#METABOLOMICS WORKBENCH Lxu_20240905_044454 DATATRACK_ID:5172 STUDY_ID:ST003467 ANALYSIS_ID:AN005700 PROJECT_ID:PR002122
VERSION             	1
CREATED_ON             	September 5, 2024, 7:47 pm
#PROJECT
PR:PROJECT_TITLE                 	Early Metabolic Shifts in the Sepsis: Insights from Presymptomatic Patients and
PR:PROJECT_TITLE                 	In Vivo Models.
PR:PROJECT_SUMMARY               	Metabolomics of human serum to support understanding of early metabolic shift in
PR:PROJECT_SUMMARY               	presymptomatic sepsis patients and further confirmed in in vivo model.
PR:INSTITUTE                     	Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll
PR:INSTITUTE                     	Institute
PR:DEPARTMENT                    	Microbiome Dynamics
PR:LAST_NAME                     	XU
PR:FIRST_NAME                    	LINLIN
PR:ADDRESS                       	Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany
PR:EMAIL                         	Lin-Lin.Xu@hki-jena.de
PR:PHONE                         	+4936415321265
#STUDY
ST:STUDY_TITLE                   	Lipidomics of mice serum to support understanding of early metabolic shift in
ST:STUDY_TITLE                   	presymptomatic sepsis patients. (Part12 mice serum lipid)
ST:STUDY_SUMMARY                 	Sepsis, a life-threatening organ dysfunction caused by a dysregulated response
ST:STUDY_SUMMARY                 	to infection, is a critical medical condition with significant global impact,
ST:STUDY_SUMMARY                 	responsible for 48.9 million cases and 11 million deaths annually. Metabolic
ST:STUDY_SUMMARY                 	dysregulation in sepsis is a critical determinant of disease outcome, yet most
ST:STUDY_SUMMARY                 	studies focus on patients after severe illness onset, comparing septic versus
ST:STUDY_SUMMARY                 	non-septic groups or survivors versus non-survivors. To truly understand this
ST:STUDY_SUMMARY                 	complex disease, it is essential to investigate early metabolic shifts,
ST:STUDY_SUMMARY                 	capturing the transition from simple infection to sepsis. Our untargeted
ST:STUDY_SUMMARY                 	lipidome analysis of serum from mice model revealed early septic biomarkers in
ST:STUDY_SUMMARY                 	serum.
ST:INSTITUTE                     	Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll
ST:INSTITUTE                     	Institute
ST:DEPARTMENT                    	Microbiome Dynamics
ST:LAST_NAME                     	XU
ST:FIRST_NAME                    	LINLIN
ST:ADDRESS                       	Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany
ST:EMAIL                         	Lin-Lin.Xu@hki-jena.de
ST:PHONE                         	+4936415321265
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Not applicable
#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           	Bl6J_23_0196	SA020922	Sample source:Serum | Group:Sham / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-026-SA020922_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-026-SA020922_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0268	SA020989	Sample source:Serum | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-018-SA020989_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-018-SA020989_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0273	SA021024	Sample source:Serum | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-010-SA021024_20230725151235_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-010-SA021024_20230725151235_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0192	SA020901	Sample source:Serum | Group:CLP (24h) / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-028-SA020901_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-028-SA020901_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0198	SA021033	Sample source:Serum | Group:Sham / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-011-SA021033_20230725153522_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-011-SA021033_20230725153522_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0194	SA020915	Sample source:Serum | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-033-SA020915_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-033-SA020915_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0267	SA020982	Sample source:Serum | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-014-SA020982_20230725164343_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-014-SA020982_20230725164343_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0271	SA021010	Sample source:Serum | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-032-SA021010_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-032-SA021010_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0199	SA020940	Sample source:Serum | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-019-SA020940_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-019-SA020940_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0202	SA020961	Sample source:Serum | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-012-SA020961_20230725155810_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-012-SA020961_20230725155810_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0193	SA020908	Sample source:Serum | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-020-SA020908_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-020-SA020908_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0189	SA020887	Sample source:Serum | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-025-SA020887_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-025-SA020887_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0272	SA021017	Sample source:Serum | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-017-SA021017_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-017-SA021017_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0190	SA020894	Sample source:Serum | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-031-SA020894_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-031-SA020894_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0274	SA021031	Sample source:Serum | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-021-SA021031_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-021-SA021031_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0203	SA020968	Sample source:Serum | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-029-SA020968_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-029-SA020968_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0204	SA020975	Sample source:Serum | Group:CLP (24h) / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-022-SA020975_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-022-SA020975_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0201	SA020954	Sample source:Serum | Group:Sham / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-015-SA020954_20230725170630_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-015-SA020954_20230725170630_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0270	SA021003	Sample source:Serum | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-024-SA021003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-024-SA021003_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0200	SA020947	Sample source:Serum | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-013-SA020947_20230725162057_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-013-SA020947_20230725162057_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0269	SA020996	Sample source:Serum | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-027-SA020996_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-027-SA020996_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	QC_009	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-040-QC_009_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-040-QC_009_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	Blank_002	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-005-Blank_002_20230725131844_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-005-Blank_002_20230725131844_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_006	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-023-QC_006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-023-QC_006_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	Blank_001	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-003-Blank_001_20230725123208_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-003-Blank_001_20230725123208_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_004	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-009-QC_004_20230725144951_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-009-QC_004_20230725144951_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_008	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-034-QC_008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-034-QC_008_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	QC_005	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-016-QC_005_20230725172916_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-016-QC_005_20230725172916_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_001	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-006-QC_001_20230725134132_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-006-QC_001_20230725134132_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	Blank_003	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-038-Blank_003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-038-Blank_003_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	QC_007	Sample source:Serum | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-030-QC_007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-030-QC_007_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	Blank_PB	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-044-Blank_PB_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-044-Blank_PB_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
SUBJECT_SAMPLE_FACTORS           	NA	Blank_004	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-043-Blank_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-043-Blank_004_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice tissue samples were collected from our in vivo mice model and frozen at -80
CO:COLLECTION_SUMMARY            	°C. Samples were shipped to MS-OMICS for metabolomic analysis.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	Approximately 30% of the cecum was ligated and punctured twice with a 23 Gauge
TR:TREATMENT_SUMMARY             	(G) needle. A small amount of faeces was extruded and the cecum was placed back
TR:TREATMENT_SUMMARY             	into the abdominal cavity. All animals received 40 mL/kg saline s.c. directly
TR:TREATMENT_SUMMARY             	after the procedure and once 25mg/kg s.c. Imipenem/Cilastatin after 6 hours.
TR:TREATMENT_SUMMARY             	This model is associated with a 14-day mortality of 30%, closely mimicking the
TR:TREATMENT_SUMMARY             	clinical situation. Animals were orally gavaged with 500mg/kg 12C-Serin (Sigma)
TR:TREATMENT_SUMMARY             	or 13C-Serin (CLM-1574-H-0.25 Serine-L (13C3 99%13C), Euroisotope, Germany) in
TR:TREATMENT_SUMMARY             	10mL/kg drinking water or drinking water only (vehicle) 6 and 18 hours after
TR:TREATMENT_SUMMARY             	CLP98,99. After 24 hours, the animals are then perfused with ice cold PBS and
TR:TREATMENT_SUMMARY             	organs were harvested, snap frozen and stored at -80° until further analysis.
TR:TREATMENT_SUMMARY             	Sham animals underwent exactly to the same procedures except for the CLP.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	In the different tissue samples, the pellet from the semipolar extraction were
SP:SAMPLEPREP_SUMMARY            	used to extract lipids as follows. DCM:MeOH (3:1) were added to the pellets, and
SP:SAMPLEPREP_SUMMARY            	the samples were homogenized using a pre-cooled Bead-beater (4 x 60 sec at 30
SP:SAMPLEPREP_SUMMARY            	Hz), with colling of the blocks between the beading cycles. Subsequently, the
SP:SAMPLEPREP_SUMMARY            	samples were ultrasonicate for 5 mins and centrifuged (5 mins, 1800 RCF, 4 °C).
SP:SAMPLEPREP_SUMMARY            	The supernatant were collected and dried under nitrogen gas. Samples were then
SP:SAMPLEPREP_SUMMARY            	reconstitute with 6x (spleen and WAT) or 3x (heart, liver and kidney) the sample
SP:SAMPLEPREP_SUMMARY            	weight with the reconstitution solvent eluent mix and vortex mixed for 30 sec.
SP:SAMPLEPREP_SUMMARY            	The reconstituted samples were filtrated using SpinX filters by centrifugation
SP:SAMPLEPREP_SUMMARY            	(5 mins, 1800 RCF, 4 °C). All samples were mixed 1: 50 in eluent mix. For serum
SP:SAMPLEPREP_SUMMARY            	samples, an alliqoute of the serum samples are mixed with extraction solvent
SP:SAMPLEPREP_SUMMARY            	(0.1 M BHT in isopropanol with stable isotope labelled internal standard) in a
SP:SAMPLEPREP_SUMMARY            	Spin-X® filter. The filters were vortex-mixed for 60 sec and left at room
SP:SAMPLEPREP_SUMMARY            	temperature for 10 mins before placing in -20 °C Freezer overnight. The
SP:SAMPLEPREP_SUMMARY            	following day samples were left at room temperature for 30 mins before
SP:SAMPLEPREP_SUMMARY            	centrifuging (1800g /4°C/2 min). The filtrate were mixed with eluent mix 1:3.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	60% Acetonitrile/40% water; 10 mM ammonium formate; 0.1% formic acid
CH:SOLVENT_B                     	90% Isopropanol/10% acetonitrile; 10 mM ammonium formate; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-2 min: 40 % B, 2.1 min 50% B, 12 min 54% B, 12.1 min 70% B, 18-20 min 99 % B,
CH:FLOW_GRADIENT                 	20.1-22 min 40% B
CH:FLOW_RATE                     	0.4mL/min
CH:COLUMN_TEMPERATURE            	55
CH:METHODS_FILENAME              	Doneanu_etal.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	MS-Omics, Denmark
AN:ANALYSIS_PROTOCOL_FILE        	Doneanu_etal.pdf
#MS
MS:INSTRUMENT_NAME               	Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Peak areas were extracted using Compound Discoverer 3.2 (Thermo Scientific) and
MS:MS_COMMENTS                   	Skyline 21 (MacCoss Lab Software) . Compound annotations were performed against
MS:MS_COMMENTS                   	the mzCloud (Thermo Scientific) MSMS library, the Human Metabolome Database 4.0
MS:MS_COMMENTS                   	, and the MS-Omics lipid library covering 17 classes (CerP, DG, DGDG, Fatty
MS:MS_COMMENTS                   	acids, LysoPC, LysoPE, MG, PA, PC, PE, PG, PI, Plasmenyl-PC, Plasmenyl-PE, PS,
MS:MS_COMMENTS                   	SM and TG). Identification of compounds were performed at four levels; Level 1:
MS:MS_COMMENTS                   	identification by retention times (compared against in-house authentic
MS:MS_COMMENTS                   	standards), accurate mass (with an accepted deviation of 3 ppm), and MS/MS
MS:MS_COMMENTS                   	spectra, Level 2a: identification by retention times (compared against in-house
MS:MS_COMMENTS                   	authentic standards and lipid class behaviour), accurate mass (with an accepted
MS:MS_COMMENTS                   	deviation of 3ppm). Level 2b: identification by accurate mass (with an accepted
MS:MS_COMMENTS                   	deviation of 3 ppm), and MS/MS spectra, Level 3: identification by accurate mass
MS:MS_COMMENTS                   	alone (with an accepted deviation of 3 ppm). Lipid annotations were curated
MS:MS_COMMENTS                   	manually by comparing retention time behaviour over the number of tail chain
MS:MS_COMMENTS                   	carbons and double bonds as annotated. The data have been normalized to the QC
MS:MS_COMMENTS                   	samples to remove systematic drift over the analysis sequence. The normalization
MS:MS_COMMENTS                   	is performed using linear regression for the QC’s within each analytical batch
MS:MS_COMMENTS                   	with signal = a*injection number – b. Each value is then normalized with:
MS:MS_COMMENTS                   	normSignal = average(all QC samples)*(signal – injection number*a)/b. This is
MS:MS_COMMENTS                   	done independently for each compound.
MS:MS_RESULTS_FILE               	ST003467_AN005700_Results.txt	UNITS:Normalized peak area	Has m/z:Neutral masses	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized peak area
MS_METABOLITE_DATA_START
Samples	SA020887	SA020894	SA020901	SA020908	SA020915	SA020922	SA020940	SA020947	SA020954	SA020961	SA020968	SA020975	SA020982	SA020989	SA020996	SA021003	SA021010	SA021017	SA021024	SA021031	SA021033
Factors	Sample source:Serum | Group:CLP (24h) / 13C-Serin	Sample source:Serum | Group:CLP (24h) / 13C-Serin	Sample source:Serum | Group:CLP (24h) / Vehicle	Sample source:Serum | Group:Sham / 13C-Serin	Sample source:Serum | Group:Sham / 13C-Serin	Sample source:Serum | Group:Sham / Vehicle	Sample source:Serum | Group:CLP (24h) / 13C-Serin	Sample source:Serum | Group:CLP (24h) / 13C-Serin	Sample source:Serum | Group:Sham / Vehicle	Sample source:Serum | Group:Sham / 13C-Serin	Sample source:Serum | Group:Sham / 13C-Serin	Sample source:Serum | Group:CLP (24h) / Vehicle	Sample source:Serum | Group:CLP (24h) / 12C-Serin	Sample source:Serum | Group:CLP (24h) / 12C-Serin	Sample source:Serum | Group:Sham / 12C-Serin	Sample source:Serum | Group:Sham / 12C-Serin	Sample source:Serum | Group:Sham / 12C-Serin	Sample source:Serum | Group:Sham / 12C-Serin	Sample source:Serum | Group:CLP (24h) / 12C-Serin	Sample source:Serum | Group:CLP (24h) / 12C-Serin	Sample source:Serum | Group:Sham / Vehicle
Cer 18:1;2O/22:0	3764944.37377616	3982539.73994879	5363920.01533329	1770058.30388685	935286.988635866	1934427.16062565	2631580.25513666	6641046.99167118	10182716.2140697	1407047.65744928	1570264.13557141	8789456.12789358	3018073.81790122	2412170.16656358	2897424.58232468	3870910.73191808	4892405.56512366	2512977.2157517	5739993.36510266	11672833.2125449	2946187.61411179
LPE 16:0	13516306.7412583	8737441.74956705	10878310.7261385	8639807.1725282	6242272.54742394	7875324.33194093	13895163.9737653	10699908.2027418	20156097.0605559	4032268.41791544	8388062.15602379	21746337.8990515	8222794.99178756	7074204.5546864	10549365.8692483	10309878.1481834	15280815.2984058	13326305.0764548	11896612.2851212	16343041.465028	17659188.800882
LPE 36:1	518318.129289959	3344661.80340162	916872.859450711	1119081.46045704	1583852.23980964	1842125.39571882	3352139.24428652	752634.127820165	3022909.13841125	492667.61271821	2421140.02997471	1513892.75382423	1021953.94336308	797601.1248771	1932429.65058429	1384181.35709855	1919592.86676325	1691073.03503288	1089386.8360921	1518338.78411199	2584794.5487385
LPE 38:2	1628357.90784438	5350320.27865009	3046307.57076719	1756850.52848122	2992367.15209557	2522661.12747459	5289703.4612312	2320143.2927065	6628059.59508741	1709916.78520706	4003915.1581174	3073081.58542286	2213666.12997994	1693936.89196791	3262385.17502995	3461897.99517721	3661670.50663819	3787685.52887071	3775442.18397888	2928842.85602708	3484528.53431714
LPE 38:4	5288155.22389909	9764753.01517252	4783533.98722697	8712297.22312545	7149425.75726234	7263798.99809848	11618778.2035115	2800198.33128412	8983506.52993034	3670533.34053383	10738746.3835988	8276225.28862718	4818241.55864581	2615068.74039904	7605903.43468979	6853908.41229826	6779109.462578	7767647.29353291	9164177.12211425	3624326.53753051	13780569.6435875
PE 18:0/20:5	152021010.3061	61328223.5088813	61210209.3046531	73440900.6099418	55329074.0950909	43018183.2005756	66234554.4174739	44165591.5829787	139976419.204886	36706305.1462058	31379583.9327127	135326538.874509	94042858.350517	75144906.5769519	78657835.9031484	98969032.0157654	100560436.308389	103174287.222229	138097899.038608	108272264.375052	85723567.8418319
PE 18:1/18:2	22435142.9114379	4858663.60829638	6453643.47229268	10278344.4966348	3862243.49099836	4776568.52052244	5677192.43411765	3966865.78116678	9922474.93159574	3639630.06558608	3237745.34620749	22790831.3971172	12375281.3414266	10549248.395819	6427483.45073343	8952091.7225305	7722776.09132119	9741035.97890058	20491540.7587174	13896474.8082509	3926753.54745165
PE 18:1/22:6	23209911.0076246	5654503.46633058	4975469.1762052	14585639.9281408	1659501.85103724	1907873.57952644	7158370.40819	1913144.39647661	11864113.937494	7395857.78746557	2935553.93046539	22723352.9289685	6521540.22824705	6385234.19868984	7613967.25783532	11362807.9775863	8843610.44660116	11698307.4540086	7328208.3138942	10231814.045949	6323287.2335214
PE O-16:1/20:4	12023818.3088267	14702149.4046456	10052659.0515082	12866741.8061931	5242703.37001018	11278944.1307638	16107510.7442309	5891033.87909017	13896258.3942739	3749226.44752265	11757506.8348757	11735668.8239512	4605187.37545056	3881540.8888257	8752103.76865049	9869008.59229243	10861522.3418195	10661265.0702761	9008655.56424097	5933995.15222874	19853538.0750323
PE O-16:1/22:6	22335996.6587348	27868985.460595	18392070.4851757	23808817.2204975	10380792.6441765	24094662.5945945	37884200.9840824	12505482.0816619	28136444.2673734	7128669.69807128	26364373.4733009	21502558.5054163	7831988.62123749	7201366.37687661	18866124.6521308	18947472.8047088	23189144.4120399	21693932.3543173	13524321.154026	10745429.9239292	41454365.4687285
PE O-18:0/22:4	390421.656796678	1252720.46791249	622171.652254566	456259.705055925	582613.186026722	647552.703065677	1455936.57522323	313349.883076467	948892.006208912	265074.219160649	1085391.38988818	1012329.52727559	556194.570026071	275887.974951113	550580.897286661	723445.469386084	613090.677983179	738679.784093358	804734.122817722	679626.63818083	513194.793901054
PE O-18:1/22:6	20533357.5539961	31325333.3046046	21215187.6685189	24106603.2166884	10425936.1890378	23835332.1490101	32245818.9523087	13057564.1160841	30398149.2976608	6747961.63094832	26746918.8729144	24423598.6044769	7988849.81599999	6264719.34565993	16557246.7386667	17588668.3660631	17803453.2182232	18551007.9940296	13294223.6972346	10953160.9641751	36042850.8734021
PE O-20:0/22:4	182932.586459779	680210.591189527	352436.832260276	224581.324179488	309363.889283446	296473.822131967	656977.169417153	196758.25945941	429946.394798238	161377.013061723	538775.211413028	551682.987354417	325644.755816273	211707.113654793	243129.415160658	453922.940282973	269865.259372066	383933.752164528	497449.056996266	370733.727953774	208466.698488202
PE O-20:0/22:5	215333.07196699	682251.458865942	452887.843919371	391437.063765619	359142.605541451	542074.866254583	1016921.85262995	254135.777786447	498995.656358484	153109.268689806	707938.919366008	577510.213647426	505654.045949999	279389.853067481	355722.769939801	525413.031189632	420343.569789623	582171.079404027	737642.03678094	484099.030486891	617285.149088518
PI 16:0/18:2	6557646.46031714	4695500.25298176	4083813.27770215	9143200.8266745	10326730.2796202	14346327.724169	29165811.3865242	2458912.35928585	10208693.5470073	6622467.31958234	15802867.5431682	10150603.0772075	22403303.4826647	18627439.3918	16727555.5929078	17261524.5526029	23829993.9585764	20982177.8823785	23486454.459344	10621787.8952968	18154422.767575
PI 16:0/20:4	27409437.3637742	10698368.6484511	12486417.4364648	24528251.8886813	21858659.7978386	25241197.7710953	49655302.6926077	8523337.04730473	22787703.3685211	19666530.8430118	29582232.0281638	27089129.3143503	45216725.4942924	37448383.4716008	35849778.416126996	38628012.914733	52989753.9423313	40870347.3526215	48761529.2626205	20269415.0654836	53647044.61454
PI 18:0/18:2	6280205.046917	8523519.50432737	7663119.95478979	15270150.6383647	12290566.4618784	30719931.047012	31307345.4481086	4550103.78474809	11839842.7838385	8320932.6680386	23967281.7770765	15788805.3270575	17524683.0938394	18178646.9286359	29877032.0099228	31936970.4436836	36174709.2360305	33755507.320713	31136611.2748753	13493882.3681597	22571893.5321381
PI 18:0/20:3	2524685.38525651	1229934.38835837	1907966.39584168	3722475.17445076	4705320.07155817	8393296.45439073	12357015.3483255	1654058.9534173	4726276.89468611	5332724.51602156	5285730.81500229	3242083.43779481	8849997.81691591	8508666.6990864	20429153.0294813	22222146.8635275	30030973.7769625	20168034.4445354	11901765.3581363	6663804.35345765	18599939.1206834
PI 18:0/20:4	349645198.477305	141088215.744813	115849219.938714	460132444.420262	338584027.410097	312004787.150603	701071043.479246	90572227.8399613	216803588.12217	129622809.481407	346004388.938568	293913185.274104	260741223.644706	222644535.692905	373157103.717316	416311467.363946	451708497.674812	397287829.313561	279725551.092245	176904222.28685	761608090.977881
PI 18:1/18:2	7771889.75135768	987206.540186352	1187738.55095151	3920899.81460542	5224600.41586514	5077350.86424197	11382332.6958193	939499.397246582	1785440.82303165	2655003.3884146	4961715.45976185	5689163.20837486	15184177.2338223	14065371.8657708	8380319.97866968	10213606.8081124	10208238.8827363	10996601.0937565	18516738.3358861	3284640.57558138	8020973.34778811
PI 18:1/20:4	18699145.486926	1991584.59928966	2971745.02106502	7300744.0549217	9302449.45761162	10131501.2109778	25786159.8633813	2943498.08502903	5024249.62525958	11001446.1105024	8815279.52173544	11377125.5495485	38340060.9126832	36108222.1630471	20584047.3719437	27267663.4931204	27652273.2473757	28082831.6174543	38953970.2021366	7380470.48990869	20535818.6570338
FA 18:2	585638.845106054	322245.15035435	441094.570031356	546033.929811379	244239.795710946	61304.7272599965	628498.189022001	164296.322391855	219414.326133535	1510.190679072668	41311.7832328117	922266.629824283	1283873.55475459	970276.305221996	77226.6363908115	118098.317588414	101753.650178972	200145.757299003	1785910.61248561	308915.048267807	297791.396486858
FA 20:4	781325.390042022	924878.212217837	441172.222437477	861937.013107118	622494.28459101706	532024.656244974	764772.977073167	424963.151069894	599122.752748279	135686.228206833	780370.523231837	554936.059543558	677688.875797722	482654.110532886	363601.029340187	589557.767681418	589386.412530008	491652.331409252	722643.464030887	214904.229533213	964881.611565581
FA 20:6	2088751.86651922	1769600.37406509	959493.328411439	1386504.57092477	687846.132939366	345775.545439573	1103566.15336122	737481.439555912	1265727.03313776	128070.887633286	409870.241316636	1363819.86220471	1125387.73739876	819491.262758399	381285.538770301	462879.869427022	430965.00180703	528074.976532066	1849609.19976176	672509.777468648	1020370.4309088
PE O 38:1	398472.111062519	4132491.91543268	1517522.71817087	721459.938705638	1302051.46700951	1425015.04879515	2453810.45069694	654859.607764142	3414506.21663213	304067.277964099	2069451.51897118	1197288.39236332	981298.954806789	461370.335245105	912753.758313568	963335.752796473	1036808.37671273	1238866.68528211	1265924.79600205	1299822.29985289	1956931.88912385
PI 37:4	4300177.31218594	1163878.55679384	824066.243333512	4411154.45394471	3336657.17862716	2678615.05253276	5891769.71511367	359612.710722756	2004479.71209028	1095210.41929992	2718613.2495101	3303735.00212597	3336832.54712565	2724901.13976667	2245200.7142767	2841313.31724691	3064046.16858299	3181439.95634469	4796956.35056065	1158806.63296807	5648623.97820483
PI 38:6	1304125.6870428899	1010350.12063194	840173.637280509	1861108.14515673	1230938.31535483	2152172.64419798	4346592.16665958	604884.293889147	1925117.67900324	1019355.19067945	2567815.8548189	2154984.97758201	2787771.03424969	2308758.69531531	2498135.66104988	2796539.85712162	3232035.81578557	3013398.1153026	3040916.46406491	1621716.50416956	4373300.78480678
PI 39:4	1404052.60320422	540420.79598466	393820.865632176	1847811.84074149	1494444.63965837	1224873.44086355	2510078.17698497	84527.392257933	661720.382521106	379280.306389059	1142428.67428278	1024152.38633435	606032.821270789	601920.864171029	1049358.0814663	1229338.84562795	1382381.04809188	1335862.34958942	910160.625576329	228379.36541388	2056960.18594582
(+/-)13-HODE	273725.844016856	468849.610385031	612776.648295528	450956.299383661	359713.969466564	55366.3905838566	418138.907630067	230340.416072102	209816.519039427	404.85815275862524	1513.5052060358487	1468514.51311362	2130937.42284126	1943342.70918147	51909.0734254832	44558.7741625511	57496.1762582581	93069.6138830705	1546215.89446714	534208.439564636	129256.069072126
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid	12518088.0916752	37823156.3439189	12941105.5066802	29993745.5506836	18728304.2839847	11289391.4915472	21674984.5069761	21701862.1260248	26912296.2802775	4922477.90179283	8536354.4380893	33445076.0925281	31779672.6918268	22472034.3373584	10102844.4884455	14716370.5631805	15419209.293823	20744071.6885226	37897622.785414	20858740.2971662	19239606.0596202
14(S)-HDHA	2013309.32552411	5978359.58647806	1486227.73710375	3751066.15242426	1491243.7462327	226001.30029946	1691156.23028109	1712046.18941463	1654332.70706825	93517.5192200487	156097.258460486	4931484.20203777	4592704.47282024	3425003.12393267	296994.33228619	363307.714181042	385044.131901383	747567.420373669	4959501.02023375	2682323.90117442	891463.273499371
5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid	320316.155556672	406329.078577231	157276.881892705	527178.744073805	231636.474718531	88094.4439381786	294867.768480715	363782.693306518	339306.289943472	37746.0464016335	58152.7652498569	833685.369433222	792515.838464826	627969.138415513	48801.2229783769	85448.9486706842	119034.242456062	142563.320426317	943259.850072007	488990.698789335	142556.113541132
Bicyclo Prostaglandin E2	3501.1307207755217	573413.348321873	773.8736672917423	233.77237365032278	347789.956970712	497255.55722289	448559.934925285	631680.821404203	618527.544901345	116767.788092686	586535.254547773	414310.769408839	508138.603776221	274514.810121244	498421.67775267	513721.526764873	549191.72060478	609814.65668251	466705.592208377	348720.428669446	286483.520627262
Deoxycholic acid	89961.9650095765	587356.94272389	53579.064536374	947059.105138898	5818720.83149828	3976.0636474349285	1501928.08380772	1836.0895763140763	3458.00202166831	406264.760659373	923052.45701295	410054.975762405	323430.133493842	1326.5752281512105	1865.5119298082816	797.8117735420889	103341.948690486	2092.506129561544	1032402.3826094	113372.136598904	3702.8175681120642
LPI 18:0	398280.882278791	239365.404086245	196944.595872318	301777.887662855	195645.774776711	135340.770202791	307585.854073827	252360.918432119	420041.127484705	63187.1599663322	269403.62509629	438807.585198227	334907.510223942	248319.938817947	165662.870180227	229377.746629739	285536.277194813	247361.503015297	432728.343752633	332542.313806519	449326.048044854
LPI 20:4	2021076.83170432	2076850.58217594	2385496.83387968	2885783.18882303	4429683.40722302	2188656.2248379798	4981169.8453817	1989779.31817619	2205665.21071755	1567179.96891715	2527526.03254397	1830234.42686051	2410200.16769486	1667564.74283861	2535116.83061069	2547765.9270595	3813539.57169203	2502870.63071888	3325896.74043542	1482649.15895307	7268119.95934879
SL 17:0;O/15:0	644544.938829961	514337.592004405	205477.082587652	442577.839524043	231886.577460103	321448.761575071	447739.997975312	326777.565011232	1014501.08353256	95215.0869325072	341187.564725208	1066612.90143913	431054.635961275	374187.232137848	493740.418671962	546417.576405141	758938.422945552	506532.314446484	678417.907243367	449777.193687503	820404.000987947
SL 17:0;O/16:0;O	1778883.47756427	1380751.47865605	731244.512717761	1038977.93209067	510838.880974793	673754.318811127	887288.680304066	1174054.03096763	2872484.97877825	353925.409712581	422916.341339757	2537413.18127887	1265348.39599391	1304894.62462032	1485742.97056674	1607701.09234676	2114773.24449996	1471709.913121	2343857.26258821	1714026.05421861	1656954.95145109
SL 17:0;O/16:1;O	969959.857054235	878887.648243805	443947.844874938	633211.263210373	518976.654015782	424384.506761629	1391685.17327986	399023.584697363	1512064.65024577	133480.320832935	522434.26388462	2164799.56754352	559397.010838466	593040.234736703	864952.536780566	526516.924190158	1361513.54461088	747264.509082886	952515.082822195	507303.374033026	647191.445480826
SL 17:0;O/17:0;O	1322939.5462205	958860.290398823	449875.822782933	663219.967274748	423850.193006092	664832.424431955	721051.600931451	923971.541206944	2124356.13563435	224689.436422051	311998.675193373	2043744.09861386	1047741.42850574	1033338.17901018	1147297.47231086	1382566.42455188	1792901.20316035	1324704.6680935	1888616.58534248	1391902.0156822	1505307.32807561
SL 18:0;O/16:0;O	295607.898751919	171357.742392036	40083.0125718066	148007.034645502	29108.0433180136	135627.136407348	154030.594318328	192692.575798063	626859.233889893	3546.3910406310374	58705.0239341036	512533.676084717	309169.541480305	274184.112771089	291646.032985897	389003.966593973	506552.054467806	306841.361541896	553387.995609483	471430.790529363	326773.03245419
ST 27:1;O;S	8497498.05961663	13689212.4494755	13538363.2884798	7849729.77474182	5159817.45233172	6694439.26737632	7486792.38275002	10207181.7504479	18044039.0622796	2462524.27463388	5479680.05962676	19540354.7267575	10093360.5423776	9573340.37209925	6949293.23964171	7486172.48821045	7323401.99101929	8823530.54035756	14770075.569356	16251184.5543482	10689129.5505709
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Neutral_masses	Retention_time
Cer 18:1;2O/22:0	667.61121	14.41
LPE 16:0	453.28545	1.417
PE 18:1/18:2	741.53088	8.485
PE 18:0/20:5	765.53021	8.13
PE 18:1/22:6	789.53032	7.551
LPE 36:1	731.58266	13.669
PE O-16:1/20:4	723.52012	9.003
LPE 38:2	757.59834	13.811
LPE 38:4	753.56741	12.562
PE O-16:1/22:6	747.52039	8.305
PE O-18:0/22:4	781.59788	13.528
PE O-18:1/22:6	775.55155	11.077
PE O-20:0/22:4	809.62903	14.108
PE O-20:0/22:5	807.61274	13.714
PI 16:0/18:2	834.525	5.726
PI 18:0/18:2	862.5569	7.528
PI 18:1/18:2	860.54116	5.896
PI 16:0/20:4	858.52543	5.531
PI 18:0/20:3	888.57218	8.123
PI 18:0/20:4	886.55666	7.27
PI 18:1/20:4	884.54065	5.698
FA 18:2	280.24022	2.393
FA 20:4	304.24023	2.231
FA 20:6	328.24021	2.045
PE O 38:1	759.6134	14.234
PI 37:4	872.54057	6.326
PI 38:6	882.52493	5.183
PI 39:4	900.57186	8.345
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid	320.23508	1.113
ST 27:1;O;S	466.31141	2.693
LPI 20:4	620.29593	0.901
Deoxycholic acid	392.2924	0.984
14(S)-HDHA	344.23478	1.051
SL 17:0;O/16:0;O	605.46884	4.107
LPI 18:0	600.32721	1.445
SL 17:0;O/17:0;O	619.48439	4.498
SL 17:0;O/16:1;O	603.45304	3.978
(+/-)13-HODE	296.2351	1.035
SL 17:0;O/15:0	575.45809	4.5
5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid	322.25076	1.194
Bicyclo Prostaglandin E2	334.21434	2.654
SL 18:0;O/16:0;O	619.48405	4.812
METABOLITES_END
#END