#METABOLOMICS WORKBENCH GH_1090_20240122_051205 DATATRACK_ID:4606 STUDY_ID:ST003049 ANALYSIS_ID:AN005000
VERSION                          	1
CREATED_ON                       	04-12-2024
#PROJECT
PR:PROJECT_TITLE                 	Plasma instead of serum avoids critical confounding of clinical metabolomics
PR:PROJECT_TITLE                 	studies by platelets
PR:PROJECT_SUMMARY               	Metabolomics is an emerging and powerful molecular profiling method supporting
PR:PROJECT_SUMMARY               	clinical investigations. Serum and plasma are commonly used without rational
PR:PROJECT_SUMMARY               	prioritization. Serum is collected after blood coagulation, a complex
PR:PROJECT_SUMMARY               	biochemical process involving active platelet metabolism. This may affect the
PR:PROJECT_SUMMARY               	metabolome and increase the variance as platelet counts and function may vary
PR:PROJECT_SUMMARY               	substantially in individuals. A multi-omics approach systematically
PR:PROJECT_SUMMARY               	investigating the suitability of serum and plasma for clinical studies
PR:PROJECT_SUMMARY               	demonstrated that metabolites correlated well (n=461, R2=0.991), whereas lipid
PR:PROJECT_SUMMARY               	mediators (n=104, R2=0.906) and proteins (n=322, R2=0.860) differed
PR:PROJECT_SUMMARY               	substantially between specimen. Independently, analysis of platelet releasates
PR:PROJECT_SUMMARY               	identified most biomolecules significantly enriched in serum when compared to
PR:PROJECT_SUMMARY               	plasma. A prospective, randomized, controlled parallel group metabolomics trial
PR:PROJECT_SUMMARY               	with acetylsalicylic acid administered for 7 days demonstrated that the apparent
PR:PROJECT_SUMMARY               	drug effects significantly differ depending on analyzed specimen. Only serum
PR:PROJECT_SUMMARY               	analyses of healthy individuals suggested a significant downregulation of TXB2
PR:PROJECT_SUMMARY               	and 12-HETE, which were specifically formed during coagulation in vitro. Plasma
PR:PROJECT_SUMMARY               	analyses reliably identified acetylsalicylic acid effects on metabolites and
PR:PROJECT_SUMMARY               	lipids occurring in vivo such as a decrease in polyunsaturated fatty acids. The
PR:PROJECT_SUMMARY               	present data suggests that plasma should be preferred above serum for clinical
PR:PROJECT_SUMMARY               	metabolomics studies as the serum metabolome may be substantially confounded by
PR:PROJECT_SUMMARY               	platelets.
PR:INSTITUTE                     	University of Vienna
PR:DEPARTMENT                    	Department of Analytical Chemistry
PR:LABORATORY                    	Gerner lab
PR:LAST_NAME                     	Hagn
PR:FIRST_NAME                    	Gerhard
PR:ADDRESS                       	Währingerstraße 38, 1090 Vienna, Austria
PR:EMAIL                         	gerhard.hagn@univie.ac.at
PR:PHONE                         	+43 1 4277 52375
PR:PUBLICATIONS                  	https://doi.org/10.1021/acs.jproteome.3c00761
PR:DOI                           	http://dx.doi.org/10.21228/M88147
#STUDY
ST:STUDY_TITLE                   	Plasma instead of serum avoids critical confounding of clinical metabolomics
ST:STUDY_TITLE                   	studies by platelets (Part 2/3 - Eicosadomics of isolated platelets)
ST:STUDY_SUMMARY                 	Metabolomics is an emerging and powerful molecular profiling method supporting
ST:STUDY_SUMMARY                 	clinical investigations. Serum and plasma are commonly used without rational
ST:STUDY_SUMMARY                 	prioritization. Serum is collected after blood coagulation, a complex
ST:STUDY_SUMMARY                 	biochemical process involving active platelet metabolism. This may affect the
ST:STUDY_SUMMARY                 	metabolome and increase the variance as platelet counts and function may vary
ST:STUDY_SUMMARY                 	substantially in individuals. A multi-omics approach systematically
ST:STUDY_SUMMARY                 	investigating the suitability of serum and plasma for clinical studies
ST:STUDY_SUMMARY                 	demonstrated that metabolites correlated well (n=461, R2=0.991), whereas lipid
ST:STUDY_SUMMARY                 	mediators (n=104, R2=0.906) and proteins (n=322, R2=0.860) differed
ST:STUDY_SUMMARY                 	substantially between specimen. Independently, analysis of platelet releasates
ST:STUDY_SUMMARY                 	identified most biomolecules significantly enriched in serum when compared to
ST:STUDY_SUMMARY                 	plasma. A prospective, randomized, controlled parallel group metabolomics trial
ST:STUDY_SUMMARY                 	with acetylsalicylic acid administered for 7 days demonstrated that the apparent
ST:STUDY_SUMMARY                 	drug effects significantly differ depending on analyzed specimen. Only serum
ST:STUDY_SUMMARY                 	analyses of healthy individuals suggested a significant downregulation of TXB2
ST:STUDY_SUMMARY                 	and 12-HETE, which were specifically formed during coagulation in vitro. Plasma
ST:STUDY_SUMMARY                 	analyses reliably identified acetylsalicylic acid effects on metabolites and
ST:STUDY_SUMMARY                 	lipids occurring in vivo such as a decrease in polyunsaturated fatty acids. The
ST:STUDY_SUMMARY                 	present data suggests that plasma should be preferred above serum for clinical
ST:STUDY_SUMMARY                 	metabolomics studies as the serum metabolome may be substantially confounded by
ST:STUDY_SUMMARY                 	platelets.
ST:INSTITUTE                     	University of Vienna
ST:DEPARTMENT                    	Department of Analytical Chemistry
ST:LABORATORY                    	Gerner lab
ST:LAST_NAME                     	Hagn
ST:FIRST_NAME                    	Gerhard
ST:ADDRESS                       	Währingerstraße 38, 1090 Vienna, Austria
ST:EMAIL                         	gerhard.hagn@univie.ac.at
ST:PHONE                         	+43 1 4277 52375
ST:SUBMIT_DATE                   	2024-01-22
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male and female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_10_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_10_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_10_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_10_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_11_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_11_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_11_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_11_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_12_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_12_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_12_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_12_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_1_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_1_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_1_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_1_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_2_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_2_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_2_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_2_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_3_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_3_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_3_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_3_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_4_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_4_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_4_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_4_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_5_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_5_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_5_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_5_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_6_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_6_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_6_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_6_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_7_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_7_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_7_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_7_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_8_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_8_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_8_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_8_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_9_con_1	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_9_con_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_9_con_2	Treatment:Control	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_9_con_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_10_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_10_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_10_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_10_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_11_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_11_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_11_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_11_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_12_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_12_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_12_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_12_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_1_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_1_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_1_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_1_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_2_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_2_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_2_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_2_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_3_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_3_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_3_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_3_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_4_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_4_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_4_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_4_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_5_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_5_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_5_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_5_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_6_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_6_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_6_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_6_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_7_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_7_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_7_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_7_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_8_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_8_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_8_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_8_act_2
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_9_act_1	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_9_act_1
SUBJECT_SAMPLE_FACTORS           	-	Platelets_Donor_9_act_2	Treatment:Platelet activation	Sample material=Platelets; RAW_FILE_NAME=Platelets_Donor_9_act_2
#COLLECTION
CO:COLLECTION_SUMMARY            	PLATELETS: Whole blood of six healthy donors (three male and three female) in
CO:COLLECTION_SUMMARY            	the age range of 26 to 51 years were collected in biological duplicates with one
CO:COLLECTION_SUMMARY            	week in between the donations. Each donor gave written consent and the study was
CO:COLLECTION_SUMMARY            	approved by the ethics committee of the Medical University of Vienna in
CO:COLLECTION_SUMMARY            	accordance with the Declaration of Helsinki (EC 1430/2018). No medical
CO:COLLECTION_SUMMARY            	substances interfering with the normal physiology of platelets such as aspirin,
CO:COLLECTION_SUMMARY            	paracetamol or ibuprofen were taken by the donors 48 hours prior to blood
CO:COLLECTION_SUMMARY            	donation. Two CPDA (citrate-phosphate-dextrose-adenine)-S-Monovette tubes
CO:COLLECTION_SUMMARY            	(Sarstedt) of venous blood were collected per donor and donation. To isolate
CO:COLLECTION_SUMMARY            	platelet rich plasma (PRP), the tubes were centrifuged for 20 min at 100 g with
CO:COLLECTION_SUMMARY            	acceleration and deceleration set to 4. To purify platelets, size exclusion
CO:COLLECTION_SUMMARY            	chromatography using 2 % B agarose beads (50-150 μm; abtbeads.es) was
CO:COLLECTION_SUMMARY            	performed. Therefore, columns were equipped with a cotton frit and 20 mL of
CO:COLLECTION_SUMMARY            	reconstituted agarose bead solution diluted 1:2 in RPMI medium (1X with
CO:COLLECTION_SUMMARY            	L-Glutamine; Gibco, Thermo Fischer Scientific, Austria). Columns were washed
CO:COLLECTION_SUMMARY            	with 2 mL RPMI medium before 1 ml of PRP was carefully pipetted to the column
CO:COLLECTION_SUMMARY            	and topped with RPMI. The fraction containing purified platelets was collected
CO:COLLECTION_SUMMARY            	and divided in two aliquots, one for platelet activation and one serving as
CO:COLLECTION_SUMMARY            	control. To achieve platelet activation, ionomycin calcium salt (Sigma-Aldrich)
CO:COLLECTION_SUMMARY            	was added to one aliquot to a final concentration of 1 μM. All samples were
CO:COLLECTION_SUMMARY            	incubated for 15 min at room temperature before centrifugation at 2000 g for 5
CO:COLLECTION_SUMMARY            	min.
CO:SAMPLE_TYPE                   	Blood (isolated platelets)
#TREATMENT
TR:TREATMENT_SUMMARY             	To achieve platelet activation, ionomycin calcium salt (Sigma-Aldrich) was added
TR:TREATMENT_SUMMARY             	to one aliquot to a final concentration of 1 μM. All samples were incubated for
TR:TREATMENT_SUMMARY             	15 min at room temperature before centrifugation at 2000 g for 5 min.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	PLATELETS: The supernatant was transferred into new tubes and protein
SP:SAMPLEPREP_SUMMARY            	precipitation was performed by adding ice cold ethanol (LC-MS grade) in a ratio
SP:SAMPLEPREP_SUMMARY            	of 1:5. Additionally, 5 μL of an internal standard mixture of 12S‐HETE‐d8,
SP:SAMPLEPREP_SUMMARY            	15S‐HETE‐d8, 5‐Oxo‐eicosatetraenoic acid (ETE)‐d7,
SP:SAMPLEPREP_SUMMARY            	11,12‐dihydroxy-5Z,8Z,14Z-eicosatrienoic acid (DiHETrE)‐d11, PGE2‐d4 and
SP:SAMPLEPREP_SUMMARY            	20‐HETE‐d6 (concentration per sample can be found above) were added to each
SP:SAMPLEPREP_SUMMARY            	sample. Samples were then stored at -20°C. After overnight precipitation,
SP:SAMPLEPREP_SUMMARY            	samples were centrifuged for 30 min at 4536 g at +4°C. The supernatant was then
SP:SAMPLEPREP_SUMMARY            	transferred into new 15 mL FalconTM tubes. EtOH was evaporated via vacuum
SP:SAMPLEPREP_SUMMARY            	centrifugation at 37°C until the original sample volume was restored. For solid
SP:SAMPLEPREP_SUMMARY            	phase extraction (SPE) samples were loaded onto preconditioned StrataX SPE
SP:SAMPLEPREP_SUMMARY            	columns (30 mg mL-1; Phenomenex, Torrance, CA, USA) using Pasteur pipettes.
SP:SAMPLEPREP_SUMMARY            	After sample loading, the SPE columns were washed with 5 mL of MS grade water
SP:SAMPLEPREP_SUMMARY            	and eluted with ice-cold MeOH (500 µL; MeOH abs.; VWR International, Vienna,
SP:SAMPLEPREP_SUMMARY            	Austria) containing 2% formic acid (FA; Sigma-Aldrich). MeOH was evaporated
SP:SAMPLEPREP_SUMMARY            	using a gentle nitrogen stream at room temperature and the dried samples were
SP:SAMPLEPREP_SUMMARY            	reconstituted in 150 µL reconstitution buffer (H2O:ACN:MeOH + 0.2% FA–vol%
SP:SAMPLEPREP_SUMMARY            	65:31.5:3.5). The samples were then transferred into an autosampler held at
SP:SAMPLEPREP_SUMMARY            	stored at 4°C and subsequently measured via LC-MS/MS. 12S-HETE-d8: 6.67 pg/µL
SP:SAMPLEPREP_SUMMARY            	15S-HETE-d8: 6.67 pg/µL 5-Oxo-ETE-d7: 20 pg/µL 11,12-DiHETrE-d11: 6.67 pg/µL
SP:SAMPLEPREP_SUMMARY            	PGE2-d4: 13.33 pg/µL 20-HETE-d6: 6.67 pg/µL
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For LC-MS analyses, analytes were separated using a Thermo Scientific Vanquish
CH:CHROMATOGRAPHY_SUMMARY        	(UHPLC) system equipped with a Kinetex C18-column (2.6 µm, XB-C18, 100 A° , LC
CH:CHROMATOGRAPHY_SUMMARY        	Column 150 * 2.1 mm; Phenomenex) applying a gradient flow profile (mobile phase
CH:CHROMATOGRAPHY_SUMMARY        	A: H2O + 0.2% FA, mobile phase B: ACN:MeOH (vol% 90:10) + 0.2% FA) starting at
CH:CHROMATOGRAPHY_SUMMARY        	35% B and increasing to 90% B (1–10 min), further increasing to 99% B within
CH:CHROMATOGRAPHY_SUMMARY        	0.5 min and held for 5 min. Solvent B was then decreased to the initial level of
CH:CHROMATOGRAPHY_SUMMARY        	35% within 0.5 min and the column was equilibrated for 4 min, resulting in a
CH:CHROMATOGRAPHY_SUMMARY        	total run time of 20 min. The flow rate was kept at 200 µL min-1 and the column
CH:CHROMATOGRAPHY_SUMMARY        	oven temperature at 40°C. The injection volume was 20 µL and all samples were
CH:CHROMATOGRAPHY_SUMMARY        	analysed in technical duplicates.
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex XB-C18(150 * 2.1 mm, 2.6um, 100 A°)
CH:COLUMN_TEMPERATURE            	40
CH:FLOW_GRADIENT                 	0min with 35% B to 90% B (1–10 min), further increasing to 99% B within 0.5
CH:FLOW_GRADIENT                 	min and held for 5 min. Solvent B was then decreased to the initial level of 35%
CH:FLOW_GRADIENT                 	within 0.5 min and the column was equilibrated for 4 min, resulting in a total
CH:FLOW_GRADIENT                 	run time of 20 min.
CH:FLOW_RATE                     	0.2 mL/min
CH:SOLVENT_A                     	100% water; 0.2% formic acid
CH:SOLVENT_B                     	90% acetonitrile/10% methanol; 0.2% formic acid
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	The Vanquish UHPLC system was coupled to a Q ExactiveTM HF Quadrupole-OrbitrapTM
MS:MS_COMMENTS                   	high-resolution mass spectrometer (Thermo Fisher Scientific, Austria), equipped
MS:MS_COMMENTS                   	with a HESI source for negative ionization to perform the mass spectrometric
MS:MS_COMMENTS                   	analysis. The MS scan range was 250-700 m/z with a resolution of 60,000 (at m/z
MS:MS_COMMENTS                   	200) on the MS1 level. A Top 2 method was applied for fragmentation (HCD 24
MS:MS_COMMENTS                   	normalized collision energy), preferable 33 m/z values specific for well-known
MS:MS_COMMENTS                   	eicosanoids and precursor molecules from an inclusion list. The resulting
MS:MS_COMMENTS                   	fragments were analysed on the MS2 level at a resolution of 15,000 (at m/z 200).
MS:MS_COMMENTS                   	Operating in negative ionization mode, a spray voltage of 3.5 kV and a capillary
MS:MS_COMMENTS                   	temperature of 253°C were applied. Sheath gas was set to 46 and the auxiliary
MS:MS_COMMENTS                   	gas to 10 (arbitrary units).
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	normalized AUC
MS_METABOLITE_DATA_START
Samples	Platelets_Donor_10_con_1	Platelets_Donor_10_con_2	Platelets_Donor_11_con_1	Platelets_Donor_11_con_2	Platelets_Donor_12_con_1	Platelets_Donor_12_con_2	Platelets_Donor_1_con_1	Platelets_Donor_1_con_2	Platelets_Donor_2_con_1	Platelets_Donor_2_con_2	Platelets_Donor_3_con_1	Platelets_Donor_3_con_2	Platelets_Donor_4_con_1	Platelets_Donor_4_con_2	Platelets_Donor_5_con_1	Platelets_Donor_5_con_2	Platelets_Donor_6_con_1	Platelets_Donor_6_con_2	Platelets_Donor_7_con_1	Platelets_Donor_7_con_2	Platelets_Donor_8_con_1	Platelets_Donor_8_con_2	Platelets_Donor_9_con_1	Platelets_Donor_9_con_2	Platelets_Donor_10_act_1	Platelets_Donor_10_act_2	Platelets_Donor_11_act_1	Platelets_Donor_11_act_2	Platelets_Donor_12_act_1	Platelets_Donor_12_act_2	Platelets_Donor_1_act_1	Platelets_Donor_1_act_2	Platelets_Donor_2_act_1	Platelets_Donor_2_act_2	Platelets_Donor_3_act_1	Platelets_Donor_3_act_2	Platelets_Donor_4_act_1	Platelets_Donor_4_act_2	Platelets_Donor_5_act_1	Platelets_Donor_5_act_2	Platelets_Donor_6_act_1	Platelets_Donor_6_act_2	Platelets_Donor_7_act_1	Platelets_Donor_7_act_2	Platelets_Donor_8_act_1	Platelets_Donor_8_act_2	Platelets_Donor_9_act_1	Platelets_Donor_9_act_2
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	Treatment:Platelet activation	
11-HDoHE	16.4000	15.2000	15.6000	14.2000	15.9000	14.5000	14.6000	15.3000	15.0000	15.2000	13.3000	12.5000	15.4000	14.2000	15.3000	11.8000	12.1000	12.3000	13.4000	12.8000	14.5000	11.0000	16.7000	12.5000	18.0000	17.9000	17.0000	16.9000	17.3000	17.4000	16.5000	16.8000	16.7000	16.8000	17.4000	17.2000	16.9000	16.9000	16.0000	16.1000	17.0000	16.9000	17.8000	17.9000	18.4000	18.3000	18.0000	18.0000
11-HETE	15.5000	16.6000	13.4000	14.1000	15.5000	15.5000	16.7000	16.4000	13.1000	15.0000	15.2000	12.0000	15.8000	14.8000	15.9000	14.2000	12.5000	13.9000	14.1000	15.3000	15.4000	14.2000	14.1000	14.1000	18.4000	18.3000	17.6000	17.6000	18.3000	18.3000	17.4000	17.6000	17.5000	17.2000	18.3000	18.3000	18.3000	18.1000	14.7000	14.4000	17.7000	17.9000	18.6000	18.8000	18.6000	18.5000	19.1000	19.1000
12-HEPE	15.9000	17.2000	15.8000	13.6000	11.0000	16.1000	17.6000	16.4000	19.0000	19.1000	14.0000	13.7000	17.8000	14.6000	15.5000	15.4000	10.8000	14.6000	11.0000	13.9000	14.7000	13.6000	14.1000	15.1000	21.1000	21.1000	20.6000	20.8000	20.7000	20.7000	20.6000	20.7000	20.5000	20.5000	21.1000	21.1000	20.4000	20.4000	19.5000	19.5000	20.2000	20.2000	21.9000	21.8000	21.8000	21.8000	21.1000	21.1000
12-HETE / 8-HETE	22.1000	22.0000	21.4000	21.5000	20.4000	20.4000	21.5000	21.4000	23.2000	23.2000	22.2000	22.3000	19.1000	19.1000	18.1000	18.1000	18.5000	18.5000	19.8000	19.7000	20.5000	20.6000	22.7000	22.7000	25.9000	25.8000	24.5000	24.6000	25.8000	25.8000	24.5000	24.5000	24.4000	24.4000	25.6000	25.6000	25.7000	25.5000	23.9000	23.9000	25.4000	25.5000	26.4000	26.4000	25.7000	25.7000	26.7000	26.7000
12-HETrE	16.6000	14.8000	15.9000	15.1000	13.2000	13.8000	15.2000	16.0000	15.7000	11.4000	13.7000	16.4000	15.6000	16.0000	16.4000	14.3000	13.0000	16.0000	11.9000	15.1000	14.4000	14.1000	12.0000	14.1000	17.4000	17.6000	16.1000	16.4000	17.3000	17.3000	15.9000	15.9000	15.7000	15.6000	17.7000	17.5000	17.0000	16.9000	14.5000	15.7000	16.7000	16.7000	18.7000	18.6000	17.5000	17.6000	18.8000	18.2000
12-HHTrE	15.2000	15.9000	13.6000	14.1000	16.6000	14.9000	16.3000	17.6000	12.8000	11.5000	12.3000	12.9000	14.9000	18.0000	16.2000	14.5000	14.7000	16.2000	13.9000	14.3000	15.7000	12.8000	12.9000	13.3000	18.4000	18.3000	17.6000	17.7000	17.8000	17.9000	15.5000	15.1000	17.2000	13.0000	18.2000	18.2000	17.8000	17.7000	16.7000	16.7000	16.9000	17.0000	19.5000	19.6000	18.1000	18.1000	19.6000	19.7000
13_14-dihydro-15-keto-PGE2	14.9000	16.3000	14.0000	13.7000	14.2000	14.1000	16.8000	16.9000	13.6000	13.6000	13.5000	12.9000	13.1000	16.4000	16.0000	12.9000	12.6000	14.7000	13.3000	13.5000	14.5000	14.2000	14.2000	14.3000	15.9000	16.2000	15.9000	15.7000	16.0000	16.1000	15.7000	15.9000	15.7000	15.7000	17.0000	17.0000	15.8000	15.9000	15.1000	15.4000	15.3000	15.0000	16.4000	16.5000	16.1000	16.0000	17.0000	17.2000
13_14-dihydro-15-keto-PGF2a	15.5000	15.6000	13.7000	13.5000	16.2000	13.9000	15.7000	15.8000	16.2000	14.2000	14.4000	14.0000	15.7000	15.1000	15.3000	13.2000	14.2000	15.4000	15.6000	11.8000	14.5000	13.9000	16.3000	13.1000	15.9000	16.1000	14.8000	14.7000	15.5000	15.7000	15.7000	15.6000	14.8000	14.7000	15.5000	15.4000	15.4000	15.4000	14.7000	14.5000	15.4000	15.5000	16.0000	15.9000	15.1000	15.4000	16.2000	16.1000
13-_16- and 17-HDoHE	16.9000	16.4000	12.8000	14.6000	14.2000	14.0000	15.0000	16.0000	16.1000	13.7000	13.6000	11.9000	15.4000	13.5000	14.0000	13.0000	13.7000	15.2000	11.9000	13.6000	14.3000	13.5000	14.0000	15.5000	16.1000	16.1000	15.7000	15.3000	15.3000	15.5000	15.8000	15.1000	15.3000	15.3000	15.9000	15.8000	15.3000	15.4000	14.9000	14.8000	15.1000	15.2000	16.0000	16.1000	16.6000	16.7000	16.0000	16.3000
14-HDoHE and 10-HDoHE	19.7000	19.7000	19.7000	19.7000	18.9000	18.9000	16.4000	16.2000	20.2000	20.3000	19.2000	19.2000	14.0000	14.6000	14.9000	13.1000	10.2000	13.6000	14.4000	14.2000	19.2000	19.2000	19.6000	19.8000	23.0000	23.1000	22.4000	22.4000	22.5000	22.7000	21.7000	21.8000	22.1000	22.1000	22.9000	22.7000	22.5000	22.5000	21.3000	21.2000	22.3000	22.3000	23.3000	23.3000	23.8000	23.7000	23.3000	23.4000
15-HETE	15.0000	14.7000	15.8000	13.9000	17.1000	14.1000	15.0000	14.6000	14.2000	14.7000	15.8000	14.0000	14.8000	15.1000	14.6000	15.7000	14.9000	12.8000	15.5000	15.4000	14.7000	13.2000	14.4000	15.0000	19.0000	19.0000	18.2000	18.4000	18.8000	18.8000	17.8000	17.9000	18.0000	17.9000	19.0000	19.2000	19.1000	18.9000	17.7000	17.5000	18.7000	18.7000	19.2000	19.3000	19.1000	19.1000	19.2000	19.1000
9- and 13-HODE_9(10)- and 12(13)-EPOME	20.7000	20.6000	15.7000	15.1000	14.1000	13.5000	19.8000	19.9000	19.7000	19.8000	15.3000	13.1000	20.8000	20.7000	15.5000	14.0000	13.2000	15.4000	14.7000	15.3000	20.9000	20.9000	18.5000	18.4000	19.6000	19.6000	20.0000	20.0000	19.1000	19.1000	16.3000	15.3000	23.1000	23.2000	20.7000	20.7000	19.3000	19.2000	14.1000	16.5000	18.3000	18.4000	20.8000	20.8000	19.7000	19.7000	21.1000	21.1000
9-HpODE	17.5000	17.3000	12.8000	14.4000	14.9000	14.9000	17.3000	17.1000	15.4000	15.4000	14.8000	14.6000	15.1000	14.9000	14.9000	15.8000	14.3000	14.3000	15.0000	15.0000	16.7000	17.0000	13.6000	14.0000	15.5000	16.5000	15.0000	15.1000	15.8000	17.8000	14.1000	14.7000	16.8000	16.6000	15.9000	16.0000	14.3000	14.3000	14.9000	15.6000	14.5000	14.4000	14.9000	15.1000	14.8000	14.7000	13.8000	15.9000
Deoxycholic Acid	18.9000	18.5000	17.4000	17.3000	24.3000	24.3000	22.2000	22.2000	17.6000	17.6000	17.3000	17.4000	25.2000	25.1000	17.2000	17.6000	22.9000	22.7000	20.7000	20.5000	18.8000	18.8000	19.2000	19.1000	19.6000	19.5000	17.4000	17.5000	23.7000	23.7000	25.3000	25.1000	17.7000	17.6000	17.6000	17.6000	24.5000	24.4000	18.2000	18.0000	21.5000	21.7000	19.3000	19.2000	20.3000	20.0000	21.5000	21.3000
Hepoxilin B3	17.2000	14.6000	13.8000	13.7000	14.5000	15.4000	14.3000	15.7000	15.3000	15.6000	13.5000	12.6000	13.5000	14.5000	15.5000	14.0000	11.5000	14.5000	14.4000	14.0000	18.2000	13.4000	14.9000	15.1000	19.0000	19.0000	17.8000	17.7000	18.8000	18.8000	14.6000	16.2000	17.8000	17.8000	19.0000	19.1000	17.8000	17.7000	17.4000	17.3000	18.8000	18.7000	19.8000	19.7000	18.6000	18.7000	20.0000	20.0000
HHTrE / isoform I	16.8000	17.2000	13.8000	14.4000	13.9000	14.3000	16.5000	19.1000	13.7000	15.3000	15.2000	13.1000	15.5000	14.5000	14.9000	14.5000	11.9000	14.3000	14.3000	14.7000	16.0000	15.2000	14.9000	14.0000	18.1000	18.0000	17.4000	17.5000	17.7000	17.7000	16.2000	16.0000	13.6000	13.9000	17.7000	17.8000	17.5000	17.5000	15.4000	14.3000	16.3000	16.5000	18.4000	18.4000	17.7000	17.8000	18.6000	18.7000
HHTrE / isoform II	15.7000	16.7000	14.4000	15.4000	14.7000	13.3000	14.5000	15.9000	15.8000	14.9000	14.0000	12.2000	15.3000	15.6000	15.9000	13.3000	13.2000	14.8000	14.8000	15.1000	13.3000	14.8000	14.1000	13.3000	18.9000	18.7000	17.7000	17.8000	18.3000	18.4000	16.0000	17.7000	14.5000	15.5000	18.8000	18.7000	18.5000	18.5000	17.5000	17.5000	17.6000	17.6000	18.6000	18.7000	18.8000	18.8000	19.1000	19.0000
HpODE / isoform I	16.7000	16.6000	15.7000	15.7000	16.0000	16.1000	16.2000	16.8000	15.8000	16.1000	16.0000	16.1000	16.2000	16.4000	15.6000	15.7000	14.8000	14.8000	16.2000	16.2000	16.7000	16.8000	16.1000	16.2000	16.4000	16.3000	16.1000	16.0000	15.9000	15.8000	16.2000	16.2000	15.8000	15.9000	16.7000	16.8000	15.7000	15.5000	16.8000	17.0000	16.1000	16.0000	15.9000	15.8000	16.0000	16.0000	16.8000	16.6000
LPC (0:0/16:0)	23.5000	23.5000	22.1000	22.1000	22.1000	22.1000	23.1000	23.1000	24.1000	24.1000	23.5000	23.6000	23.1000	23.0000	19.1000	19.1000	22.2000	22.1000	24.8000	24.7000	24.7000	24.8000	23.9000	23.9000	22.0000	21.9000	20.8000	20.9000	20.2000	20.2000	22.1000	22.1000	22.9000	23.0000	21.3000	21.2000	20.9000	20.7000	16.0000	16.3000	19.8000	19.9000	23.4000	23.4000	22.9000	22.9000	22.4000	22.3000
LPC (0:0/18:1)	21.1000	21.0000	19.8000	19.7000	19.8000	19.9000	21.6000	21.7000	21.5000	21.5000	21.5000	21.4000	21.0000	21.0000	16.6000	15.4000	20.0000	19.9000	22.1000	22.3000	23.4000	23.4000	21.6000	21.5000	20.1000	20.0000	19.1000	19.0000	18.8000	18.9000	20.2000	20.1000	20.6000	20.7000	19.6000	19.6000	19.1000	19.1000	15.5000	11.7000	18.6000	18.6000	21.4000	21.5000	22.0000	21.9000	21.4000	21.1000
LPC (0:0/18:2)	23.0000	22.9000	21.6000	21.6000	21.2000	21.3000	22.6000	22.5000	22.4000	22.6000	22.6000	22.5000	22.6000	22.7000	19.0000	19.2000	21.6000	21.5000	24.0000	24.0000	25.1000	25.1000	23.7000	23.7000	22.1000	22.0000	20.9000	20.9000	20.5000	20.6000	21.1000	21.2000	21.5000	21.5000	21.0000	21.1000	21.4000	21.3000	19.4000	19.4000	20.8000	20.8000	23.3000	23.3000	23.5000	23.4000	23.8000	23.7000
LPC (0:0/20:4)	22.1000	21.9000	20.5000	20.6000	20.1000	20.1000	21.4000	21.5000	21.7000	21.7000	21.8000	21.5000	21.8000	21.8000	18.7000	18.8000	19.6000	19.5000	22.3000	22.3000	24.4000	24.4000	22.5000	22.5000	21.6000	21.5000	20.2000	20.1000	20.1000	20.2000	20.4000	20.5000	21.0000	21.1000	20.8000	20.8000	20.9000	20.9000	19.4000	19.3000	19.8000	19.8000	22.3000	22.4000	23.0000	23.0000	23.0000	23.1000
LPC (0:0/22:6)	19.1000	18.9000	17.9000	17.7000	17.6000	17.7000	16.7000	18.7000	19.1000	19.7000	19.0000	19.0000	18.8000	18.9000	15.6000	15.7000	17.5000	17.1000	19.6000	19.7000	22.4000	22.3000	19.6000	19.6000	18.3000	18.4000	17.5000	17.5000	16.4000	14.3000	15.8000	16.6000	18.9000	19.1000	17.9000	17.9000	17.6000	17.7000	16.9000	14.8000	17.2000	17.3000	19.4000	19.5000	20.6000	20.6000	19.9000	19.8000
LPC (16:0/0:0)	25.9000	25.8000	24.5000	24.5000	24.6000	24.7000	25.8000	25.7000	26.4000	26.6000	26.2000	26.2000	25.6000	25.7000	21.5000	21.7000	24.7000	24.6000	26.7000	26.7000	27.0000	27.1000	26.2000	26.3000	24.6000	24.5000	23.3000	23.4000	22.8000	22.8000	24.8000	24.8000	25.5000	25.7000	23.8000	23.8000	23.2000	23.2000	21.3000	21.4000	22.3000	22.3000	25.8000	25.9000	25.3000	25.3000	25.1000	24.9000
LPC (18:1/0:0)	23.3000	23.2000	21.8000	21.7000	22.0000	22.2000	24.1000	24.3000	23.7000	23.7000	24.1000	24.2000	23.4000	23.2000	19.9000	19.9000	22.4000	22.4000	24.7000	24.9000	24.4000	24.2000	23.9000	23.8000	21.4000	21.4000	20.6000	20.8000	20.2000	20.3000	22.5000	22.4000	22.4000	22.4000	21.3000	21.1000	20.4000	20.3000	15.8000	16.6000	20.4000	20.0000	23.3000	23.1000	22.0000	22.0000	22.6000	22.5000
LPC (18:2/0:0)	24.5000	24.5000	22.8000	22.9000	23.1000	23.2000	24.7000	24.8000	23.9000	24.0000	24.8000	24.8000	24.4000	24.5000	20.2000	20.3000	23.7000	23.7000	26.1000	26.1000	25.1000	25.1000	25.3000	25.3000	22.3000	22.3000	21.6000	21.6000	21.0000	21.2000	22.3000	22.6000	22.1000	21.9000	21.6000	21.6000	21.7000	21.7000	19.6000	19.5000	21.7000	21.6000	23.8000	23.7000	22.3000	22.2000	23.4000	23.4000
LPC (20:4/0:0)	22.4000	22.3000	20.8000	20.8000	20.9000	20.8000	22.3000	22.3000	22.4000	22.4000	23.1000	23.0000	22.1000	22.1000	18.1000	18.3000	21.0000	20.8000	23.5000	23.5000	23.0000	23.0000	23.0000	23.1000	21.5000	21.3000	20.3000	20.2000	20.0000	20.0000	20.7000	20.9000	21.0000	21.0000	21.0000	21.0000	20.7000	20.7000	19.0000	19.1000	20.0000	19.9000	21.9000	21.9000	21.2000	21.1000	22.1000	22.0000
LPC (22:6/0:0)	20.4000	20.2000	19.0000	18.9000	19.0000	19.0000	20.2000	20.3000	21.3000	21.2000	21.1000	21.1000	20.2000	20.2000	16.8000	12.9000	19.3000	19.3000	21.5000	21.6000	21.8000	21.8000	21.0000	20.9000	19.2000	19.2000	18.3000	18.4000	18.1000	17.8000	19.1000	19.2000	20.0000	20.0000	19.1000	18.9000	18.4000	18.4000	13.4000	15.1000	18.3000	18.4000	20.1000	20.1000	20.0000	19.8000	19.9000	19.7000
LPE (0:0/16:0)	19.5000	19.4000	18.5000	18.3000	17.7000	17.8000	19.3000	19.3000	21.3000	21.4000	19.5000	19.4000	18.9000	18.9000	16.7000	12.7000	17.8000	17.6000	20.0000	19.9000	21.6000	21.6000	19.4000	19.5000	19.5000	19.4000	18.7000	18.7000	18.0000	17.8000	19.4000	19.5000	20.7000	20.7000	19.0000	19.0000	18.6000	18.5000	14.9000	15.6000	17.4000	17.3000	20.4000	20.4000	21.0000	21.0000	20.1000	20.2000
LPE (0:0/18:1)	20.2000	20.2000	19.2000	19.1000	19.0000	19.0000	20.7000	20.8000	20.2000	20.1000	20.1000	20.1000	19.7000	19.7000	17.9000	17.7000	18.3000	18.3000	20.5000	20.3000	22.6000	22.5000	20.5000	20.5000	20.3000	20.1000	19.4000	19.4000	19.3000	19.4000	19.9000	19.9000	19.8000	19.9000	19.3000	19.3000	19.3000	19.0000	19.2000	19.1000	18.4000	18.4000	20.7000	20.8000	21.8000	21.7000	21.1000	21.0000
LPE (0:0/18:2)	21.6000	21.5000	20.1000	20.2000	20.1000	20.0000	21.5000	21.6000	20.7000	20.6000	20.9000	20.8000	21.1000	21.0000	18.5000	18.5000	19.8000	19.7000	22.4000	22.3000	23.3000	23.2000	22.1000	22.1000	21.0000	20.9000	19.8000	19.8000	20.1000	20.0000	20.4000	20.2000	19.7000	19.7000	19.6000	19.5000	19.8000	19.8000	19.2000	19.1000	19.7000	19.8000	21.8000	21.7000	21.8000	21.8000	22.3000	22.4000
LPE (0:0/20:4)	24.4000	24.4000	23.5000	23.6000	23.5000	23.5000	24.1000	24.2000	22.7000	22.8000	22.6000	22.6000	23.0000	23.0000	22.5000	22.5000	21.1000	21.0000	23.4000	23.4000	26.5000	26.5000	24.0000	24.0000	24.9000	24.9000	24.0000	24.1000	24.1000	24.1000	23.1000	23.0000	22.9000	22.9000	22.7000	22.7000	23.3000	23.3000	23.7000	23.7000	22.6000	22.6000	24.3000	24.3000	25.9000	25.9000	25.4000	25.4000
LPE (0:0/20:5)	20.0000	19.8000	19.2000	19.1000	18.5000	18.5000	20.1000	20.2000	18.8000	18.9000	18.5000	18.6000	18.2000	18.1000	17.7000	17.7000	16.9000	16.8000	19.8000	19.8000	22.7000	22.7000	18.9000	18.9000	19.9000	19.8000	19.4000	19.5000	19.1000	18.9000	19.0000	19.1000	18.6000	18.5000	18.3000	18.1000	18.1000	18.2000	18.8000	18.7000	18.1000	18.1000	20.3000	20.3000	21.7000	21.9000	20.0000	19.9000
LPE (0:0/22:6)	21.4000	21.4000	20.4000	20.3000	20.2000	20.2000	20.9000	21.0000	21.1000	21.1000	20.7000	20.6000	20.5000	20.4000	18.9000	18.9000	19.0000	18.9000	21.1000	21.1000	24.4000	24.2000	21.5000	21.5000	21.4000	21.3000	20.4000	20.4000	20.7000	20.7000	19.8000	19.7000	20.7000	20.6000	19.9000	19.8000	19.7000	19.7000	20.0000	19.9000	19.7000	19.8000	21.2000	21.3000	23.2000	23.2000	22.3000	22.4000
LPE (16:0/0:0)	21.9000	21.8000	20.9000	20.9000	20.2000	20.3000	22.0000	21.9000	23.8000	23.8000	22.2000	22.2000	21.5000	21.5000	17.7000	17.7000	20.4000	20.3000	22.7000	22.7000	24.2000	24.1000	22.1000	22.1000	22.0000	21.9000	21.1000	21.1000	20.4000	20.4000	22.2000	22.1000	23.4000	23.4000	21.5000	21.6000	20.9000	20.8000	19.3000	19.2000	19.8000	19.9000	22.9000	22.9000	23.5000	23.4000	22.6000	22.6000
LPE (18:1/0:0)	21.4000	21.4000	20.0000	20.0000	19.8000	20.1000	22.7000	22.7000	22.4000	22.4000	22.6000	22.6000	21.4000	21.5000	17.9000	17.6000	20.5000	20.4000	22.4000	22.5000	22.5000	22.4000	22.2000	22.2000	21.2000	21.1000	20.4000	20.4000	20.0000	19.9000	22.0000	21.9000	22.1000	22.3000	21.3000	21.3000	20.1000	20.0000	19.3000	19.3000	19.4000	19.3000	22.4000	22.4000	22.0000	22.0000	22.1000	22.1000
LPE (18:2/0:0)	22.3000	22.3000	20.0000	20.3000	20.5000	20.6000	22.9000	22.9000	22.0000	22.1000	22.9000	22.8000	22.4000	22.4000	17.8000	18.0000	21.3000	21.1000	24.0000	24.0000	23.0000	22.9000	23.2000	23.1000	19.7000	19.8000	18.5000	18.5000	17.8000	18.0000	20.8000	20.7000	20.2000	20.2000	19.1000	18.9000	18.6000	18.6000	16.3000	16.5000	18.2000	18.4000	21.2000	21.1000	19.7000	19.6000	20.5000	20.6000
LPE (20:4/0:0)	22.1000	22.0000	20.0000	20.5000	20.7000	20.7000	21.6000	21.7000	21.8000	21.6000	22.7000	22.5000	22.2000	22.1000	18.6000	18.9000	20.4000	20.3000	22.9000	22.9000	22.5000	22.8000	22.5000	22.4000	21.0000	21.4000	20.6000	20.5000	20.6000	20.5000	20.6000	20.5000	20.6000	20.5000	20.2000	20.5000	20.3000	20.3000	19.4000	19.2000	19.7000	19.6000	21.3000	21.0000	21.1000	21.1000	21.0000	21.4000
LPE (22:6/0:0)	21.1000	21.2000	19.4000	19.4000	19.5000	19.5000	20.7000	20.8000	21.7000	21.8000	21.7000	21.7000	21.2000	21.1000	14.9000	11.7000	19.6000	19.5000	21.9000	21.8000	23.1000	23.1000	21.5000	21.4000	19.5000	19.6000	18.1000	18.4000	17.7000	18.0000	19.4000	19.6000	20.6000	20.6000	19.3000	19.2000	18.2000	18.0000	14.6000	16.0000	17.5000	17.5000	20.2000	20.1000	20.5000	20.4000	19.8000	19.9000
PGE2	14.4000	17.1000	13.1000	12.7000	14.3000	15.8000	15.7000	18.1000	15.1000	14.1000	13.2000	13.2000	13.2000	12.5000	17.1000	14.8000	12.5000	16.2000	15.1000	13.9000	16.0000	15.0000	14.0000	13.2000	19.7000	19.6000	19.2000	19.3000	19.1000	19.2000	19.5000	19.4000	19.2000	19.2000	19.4000	19.4000	19.2000	19.3000	18.8000	18.6000	18.0000	18.1000	19.2000	19.0000	19.1000	19.1000	19.6000	19.6000
PGF2a	15.5000	16.7000	13.2000	16.2000	15.8000	13.3000	15.9000	16.1000	12.3000	13.5000	13.4000	13.5000	15.0000	13.4000	13.6000	15.3000	14.6000	14.1000	14.8000	15.6000	14.0000	14.6000	13.4000	15.4000	15.6000	15.6000	15.0000	14.9000	14.8000	14.7000	15.6000	13.2000	14.6000	14.4000	15.5000	15.4000	15.0000	15.0000	14.6000	14.5000	13.2000	15.6000	15.0000	15.0000	15.3000	15.1000	15.5000	15.6000
Sphingosine-1-phosphate	21.8000	21.9000	21.6000	21.7000	20.3000	20.5000	19.1000	19.0000	21.5000	21.4000	20.7000	20.7000	19.4000	19.3000	14.8000	12.1000	19.3000	19.5000	22.0000	22.0000	23.7000	23.7000	22.3000	22.3000	23.4000	23.4000	22.9000	22.9000	22.1000	22.2000	21.0000	21.1000	22.9000	22.9000	22.8000	22.8000	22.7000	22.7000	19.5000	19.6000	20.5000	20.6000	24.1000	24.1000	24.8000	24.9000	24.4000	24.3000
TXB2	17.0000	14.7000	13.8000	15.7000	15.2000	12.3000	15.6000	16.6000	12.4000	13.8000	13.0000	12.4000	16.1000	15.1000	15.4000	12.9000	11.4000	14.4000	15.1000	15.0000	14.8000	13.2000	15.8000	13.8000	17.3000	17.5000	17.1000	17.0000	17.2000	17.3000	17.0000	17.0000	17.0000	16.8000	17.7000	17.7000	17.2000	17.2000	16.4000	16.2000	16.4000	16.6000	18.3000	18.4000	17.4000	17.3000	18.6000	18.6000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
11-HDoHE						10.62		343.2279	
11-HETE						10.52		319.2279	
12-HEPE						9.9		317.2122	
12-HETE / 8-HETE						10.67		319.2279	
12-HETrE						11.01		321.2435	
12-HHTrE						8.93		279.1966	
13,14-dihydro-15-keto-PGE2						6.5		351.2177	
13,14-dihydro-15-keto-PGF2a						6.63		353.2333	
13-,16- and 17-HDoHE						10.42		343.2279	
14-HDoHE and 10-HDoHE						10.53		343.2279	
15-HETE						10.35		319.2279	
9- and 13-HODE_9(10)- and 12(13)-EPOME						10.18		295.2279	
9-HpODE						10.05		311.2228	
Deoxycholic Acid						9.61		391.2854	
Hepoxilin B3						9.57		335.2228	
HHTrE / isoform I						9.09		279.1966	
HHTrE / isoform II						9.36		279.1966	
HpODE / isoform I						8.83		311.2228	
LPC (0:0/16:0)						10.77		540.3312	
LPC (0:0/18:1)						11.3		566.3463	
LPC (0:0/18:2)						10.02		564.3312	
LPC (0:0/20:4)						10		588.3312	
LPC (0:0/22:6)						10.01		612.3312	
LPC (16:0/0:0)						11.27		540.3312	
LPC (18:1/0:0)						11.73		566.3463	
LPC (18:2/0:0)						10.27		564.3312	
LPC (20:4/0:0)						10.18		588.3312	
LPC (22:6/0:0)						10.07		612.3312	
LPE (0:0/16:0)						10.32		452.2782	
LPE (0:0/18:1)						10.87		478.2939	
LPE (0:0/18:2)						9.74		476.2782	
LPE (0:0/20:4)						9.8		500.2782	
LPE (0:0/20:5)						8.92		498.2626	
LPE (0:0/22:6)						9.71		524.2782	
LPE (16:0/0:0)						10.71		452.2782	
LPE (18:1/0:0)						11.16		478.2939	
LPE (18:2/0:0)						9.99		476.2782	
LPE (20:4/0:0)						9.99		500.2782	
LPE (22:6/0:0)						9.91		524.2782	
PGE2						5.7		351.2177	
PGF2a						5.44		353.2333	
Sphingosine-1-phosphate						8.89		378.2415	
TXB2						4.92		369.2277	
METABOLITES_END
#END