.00068	0.00226	0.00799	0.00379	-	0.00540	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
3-Deoxyhexitol	0.01071	0.00859	0.01077	0.01268	0.01231	0.00484	0.01188	0.00962	0.00455	0.00668	0.01022	0.00654	0.04332	0.00347	0.00220	0.50817	-	0.28190	0.14825	0.44844	0.41088	0.30065	0.18880	0.08998	0.27060	0.15377	0.14148	-	0.10238	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
3-Hydroxybutyric Acid	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.04917	0.07639	0.05065	0.07855	0.11040	0.06062	0.04616	0.40213	2.25814	0.60600	1.41535	0.50028	0.49975	0.10453	0.10731	1.06881	0.41843	0.92171	0.21085	0.01596	-	0.06377	0.01301	0.07326	0.05628	0.04763	0.25381	0.08906	0.06216
Aceturic Acid	0.00608	0.00299	0.00805	0.00671	0.00408	0.00223	0.00570	0.00383	0.00551	0.00688	0.00851	0.00242	0.00318	0.00164	0.00269	0.00705	-	0.00770	0.00114	0.06061	0.02078	0.00324	0.02098	0.01538	0.02009	0.02036	0.01083	-	0.00993	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Arachidic Acid	0.01053	0.01158	0.00758	0.00663	0.01239	0.00559	0.00981	0.00972	0.00708	0.03693	0.01715	0.00395	0.01312	0.01474	0.01368	0.03088	-	0.00506	0.00887	0.02421	0.03089	0.01663	0.03228	0.01941	0.04832	0.02453	0.01844	-	0.04086	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Butanoic Acid	0.01013	0.00998	0.01278	0.00925	0.00953	0.00515	0.01031	0.00503	0.00267	0.00471	0.00439	0.00328	0.00429	0.00353	0.00128	0.01916	-	0.01031	0.00568	0.01393	0.01729	0.01367	0.01380	0.00699	0.00824	0.01228	0.01615	-	0.01128	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Cholesterol	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.81269	1.63762	1.56332	1.14207	0.86931	0.97771	1.83935	1.28050	1.65536	1.40987	1.33176	1.89802	1.02276	1.32590	1.52381	0.76426	1.11660	0.91668	1.32477	0.38297	-	0.81425	1.42092	0.58800	1.10676	1.24152	0.87533	0.77107	0.62882
Fucose / 6-Deoxy-Glucose	2.53122	2.65633	3.05481	4.38492	4.18386	2.12858	4.29282	0.78876	4.30038	8.46756	4.08549	1.46376	2.06250	0.72639	1.25427	2.28577	-	1.09101	0.70998	2.87781	0.90001	1.88905	0.58238	0.33244	0.63500	0.49825	0.30445	-	0.46946	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Fumaric Acid	0.01682	0.01482	0.03154	0.01367	0.00697	0.00594	0.00883	0.00816	0.00762	0.02109	0.00733	0.00431	0.00444	0.00357	0.00398	0.11976	-	0.02562	0.08896	0.06502	0.07570	0.02584	0.04215	0.01081	0.01095	0.02796	0.23470	-	0.06803	0.02177	0.01667	0.02002	0.02071	0.06021	0.01704	0.01465	0.01296	0.00819	0.01123	0.01376	0.01568	0.01655	0.01539	0.01256	0.02238	0.01095	0.03718	0.00988	0.00411	-	0.02889	0.01049	0.00643	0.01077	0.00596	0.01455	0.01923	0.01051
Glyceric Acid	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.07003	0.05802	0.04170	0.05100	0.08275	0.03324	0.03606	0.02476	0.03047	0.02527	0.02310	0.02809	0.05679	0.02511	0.04203	0.05087	0.06266	0.06051	0.04767	0.01897	-	0.07508	0.04680	0.07409	0.03171	0.03374	0.04207	0.04757	0.04427
Glycerol	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	4.04325	3.82471	3.68435	4.97652	4.05736	3.41738	3.07490	1.86571	2.20129	3.03558	2.42840	3.31622	2.47835	2.67087	2.29716	2.64666	5.83662	6.51641	3.94269	2.97150	-	4.50925	1.53577	2.27926	1.38297	3.44707	6.12894	3.21666	3.98140
Glycerol 1-Phosphate / Phosphoric Acid	0.01722	0.01877	0.01351	0.02151	0.02236	0.01071	0.01031	0.01680	0.00730	0.00806	0.00846	0.00313	0.01282	0.00167	0.00291	0.07804	-	0.03368	0.02692	0.06285	0.13210	0.08989	0.01652	0.01155	0.02594	0.02127	0.02850	-	0.03658	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Lyxose / Ribose	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.43778	0.40963	0.38224	0.40287	0.42962	0.44288	0.31321	0.12526	0.23176	0.17686	0.19458	0.16334	0.35582	0.13384	0.17377	0.31442	0.38029	0.41083	0.25596	0.72178	-	0.31106	0.15452	0.20768	0.12830	0.12555	0.47884	0.22998	0.14732
Malic Acid	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.02986	0.02139	0.03336	0.03740	0.07696	0.02290	0.01839	0.00891	0.00884	0.01099	0.00578	0.00831	0.01557	0.01016	0.01847	0.02821	0.02490	0.08722	0.02471	0.00123	-	0.06276	0.01329	0.01252	0.00913	0.00619	0.02286	0.01928	0.01000
Malonic Acid	0.00201	0.00000	0.00259	0.00078	0.00067	0.00190	0.00000	0.00000	0.00423	0.00446	0.00402	0.00083	0.00123	0.00092	0.00086	0.04711	-	0.00276	0.00606	0.02645	0.03361	0.01177	0.03212	0.00923	0.01031	0.00967	0.02661	-	0.01262	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Methyl Docosanoate	0.02511	0.04210	0.03319	0.04520	0.03059	0.01619	0.03104	0.02017	0.03619	0.04583	0.04650	0.03333	0.03271	0.05593	0.03648	0.03945	-	0.03875	0.02541	0.04689	0.02709	0.05353	0.10631	0.04978	0.09863	0.07662	0.06527	-	0.07316	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Methyl Eicosanoate (Arachidic acid methyl ester)	0.02588	0.04705	0.03692	0.04376	0.04295	0.02473	0.02916	0.02869	0.04756	0.04172	0.08309	0.05118	0.03897	0.06457	0.05307	0.05466	-	0.03997	0.02772	0.09243	0.07993	0.07964	0.12798	0.09461	0.17548	0.11878	0.05446	-	0.13248	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Methyl-Beta-D-Galactopyranoside  	0.07072	0.08708	0.07811	0.07217	0.08612	0.08293	0.12503	0.05480	0.03755	0.14594	0.04983	0.01913	0.05529	0.00874	0.02937	0.01708	-	0.02555	0.00872	0.02359	0.01534	0.02206	0.01410	0.00650	0.00861	0.00784	0.00727	-	0.00429	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
N-Acetyl-D-Mannosamine	1.35474	1.32601	2.12938	1.37211	2.02037	0.34438	2.47432	0.10751	2.15845	3.51761	0.39066	1.14343	0.05997	0.40655	1.28999	0.17462	-	0.03003	0.36345	0.31325	0.24498	0.59477	0.75675	0.19736	0.27919	0.52257	0.53248	-	0.55273	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Neohesperidin	0.00833	0.00588	0.00366	0.00584	0.01358	0.00295	0.00543	0.00552	0.00135	0.00152	0.00129	0.00043	0.00251	0.00049	0.00025	0.00169	-	0.00148	0.00000	0.00064	0.00210	0.00494	0.00066	0.00000	0.00025	0.00089	0.00019	-	0.00082	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Phosphoric Acid, Monomethyl Ester	0.00369	0.00949	0.01254	0.00764	0.00453	0.00695	0.00670	0.00745	0.08021	0.08845	0.02031	0.00559	0.01631	0.01548	0.02072	0.13089	-	0.03134	0.07579	0.21744	0.34867	0.06780	0.02461	0.02321	0.05044	0.03365	0.10838	-	0.06646	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Pyruvic Acid	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.45309	0.43986	0.50729	0.63570	0.56944	0.41554	0.25231	0.13565	0.21691	0.32744	0.26860	0.35828	0.58340	0.19899	0.31112	0.35391	0.50834	0.45072	0.31310	0.34710	-	0.57389	0.18624	0.38905	0.25352	0.30175	0.44123	0.36305	0.32002
Rhamnose	0.94726	1.01114	0.87552	1.75381	0.96164	0.55930	1.60674	2.20198	1.30046	1.88374	1.29602	0.32433	0.53015	0.17962	0.24852	0.69321	-	0.57805	0.14191	0.63579	0.40285	0.50961	0.22451	0.07302	0.20782	0.20002	0.20912	-	0.13148	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Serine	0.04520	0.04470	0.00603	0.06078	0.38618	0.03852	0.03744	0.03717	0.05181	0.00989	0.13141	0.00824	0.12993	0.12523	0.10303	0.17468	-	0.03225	0.09791	0.65680	0.67261	0.29068	0.05984	0.17769	0.31211	0.15994	0.14148	-	0.23324	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Shikimic Acid	0.14743	0.31087	0.23107	0.18981	0.21623	0.15989	0.22219	0.21384	0.04099	0.16544	0.08527	0.02199	0.10449	0.00794	0.01900	0.08009	-	0.02397	0.02475	0.07615	0.09441	0.06081	0.02681	0.01043	0.05591	0.01833	0.02323	-	0.02734	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Succinic Acid	0.19773	0.41573	0.59607	0.30745	0.10365	0.24757	0.38439	0.64301	0.67555	1.55130	0.71621	0.35348	0.86093	0.38496	0.55666	2.00572	-	0.72379	0.68495	2.54978	1.64629	0.86925	0.94877	0.84607	1.05665	1.03714	0.81095	-	0.77689	0.07470	0.08702	0.08799	0.08542	0.22368	0.07824	0.07298	0.05226	0.04050	0.04253	0.03093	0.03880	0.07119	0.04773	0.07441	0.06092	0.06576	0.24131	0.06848	0.00893	-	0.07642	0.03556	0.03439	0.03881	0.04278	0.12230	0.08940	0.05315
Threonic Acid	0.01202	0.00706	0.01624	0.03791	0.00619	0.00282	0.01181	0.00260	0.01125	0.01921	0.00763	0.00373	0.00567	0.00184	0.00423	0.08390	-	0.01218	0.01929	0.06046	0.05089	0.03213	0.03778	0.02056	0.02026	0.03145	0.06263	-	0.02651	0.13459	0.14021	0.09307	0.10543	0.16167	0.08337	0.08462	0.05859	0.05531	0.05051	0.03652	0.04567	0.10635	0.05777	0.07394	0.12997	0.09582	0.24336	0.08082	0.01928	-	0.16594	0.10593	0.10415	0.04625	0.05946	0.06123	0.09597	0.07515
Trehalose	0.17956	0.04987	0.34610	0.02788	0.04165	0.01587	0.05172	0.09464	0.00542	0.00147	0.00268	0.03371	0.00548	0.00043	0.00079	0.00871	-	0.01022	0.01387	0.01545	0.00892	0.01843	0.01541	0.00215	0.00346	0.01173	0.01434	-	0.01420	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Uridine	0.14610	0.05113	0.02671	0.08487	0.08010	0.02109	0.05894	0.00608	0.01615	0.00641	0.00792	0.00325	0.01249	0.01225	0.01909	0.06091	-	0.02143	0.01369	0.13007	0.07087	0.16368	0.00955	0.07588	0.04780	0.14282	0.02106	-	0.15444	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
Valeric Acid	0.03159	0.01992	0.04048	0.04832	0.03419	0.01864	0.03325	0.01150	0.01395	0.03684	0.01008	0.00777	0.00973	0.00883	0.00839	0.00262	-	0.00177	0.00117	0.00278	0.00291	0.00174	0.00264	0.00046	0.00054	0.00229	0.00322	-	0.00272	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	-	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000	0.00000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB ID	PubChem CID	KEGG number	Metabolite_ID (CAS# number)	LipidMaps
1,5-Anhydrohexitol
1-Hexadecanol
2,3-Butanediol
2-Deoxyuridine
2-Ethylhexanoic Acid
2-Hydroxybutyric Acid
2-Ketoisocaproic Acid
3,4-Dihydroxyphenyl Glycol  
3-Deoxyhexitol
3-Hydroxybutyric Acid
Aceturic Acid
Arachidic Acid
Butanoic Acid
Cholesterol
Fucose / 6-Deoxy-Glucose
Fumaric Acid
Glyceric Acid
Glycerol
Glycerol 1-Phosphate / Phosphoric Acid
Lyxose / Ribose
Malic Acid
Malonic Acid
Methyl Docosanoate
Methyl Eicosanoate (Arachidic acid methyl ester)
Methyl-Beta-D-Galactopyranoside  
N-Acetyl-D-Mannosamine
Neohesperidin
Phosphoric Acid, Monomethyl Ester
Pyruvic Acid
Rhamnose
Serine
Shikimic Acid
Succinic Acid
Threonic Acid
Trehalose
Uridine
Valeric Acid
METABOLITES_END
#END