#METABOLOMICS WORKBENCH Andre_Gollowitzer_20210402_044134_mwtab.txt DATATRACK_ID:2555 STUDY_ID:ST001751 ANALYSIS_ID:AN002854 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	April 23, 2021, 2:07 am
#PROJECT
PR:PROJECT_TITLE                 	Regulation of stress signalling by SCD1-derived phosphatidylinositols
PR:PROJECT_TYPE                  	Targeted lipidomics
PR:PROJECT_SUMMARY               	Cytotoxic stress activates stress-activated kinases, initiates adaptive
PR:PROJECT_SUMMARY               	mechanisms, including the unfolded protein response (UPR) and autophagy, and
PR:PROJECT_SUMMARY               	induces programmed cell death. Fatty acid unsaturation, controlled by
PR:PROJECT_SUMMARY               	stearoyl-CoA desaturase (SCD)1, prevents cytotoxic stress but the mechanisms are
PR:PROJECT_SUMMARY               	diffuse. We found that 1,2-dioleoyl-sn-glycero-3-phospho-(1’-myo-inositol)
PR:PROJECT_SUMMARY               	[PI(18:1/18:1)] is a SCD1-derived signaling lipid, which inhibits p38
PR:PROJECT_SUMMARY               	mitogen-activated protein kinase (MAPK) activation, counteracts UPR, autophagy
PR:PROJECT_SUMMARY               	and apoptosis induction, and maintains cell morphology and proliferation. SCD1
PR:PROJECT_SUMMARY               	expression and the cellular PI(18:1/18:1) proportion decrease during the onset
PR:PROJECT_SUMMARY               	of cell death, thereby activating stress signaling. This counter-regulation
PR:PROJECT_SUMMARY               	applies to mechanistically diverse death-inducing conditions and occurs in
PR:PROJECT_SUMMARY               	tissues of Scd1-defective mice.
PR:INSTITUTE                     	University of Innsbruck
PR:DEPARTMENT                    	Michael Popp Institute
PR:LAST_NAME                     	Koeberle
PR:FIRST_NAME                    	Andreas
PR:ADDRESS                       	Mitterweg 24, Innsbruck, Tyrol, 6020, Austria
PR:EMAIL                         	andreas.koeberle@uibk.ac.at
PR:PHONE                         	+43 512 507 57903
PR:FUNDING_SOURCE                	German Research Council (GRK 1715 and KO 4589/4-1), Phospholipid Research Center
PR:FUNDING_SOURCE                	Heidelberg (AKO-2019-070/2-1 and AKO-2015-037/1-1), University of Jena
PR:FUNDING_SOURCE                	(DRM/2013-05 and 2.7-05), Free State of Thuringia (41-5507-2016) and Leibniz
PR:FUNDING_SOURCE                	ScienceCampus InfectoOptics (SAS-2015-HKI-LWC).
PR:PUBLICATIONS                  	in process
#STUDY
ST:STUDY_TITLE                   	Free fatty acid analysis of NIH-3T3 cells treated with apoptotic inducers
ST:STUDY_TYPE                    	Targeted lipidomics
ST:STUDY_SUMMARY                 	Changes of free fatty acid profiles in mouse NIH-3T3 fibroblasts treated with
ST:STUDY_SUMMARY                 	mechanistically diverse apoptotic inducers for 48h.
ST:INSTITUTE                     	University of Innsbruck
ST:DEPARTMENT                    	Michael Popp Institute
ST:LAST_NAME                     	Koeberle
ST:FIRST_NAME                    	Andreas
ST:ADDRESS                       	Mitterweg 24, Innsbruck, Tyrol, 6020, Austria
ST:EMAIL                         	andreas.koeberle@uibk.ac.at
ST:PHONE                         	+43 512 507 57903
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
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           	-	VJ_17.05.13_2_#18 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_002	hours:48 | treatment:vehicle (DMSO) | concentration:-	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#19 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_003	hours:48 | treatment:TNFα | concentration:10 ng/ml	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#20 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_004	hours:48 | treatment:STS | concentration:0.3 µM	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#21 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_005	hours:48 | treatment:CHX | concentration:20 µg/ml	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#22 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_006	hours:48 | treatment:ETO | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#23 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_007	hours:48 | treatment:TPG | concentration:2 µM	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#24 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_008	hours:48 | treatment:VAL | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#25 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_009	hours:48 | treatment:Serum | concentration:-	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#26 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_010	hours:48 | treatment:MC | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#27 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_011	hours:48 | treatment:I3M | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.13_2_#28 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_012	hours:48 | treatment:vehicle (DMSO) | concentration:-	RAW_FILE_NAME=VJ_17.05.13_2
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#18 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_002	hours:48 | treatment:vehicle (DMSO) | concentration:-	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#19 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_003	hours:48 | treatment:TNFα | concentration:10 ng/ml	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#20 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_004	hours:48 | treatment:STS | concentration:0.3 µM	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#21 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_005	hours:48 | treatment:CHX | concentration:20 µg/ml	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#22 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_006	hours:48 | treatment:ETO | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#23 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_007	hours:48 | treatment:TPG | concentration:2 µM	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#24 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_008	hours:48 | treatment:VAL | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#25 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_009	hours:48 | treatment:Serum | concentration:-	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#26 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_010	hours:48 | treatment:MC | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#27 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_011	hours:48 | treatment:I3M | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17_#28 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_012	hours:48 | treatment:vehicle (DMSO) | concentration:-	RAW_FILE_NAME=VJ_17.05.17
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#18 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_002	hours:48 | treatment:vehicle (DMSO) | concentration:-	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#19 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_003	hours:48 | treatment:TNFα | concentration:10 ng/ml	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#20 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_004	hours:48 | treatment:STS | concentration:0.3 µM	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#21 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_005	hours:48 | treatment:CHX | concentration:20 µg/ml	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#22 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_006	hours:48 | treatment:ETO | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#23 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_007	hours:48 | treatment:TPG | concentration:2 µM	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#24 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_008	hours:48 | treatment:VAL | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#25 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_009	hours:48 | treatment:Serum | concentration:-	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#26 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_010	hours:48 | treatment:MC | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#27 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_011	hours:48 | treatment:I3M | concentration:10 µM	RAW_FILE_NAME=VJ_17.05.17-n3
SUBJECT_SAMPLE_FACTORS           	-	VJ_17.05.17-n3_#28 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_012	hours:48 | treatment:vehicle (DMSO) | concentration:-	RAW_FILE_NAME=VJ_17.05.17-n3
#COLLECTION
CO:COLLECTION_SUMMARY            	Cultured cells were washed, trypsinized, counted and flash-frozen in liquid N2
CO:COLLECTION_SUMMARY            	and stored at -80°C.
CO:SAMPLE_TYPE                   	Fibroblasts
CO:COLLECTION_METHOD             	Trypsinization of cultured cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Mouse NIH-3T3 fibroblasts were cultivated in DMEM high glucose medium containing
TR:TREATMENT_SUMMARY             	heat-inactivated fetal calf serum (FCS, 10%). After cultivation for 24 h, cells
TR:TREATMENT_SUMMARY             	were treated with vehicle, TNFα (10 ng/ml), STS (0.3 µM), CHX (20 µg/ml), ETO
TR:TREATMENT_SUMMARY             	(10 µM), TPG (2 µM), VAL (10 µM), MC (10 µM) at 37°C and 5% CO2. Serum
TR:TREATMENT_SUMMARY             	depletion of NIH-3T3 fibroblasts was achieved by cultivation of cells in
TR:TREATMENT_SUMMARY             	serum-free DMEM.
TR:TREATMENT_VEHICLE             	DMSO
TR:CELL_MEDIA                    	DMEM + 10% FCS
TR:CELL_ENVIR_COND               	37°C, 5% CO2
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Fatty acids were extracted from cell pellets by successive addition of PBS pH
SP:SAMPLEPREP_SUMMARY            	7.4, methanol, chloroform, and saline to a final ratio of 14:34:35:17.
SP:SAMPLEPREP_SUMMARY            	Evaporation of the organic layer yielded a lipid film that was dissolved in
SP:SAMPLEPREP_SUMMARY            	methanol and subjected to UPLC-MS/MS.
SP:EXTRACT_STORAGE               	-20℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Chromatographic separation of phospholipids was carried out on an Acquity BEH C8
CH:CHROMATOGRAPHY_SUMMARY        	column (1.7 μm, 2.1×100 mm, Waters, Milford, MA) using an Acquity UHPLC.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity H-Class
CH:COLUMN_NAME                   	Waters Acquity BEH C8 (100 x 2.1mm, 1.7um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Multiple ion monitoring with pre-optimized settings and subsequent automated
MS:MS_COMMENTS                   	integration of selected signals using Analyst 1.6 (Sciex).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative intensities
MS_METABOLITE_DATA_START
Samples	VJ_17.05.13_2_#18 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_002	VJ_17.05.13_2_#19 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_003	VJ_17.05.13_2_#20 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_004	VJ_17.05.13_2_#21 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_005	VJ_17.05.13_2_#22 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_006	VJ_17.05.13_2_#23 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_007	VJ_17.05.13_2_#24 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_008	VJ_17.05.13_2_#25 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_009	VJ_17.05.13_2_#26 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_010	VJ_17.05.13_2_#27 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_011	VJ_17.05.13_2_#28 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_012	VJ_17.05.17_#18 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_002	VJ_17.05.17_#19 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_003	VJ_17.05.17_#20 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_004	VJ_17.05.17_#21 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_005	VJ_17.05.17_#22 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_006	VJ_17.05.17_#23 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_007	VJ_17.05.17_#24 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_008	VJ_17.05.17_#25 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_009	VJ_17.05.17_#26 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_010	VJ_17.05.17_#27 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_011	VJ_17.05.17_#28 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_012	VJ_17.05.17-n3_#18 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_002	VJ_17.05.17-n3_#19 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_003	VJ_17.05.17-n3_#20 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_004	VJ_17.05.17-n3_#21 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_005	VJ_17.05.17-n3_#22 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_006	VJ_17.05.17-n3_#23 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_007	VJ_17.05.17-n3_#24 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_008	VJ_17.05.17-n3_#25 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_009	VJ_17.05.17-n3_#26 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_010	VJ_17.05.17-n3_#27 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_011	VJ_17.05.17-n3_#28 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_012
Factors	hours:48 | treatment:vehicle (DMSO) | concentration:-	hours:48 | treatment:TNFα | concentration:10 ng/ml	hours:48 | treatment:STS | concentration:0.3 µM	hours:48 | treatment:CHX | concentration:20 µg/ml	hours:48 | treatment:ETO | concentration:10 µM	hours:48 | treatment:TPG | concentration:2 µM	hours:48 | treatment:VAL | concentration:10 µM	hours:48 | treatment:Serum | concentration:-	hours:48 | treatment:MC | concentration:10 µM	hours:48 | treatment:I3M | concentration:10 µM	hours:48 | treatment:vehicle (DMSO) | concentration:-	hours:48 | treatment:vehicle (DMSO) | concentration:-	hours:48 | treatment:TNFα | concentration:10 ng/ml	hours:48 | treatment:STS | concentration:0.3 µM	hours:48 | treatment:CHX | concentration:20 µg/ml	hours:48 | treatment:ETO | concentration:10 µM	hours:48 | treatment:TPG | concentration:2 µM	hours:48 | treatment:VAL | concentration:10 µM	hours:48 | treatment:Serum | concentration:-	hours:48 | treatment:MC | concentration:10 µM	hours:48 | treatment:I3M | concentration:10 µM	hours:48 | treatment:vehicle (DMSO) | concentration:-	hours:48 | treatment:vehicle (DMSO) | concentration:-	hours:48 | treatment:TNFα | concentration:10 ng/ml	hours:48 | treatment:STS | concentration:0.3 µM	hours:48 | treatment:CHX | concentration:20 µg/ml	hours:48 | treatment:ETO | concentration:10 µM	hours:48 | treatment:TPG | concentration:2 µM	hours:48 | treatment:VAL | concentration:10 µM	hours:48 | treatment:Serum | concentration:-	hours:48 | treatment:MC | concentration:10 µM	hours:48 | treatment:I3M | concentration:10 µM	hours:48 | treatment:vehicle (DMSO) | concentration:-
Lauric acid	0.412	0.432	0.539	0.507	0.675	0.472	0.607	0.515	0.434	0.550	0.378	0.160	0.227	0.177	0.157	0.102	0.091	0.181	0.156	0.200	0.149	0.098	0.119	0.078	0.119	0.478	0.261	0.265	0.277	0.071	0.245	0.154	0.047
Myristic acid	2.443	2.634	2.393	2.564	2.391	2.109	2.514	2.429	2.512	2.485	2.324	3.325	3.332	4.004	4.087	3.529	3.396	3.437	3.289	3.406	3.556	3.138	2.386	2.287	1.812	2.837	2.814	2.373	2.429	2.232	2.914	2.669	2.289
Palmitic acid	29.418	30.278	33.146	33.495	31.685	35.029	34.377	33.989	34.735	32.483	31.412	31.947	32.119	34.167	36.832	35.079	36.924	38.314	37.461	36.841	31.837	30.578	23.718	23.097	30.400	30.202	29.232	30.147	31.596	29.065	33.234	25.157	24.240
Hexadecenoic acid	3.858	4.114	1.092	0.694	2.081	0.994	0.540	1.449	0.866	2.003	2.894	3.188	3.455	1.413	0.654	1.453	0.536	0.209	0.313	0.316	3.325	4.047	8.138	9.348	2.467	1.133	2.864	1.745	0.734	2.581	0.941	8.269	8.595
Stearic acid	44.917	43.048	49.880	51.919	46.885	51.068	53.977	51.366	53.001	47.815	47.087	46.090	45.255	49.224	50.600	50.706	54.166	54.813	55.690	56.169	44.952	44.795	36.333	32.750	47.736	52.480	48.922	53.770	57.578	54.605	55.309	35.818	35.419
Octadecenoic acid	14.179	14.669	7.218	5.376	9.907	5.482	3.326	5.632	4.091	8.703	10.987	12.820	12.900	8.279	5.125	6.932	3.110	1.482	1.544	1.366	13.659	14.322	25.601	28.580	14.322	7.403	11.875	7.785	4.095	9.190	4.201	24.491	25.818
Octadecadienoic acid	3.341	3.171	3.915	3.120	4.827	3.213	3.201	3.417	2.787	4.532	3.517	0.716	0.815	0.627	0.325	0.372	0.113	0.061	0.002	0.026	0.741	0.943	1.992	2.191	1.116	3.234	2.225	1.401	1.727	0.721	1.263	1.878	2.007
Eicosatetraenoic acid	0.501	0.651	0.733	1.118	0.577	0.767	0.344	0.205	0.479	0.343	0.358	0.466	0.604	0.592	0.596	0.417	0.184	0.042	0.062	0.144	0.450	0.851	0.985	1.137	1.129	1.147	0.745	1.506	0.568	0.702	0.649	1.001	0.973
Docosapentaenoic acid	0.761	0.824	0.896	0.966	0.806	0.708	0.903	0.801	0.906	0.873	0.851	0.953	0.951	1.101	1.185	1.060	1.109	1.111	1.181	1.183	1.031	0.940	0.557	0.415	0.690	0.857	0.825	0.759	0.779	0.638	0.968	0.448	0.479
Docosahexaenoic acid	0.170	0.179	0.187	0.241	0.167	0.158	0.211	0.197	0.190	0.213	0.191	0.334	0.342	0.417	0.438	0.348	0.370	0.351	0.303	0.349	0.300	0.289	0.172	0.117	0.208	0.229	0.237	0.250	0.217	0.194	0.277	0.116	0.132
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Standardized name	Formula	Exact mass	Super class	Main class	Sub class	Abbreviation
Lauric acid	Lauric acid	C12H24O2	200.1776	Fatty Acyls	Fatty acids	Saturated FA	12:0
Myristic acid	Myristic acid	C14H28O2	228.2089	Fatty Acyls	Fatty acids	Saturated FA	14:0
Palmitic acid	Palmitic acid	C16H32O2	256.2402	Fatty Acyls	Fatty acids	Saturated FA	16:0
Hexadecenoic acid	Hexadecenoic acid	C16H30O2	254.2246	Fatty Acyls	Fatty acids	Unsaturated FA	16:1
Stearic acid	Stearic acid	C18H36O2	284.2715	Fatty Acyls	Fatty acids	Saturated FA	18:0
Octadecenoic acid	Octadecenoic acid	C18H34O2	282.2559	Fatty Acyls	Fatty acids	Unsaturated FA	18:1
Octadecadienoic acid	Octadecadienoic acid	C18H32O2	280.2402	Fatty Acyls	Fatty acids	Unsaturated FA	18:2
Eicosatetraenoic acid	Eicosatetraenoic acid	C20H32O2	304.2402	Fatty Acyls	Fatty acids	Unsaturated FA	20:4
Docosapentaenoic acid	Docosapentaenoic acid	C22H34O2	330.2559	Fatty Acyls	Fatty acids	Unsaturated FA	22:5
Docosahexaenoic acid	Docosahexaenoic acid	C22H32O2	328.2402	Fatty Acyls	Fatty acids	Unsaturated FA	22:6
METABOLITES_END
#END