#METABOLOMICS WORKBENCH MariaFedorova_20210111_061749 DATATRACK_ID:2390 STUDY_ID:ST001738 ANALYSIS_ID:AN002831 PROJECT_ID:PR001112
VERSION             	1
CREATED_ON             	April 12, 2021, 9:17 am
#PROJECT
PR:PROJECT_TITLE                 	AdipoAtlas: A reference lipidome for human white adipose tissue
PR:PROJECT_SUMMARY               	Global lipidome profiling of the human white adipose tissue lipidome was
PR:PROJECT_SUMMARY               	performed using an optimized lipid extraction and fractionation protocol.
PR:PROJECT_SUMMARY               	Several chromatographic separation modes (HILIC, C18 RPC, C30 RPC) were used to
PR:PROJECT_SUMMARY               	enable high resolution of polar, amphiphilic and unpolar lipids. Two MS
PR:PROJECT_SUMMARY               	platforms (QExactive; Orbitrap Fusion Lumos) were used in various acquisition
PR:PROJECT_SUMMARY               	modes (DDA, Acquire X, PRM) to allow for the high lipid identification rates.
PR:PROJECT_SUMMARY               	Subsequently the global lipidome of visceral and subcutaneous adipose tissue of
PR:PROJECT_SUMMARY               	lean and obese individuals was quantified by MS (full MS on QExactive in
PR:PROJECT_SUMMARY               	positive and negative polarity and PRM in positive polarity).
PR:INSTITUTE                     	University of Leipzig
PR:DEPARTMENT                    	Faculty for Chemistry and Mineralogy, Biotechnological-Biomedical Center
PR:LABORATORY                    	Fedorova Lab
PR:LAST_NAME                     	Fedorova
PR:FIRST_NAME                    	Maria
PR:ADDRESS                       	Deutscher Platz 5
PR:EMAIL                         	maria.fedorova@bbz.uni-leipzig.de
PR:PHONE                         	03419731336
PR:PUBLICATIONS                  	https://www.biorxiv.org/content/10.1101/2021.01.20.427444v1
#STUDY
ST:STUDY_TITLE                   	AdipoAtlas: A Reference Lipidome for Human White Adipose Tissue
ST:STUDY_SUMMARY                 	Obesity, characterized by expansion and metabolic dysregulation of white adipose
ST:STUDY_SUMMARY                 	tissue (WAT), has reached pandemic proportions and acts as a primer for a wide
ST:STUDY_SUMMARY                 	range of metabolic disorders. Remodelling of WAT lipidome in obesity and
ST:STUDY_SUMMARY                 	associated comorbidities can explain disease etiology and provide valuable
ST:STUDY_SUMMARY                 	diagnostic and prognostic markers. To support understanding of WAT lipidome
ST:STUDY_SUMMARY                 	remodelling at molecular level, we performed in-depth lipidomics profiling of
ST:STUDY_SUMMARY                 	human subcutaneous and visceral WAT of lean and obese individuals.
ST:STUDY_SUMMARY                 	Tissue-tailored preanalytical and analytical workflows allowed accurate
ST:STUDY_SUMMARY                 	identification and semi-absolute quantification of 1636 and 737 lipid molecular
ST:STUDY_SUMMARY                 	species, respectively, and summarized here in a form of human WAT reference
ST:STUDY_SUMMARY                 	lipidome. Deep lipidomic profiling allowed to identify main lipid (sub)classes
ST:STUDY_SUMMARY                 	undergoing depot/phenotype specific remodelling. Furthermore, previously
ST:STUDY_SUMMARY                 	unanticipated diversity of WAT ceramides was uncovered. AdipoAtlas reference
ST:STUDY_SUMMARY                 	lipidome will serve as a data-rich resource for development of WAT-specific
ST:STUDY_SUMMARY                 	high-throughput methods and as a scaffold for systems medicine data integration.
ST:INSTITUTE                     	University of Leipzig
ST:DEPARTMENT                    	Faculty for Chemistry and Mineralogy, Biotechnological-Biomedical Center
ST:LABORATORY                    	Fedorova Lab
ST:LAST_NAME                     	Fedorova
ST:FIRST_NAME                    	Maria
ST:ADDRESS                       	Deutscher Platz 5
ST:EMAIL                         	maria.fedorova@bbz.uni-leipzig.de
ST:PHONE                         	03419731336
ST:NUM_GROUPS                    	4
ST:STUDY_COMMENTS                	Pools of subcutaneous and visceral white adipose tissue were generated from lean
ST:STUDY_COMMENTS                	patients (BMI < 25; n=5) and obese (BMI > 40; n=81)
ST:PUBLICATIONS                  	https://www.biorxiv.org/content/10.1101/2021.01.20.427444v1
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#FACTORS
#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           	-	SAT (ob)1	Depot location:Subcutaneous | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_SAT_ob_1;Polar_Quant_POS_SAT_ob_1;Polar_Quant_NEG_SAT_ob_1;Polar_HIL_Quant_NEG_SAT_ob_1;Unpolar_QEx_PRM_CE_SAT_ob_1
SUBJECT_SAMPLE_FACTORS           	-	SAT (ob)2	Depot location:Subcutaneous | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_SAT_ob_2;Polar_Quant_POS_SAT_ob_2;Polar_Quant_NEG_SAT_ob_2;Polar_HIL_Quant_NEG_SAT_ob_2;Unpolar_QEx_PRM_CE_SAT_ob_2
SUBJECT_SAMPLE_FACTORS           	-	SAT (ob)3	Depot location:Subcutaneous | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_SAT_ob_3;Polar_Quant_POS_SAT_ob_3;Polar_Quant_NEG_SAT_ob_3;Polar_HIL_Quant_NEG_SAT_ob_3;Unpolar_QEx_PRM_CE_SAT_ob_3
SUBJECT_SAMPLE_FACTORS           	-	SAT (ob)4	Depot location:Subcutaneous | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_SAT_ob_4;Polar_Quant_POS_SAT_ob_4;Polar_Quant_NEG_SAT_ob_4;Polar_HIL_Quant_NEG_SAT_ob_4;Unpolar_QEx_PRM_CE_SAT_ob_4
SUBJECT_SAMPLE_FACTORS           	-	SAT (ob)5	Depot location:Subcutaneous | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_SAT_ob_5;Polar_Quant_POS_SAT_ob_5;Polar_Quant_NEG_SAT_ob_5;Polar_HIL_Quant_NEG_SAT_ob_5;Unpolar_QEx_PRM_CE_SAT_ob_5
SUBJECT_SAMPLE_FACTORS           	-	SAT (ob)6	Depot location:Subcutaneous | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_SAT_ob_6;Polar_Quant_POS_SAT_ob_6;Polar_Quant_NEG_SAT_ob_6;Polar_HIL_Quant_NEG_SAT_ob_6;Unpolar_QEx_PRM_CE_SAT_ob_6
SUBJECT_SAMPLE_FACTORS           	-	SAT (lean)1	Depot location:Subcutaneous | Phenotype:lean	RAW_FILE_NAME=UP_Quant_POS_SAT_lean_1;Polar_Quant_POS_SAT_lean_1;Polar_Quant_NEG_SAT_lean_1;Polar_HIL_Quant_NEG_SAT_lean_1;Unpolar_QEx_PRM_CE_SAT_lean_1
SUBJECT_SAMPLE_FACTORS           	-	SAT (lean)2	Depot location:Subcutaneous | Phenotype:lean	RAW_FILE_NAME=UP_Quant_POS_SAT_lean_2;Polar_Quant_POS_SAT_lean_2;Polar_Quant_NEG_SAT_lean_2;Polar_HIL_Quant_NEG_SAT_lean_2;Unpolar_QEx_PRM_CE_SAT_lean_2
SUBJECT_SAMPLE_FACTORS           	-	SAT (lean)3	Depot location:Subcutaneous | Phenotype:lean	RAW_FILE_NAME=UP_Quant_POS_SAT_lean_3;Polar_Quant_POS_SAT_lean_3;Polar_Quant_NEG_SAT_lean_3;Polar_HIL_Quant_NEG_SAT_lean_3;Unpolar_QEx_PRM_CE_SAT_lean_3
SUBJECT_SAMPLE_FACTORS           	-	VAT (ob)1	Depot location:Visceral | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_VAT_ob_1;Polar_Quant_POS_VAT_ob_1;Polar_Quant_NEG_VAT_ob_1;Polar_HIL_Quant_NEG_VAT_ob_1;Unpolar_QEx_PRM_CE_VAT_ob_1
SUBJECT_SAMPLE_FACTORS           	-	VAT (ob)2	Depot location:Visceral | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_VAT_ob_2;Polar_Quant_POS_VAT_ob_2;Polar_Quant_NEG_VAT_ob_2;Polar_HIL_Quant_NEG_VAT_ob_2;Unpolar_QEx_PRM_CE_VAT_ob_2
SUBJECT_SAMPLE_FACTORS           	-	VAT (ob)3	Depot location:Visceral | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_VAT_ob_3;Polar_Quant_POS_VAT_ob_3;Polar_Quant_NEG_VAT_ob_3;Polar_HIL_Quant_NEG_VAT_ob_3;Unpolar_QEx_PRM_CE_VAT_ob_3
SUBJECT_SAMPLE_FACTORS           	-	VAT (ob)4	Depot location:Visceral | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_VAT_ob_4;Polar_Quant_POS_VAT_ob_4;Polar_Quant_NEG_VAT_ob_4;Polar_HIL_Quant_NEG_VAT_ob_4;Unpolar_QEx_PRM_CE_VAT_ob_4
SUBJECT_SAMPLE_FACTORS           	-	VAT (ob)5	Depot location:Visceral | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_VAT_ob_5;Polar_Quant_POS_VAT_ob_5;Polar_Quant_NEG_VAT_ob_5;Polar_HIL_Quant_NEG_VAT_ob_5;Unpolar_QEx_PRM_CE_VAT_ob_5
SUBJECT_SAMPLE_FACTORS           	-	VAT (ob)6	Depot location:Visceral | Phenotype:obese	RAW_FILE_NAME=UP_Quant_POS_VAT_ob_6;Polar_Quant_POS_VAT_ob_6;Polar_Quant_NEG_VAT_ob_6;Polar_HIL_Quant_NEG_VAT_ob_6;Unpolar_QEx_PRM_CE_VAT_ob_6
SUBJECT_SAMPLE_FACTORS           	-	VAT (lean)1	Depot location:Visceral | Phenotype:lean	RAW_FILE_NAME=UP_Quant_POS_VAT_lean_1;Polar_Quant_POS_VAT_lean_1;Polar_Quant_NEG_VAT_lean_1;Polar_HIL_Quant_NEG_VAT_lean_1;Unpolar_QEx_PRM_CE_VAT_lean_1
SUBJECT_SAMPLE_FACTORS           	-	VAT (lean)2	Depot location:Visceral | Phenotype:lean	RAW_FILE_NAME=UP_Quant_POS_VAT_lean_2;Polar_Quant_POS_VAT_lean_2;Polar_Quant_NEG_VAT_lean_2;Polar_HIL_Quant_NEG_VAT_lean_2;Unpolar_QEx_PRM_CE_VAT_lean_2
SUBJECT_SAMPLE_FACTORS           	-	VAT (lean)3	Depot location:Visceral | Phenotype:lean	RAW_FILE_NAME=UP_Quant_POS_VAT_lean_3;Polar_Quant_POS_VAT_lean_3;Polar_Quant_NEG_VAT_lean_3;Polar_HIL_Quant_NEG_VAT_lean_3;Unpolar_QEx_PRM_CE_VAT_lean_3
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples of human white adipose tissue from a total of 86 donors were kindly
CO:COLLECTION_SUMMARY            	provided by Matthias Blüher as a part of Leipzig Obesity BioBank. Tissue
CO:COLLECTION_SUMMARY            	collection was approved by the Ethics committee of the University of Leipzig
CO:COLLECTION_SUMMARY            	(approval number: 159-12-21052012) and all subjects gave written informed
CO:COLLECTION_SUMMARY            	consent before taking part in the study. Removed tissue samples were flash
CO:COLLECTION_SUMMARY            	frozen in liquid nitrogen and stored at -80°C until further analysis. For the
CO:COLLECTION_SUMMARY            	purpose of this study, we included adipose tissue samples from abdominal
CO:COLLECTION_SUMMARY            	visceral (VAT) and subcutaneous (SAT) fat depots of lean (BMI < 25kg/m²; n = 5)
CO:COLLECTION_SUMMARY            	and obese (BMI > 40kg/m²; n = 81) individuals. Representative tissue pools were
CO:COLLECTION_SUMMARY            	generated according to depot and phenotype specificity.
CO:SAMPLE_TYPE                   	Adipose tissue
CO:COLLECTION_LOCATION           	Leipzig, Germany
CO:STORAGE_CONDITIONS            	-80?
CO:STORAGE_VIALS                 	Plastic tubes
CO:ADDITIVES                     	none
#TREATMENT
TR:TREATMENT_SUMMARY             	Adipose tissue biopsy pools were not treated prior to sample preparation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Adipose tissue was spiked with internal standards, homogenized by high-speed
SP:SAMPLEPREP_SUMMARY            	homogenization and lipids were extracted using the Folch method.
SP:SAMPLEPREP_SUMMARY            	Triacylglycerols were depleted by EtOH/Hexane based liquid/liquid extraction.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Sample Preparation Workflow
SP:PROCESSING_STORAGE_CONDITIONS 	4?
SP:EXTRACTION_METHOD             	Folch lipid extraction
SP:EXTRACT_ENRICHMENT            	EtOH/Hexane liquid/liquid extraction
SP:EXTRACT_STORAGE               	-80?
SP:SAMPLE_DERIVATIZATION         	none
SP:SAMPLE_SPIKING                	adipose tissue specific internal standard mix
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Three chromatography types were employed to allow for optimal lipidome
CH:CHROMATOGRAPHY_SUMMARY        	separation (i.e. C18 RPC for amphiphilic lipids, C30 RPC for triacylglycerols,
CH:CHROMATOGRAPHY_SUMMARY        	HILIC for acylcarnitines). All details on the respective methods are provided in
CH:CHROMATOGRAPHY_SUMMARY        	the attached methods document
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Vanquish Horizon
CH:COLUMN_NAME                   	Acquity UPLC BEH HILIC Si column (100 x 1.0 mm; 1.7 µm, 130 Å, Waters Corp.)
CH:FLOW_GRADIENT                 	0-10 min – 0 to 10 % B (curve 5), 10-10.1 min – 10 to 0 % B (curve 5)
CH:FLOW_GRADIENT                 	followed by 5 min re-equilibration at 0% B
CH:FLOW_RATE                     	0.15 ml/min
CH:COLUMN_TEMPERATURE            	40
CH:SOLVENT_A                     	MeCN/H2O (96:4, v/v) + 5 mM ammonium acetate
CH:SOLVENT_B                     	H2O + 5 mM ammonium acetate
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	DDA and DDA with with inclusion list for acylcarnitines on polar extracts in positive ion mode
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	fmol/?g protein
MS_METABOLITE_DATA_START
Samples	SAT (ob)1	SAT (ob)2	SAT (ob)3	SAT (ob)4	SAT (ob)5	SAT (ob)6	SAT (lean)1	SAT (lean)2	SAT (lean)3	VAT (ob)1	VAT (ob)2	VAT (ob)3	VAT (ob)4	VAT (ob)5	VAT (ob)6	VAT (lean)1	VAT (lean)2	VAT (lean)3
Factors	Depot location:Subcutaneous | Phenotype:obese	Depot location:Subcutaneous | Phenotype:obese	Depot location:Subcutaneous | Phenotype:obese	Depot location:Subcutaneous | Phenotype:obese	Depot location:Subcutaneous | Phenotype:obese	Depot location:Subcutaneous | Phenotype:obese	Depot location:Subcutaneous | Phenotype:lean	Depot location:Subcutaneous | Phenotype:lean	Depot location:Subcutaneous | Phenotype:lean	Depot location:Visceral | Phenotype:obese	Depot location:Visceral | Phenotype:obese	Depot location:Visceral | Phenotype:obese	Depot location:Visceral | Phenotype:obese	Depot location:Visceral | Phenotype:obese	Depot location:Visceral | Phenotype:obese	Depot location:Visceral | Phenotype:lean	Depot location:Visceral | Phenotype:lean	Depot location:Visceral | Phenotype:lean
CAR 10:0	2.583465792	1.443836632	1.244684839	1.076651306	1.245150807	0.883857269	2.371751727	1.310887538	2.270883643	1.8629869	0.883379692	1.693812318	2.099727288	1.00360607	1.456269197	0.653009501	2.134157739	0.833566076
CAR 12:0	1.131658261	0.881430868	0.746229705	0.8121375	0.751112657	0.332985405	1.169280733	0.79754177	1.426500879	1.062649751	0.787857058	1.296157521	0.8493683	0.707074465	0.651236003	0.610977468	1.403158983	0.516122389
CAR 13:0	0.197972157	0.134455214	0.101895575	0.145594024	0.184451099	0.032931035	0.242725651	0.203836759	0.244846874	0.287149488	0.086121291	0.149952993	0.367501795	0.167069663	0.167983126	0.186156437	0.282259804	0.292802546
CAR 14:0	2.258601026	1.887009834	1.33340081	1.896995851	1.274190814	0.799734581	2.452238643	2.006912591	3.564364467	1.858575891	1.556191068	3.057855852	2.021625484	1.929741498	1.792210805	1.785447916	3.295962476	1.490284358
CAR 15:0	0.284889697	0.216220363	0.1477426	0.268868768	0.187383358	0.065225009	0.210040692	0.410634845	0.396504015	0.162427994	0.202585453	0.34459158	0.198622629	0.266230621	0.241813779	0.349890464	0.455936578	0.197578186
CAR 16:0	17.71316333	12.38383009	9.458735817	10.90348817	9.03975982	5.637221773	13.64852572	17.06190706	24.11363155	13.90030046	10.64907604	18.72965358	10.20001218	13.51257271	12.82920795	16.1304321	19.76482333	10.37899837
CAR 16:1	3.599406519	3.07470798	2.72687394	2.865972801	2.229494654	1.118069189	4.522794972	3.335132785	9.052398277	2.766302326	2.676397831	4.502325055	3.271935322	3.472271811	2.775879763	1.814370785	4.805870548	1.651488895
CAR 16:2	0.262228849	0.175465781	0.104876721	0.206996717	0.097961247	0.035890059	0.324590787	0.174414121	0.354788782	0.154822113	0.180956231	0.399773041	0.455237114	0.227845635	0.152495622	0.113515154	0.312159349	0.137361899
CAR 17:0	0.50235893	0.312923655	0.21498364	0.347528912	0.24182934	0.128593177	0.351808643	0.806175453	0.797573843	0.364618218	0.284389646	0.546017412	0.317822538	0.399248511	0.379913798	0.774594991	0.752221781	0.466879012
CAR 18:0	3.275846764	2.090874813	1.347990791	1.878029624	1.850593563	1.476327095	2.359175109	4.095973313	3.793994372	3.684989105	1.890970569	3.521840191	2.074882169	2.780894003	2.501708302	4.942389642	4.409556901	5.305772224
CAR 18:1	15.61041284	12.12491763	9.941018762	10.94551393	9.171165335	7.511957652	13.64899971	17.23795919	26.80949173	16.45534221	11.8412995	16.97272148	9.856262277	13.26750397	11.80759113	12.0038395	20.52404463	16.20003205
CAR 18:2	4.196356765	3.131259082	2.154524779	2.599886489	2.368676607	1.608955469	3.420489468	3.706651048	4.988303257	3.739484239	3.167630901	4.494636968	3.679544656	3.512945779	3.651791637	2.446782953	4.347892308	2.791796725
CAR 18:3	0.372926347	0.315626676	0.219835354	0.291733909	0.252359233	0.146592342	0.2901797	0.291102391	0.356248556	0.378853276	0.278341102	0.327800485	0.340974662	0.372220734	0.411917433	0.230848066	0.386072851	0.237946993
CAR 2:0	779.2893409	499.5644643	496.1863945	653.4089814	320.4265754	201.914643	704.0753523	442.021537	867.1437392	408.9997285	594.9805132	797.8688883	473.7715553	565.0883008	509.1503216	586.7579783	1005.045706	453.0873609
CAR 20:4	1.148768092	0.79081123	0.658834599	0.740730984	0.675844328	0.485713765	0.720519107	0.862866234	1.017683203	0.704829784	0.655430827	1.044816135	0.804933015	0.743594757	0.768916953	0.811103293	1.264709827	1.101042884
CAR 20:5	0.036492523	0.02986968	0.026746308	0.068080796	0.027549524	0.028387918	0.0073064	0.035636393	0.016326479	0.024308155	0.046586057	0.013976184	0.045983852	0.072789318	0.06968346	0.026259695	0.036323213	0.037393785
CAR 20:6	0.05081652	0.074823721	0.096221681	0.085797807	0.022686928	0.016537918	0.088750849	0.08360468	0.104202517	0.045023252	0.070155692	0.116941559	0.052641566	0.071816959	0.096565612	0.062104159	0.046577875	0.06703827
CAR 22:4	0.041915467	0.026886348	0.017490634	0.018111669	0.013119537	0.012784662	0.01561122	0.039691722	0.051052965	0.0501907	0.014388162	0.00997032	0.008013662	0.019253816	0.02050002	0	0.048754115	0.009024381
CAR 22:5	0.02524486	0.009114089	0	0	0.009227812	0.009333415	0	0.007676304	0.006864054	0	0	0.013372772	0.022652983	0.00653143	0	0	0.01445929	0.0147446
CAR 22:6	0.020015501	0.032508284	0.02619646	0.016177989	0.005096067	0.022146694	0.014205522	0.003534829	0	0.008073281	0.007060539	0.007139008	0.020280582	0.006317041	0	0.007081156	0.005651184	0
CAR 3:0	62.39512896	43.31111743	36.29676589	45.28843931	23.76927094	20.96512081	45.62294608	43.12542999	43.6211156	25.12325293	56.23969951	64.55670898	72.36943098	48.0991072	71.85333035	342.9037583	82.9235963	82.71024317
CAR 4:0	26.93332305	16.22638376	11.05112378	21.00826962	20.98013808	8.705378505	15.72892394	12.05171061	20.52520653	10.84910979	18.53008827	28.62751561	40.55941406	20.97788574	24.93893645	15.52763861	21.5263789	12.98176818
CAR 5:0	9.726309618	8.618629488	5.891438039	8.34541268	7.516955577	4.53244349	4.189879551	5.733307142	7.161514815	4.757997585	5.537339598	10.51685218	10.12768171	6.85364727	6.644934044	4.041239881	6.581764248	5.000745186
CAR 6:0	6.738247428	4.193890636	3.798512129	4.630012845	5.562949958	2.54727171	5.362004774	3.582666047	7.51567105	5.87870483	4.031920714	7.261589688	7.046168413	4.749291235	5.318366185	2.631449598	6.317605544	2.81697609
CAR 7:0	0.961589598	0.65932594	0.707993523	0.777922454	0.961017695	0.571734775	0.851979408	0.658713838	0.739056416	0.770688873	0.672848862	1.330860326	1.398654659	1.088648745	0.731340214	0.800842862	0.999566373	0.758118055
CAR 8:0	1.9565935	1.145136153	0.851482344	1.199515578	1.059750445	0.756838015	1.430852609	1.000248272	1.605635899	1.157082992	0.757785671	1.551947844	1.960751685	1.044962313	1.274560744	0.55827282	1.479612274	0.622436841
CAR 9:0	0.188118685	0.103739225	0.116779843	0.182788442	0.160025175	0.15057817	0.128119191	0.079144268	0.112948482	0.243649374	0.125438232	0.157496402	0.244533813	0.113070579	0.129667285	0.125756385	0.170697506	0.130932415
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula_Neutral	Exact_mass	retention time [min]	Column	ISTD
CAR 10:0	C17H33NO4	315.241	8.67	HILIC	CAR 8:0 (d3)
CAR 12:0	C19H37NO4	343.2723	8.56	HILIC	CAR 14:0 (d9)
CAR 13:0	C20H39NO4	357.2879	8.15	HILIC	CAR 14:0 (d9)
CAR 14:0	C21H41NO4	371.3036	8.36	HILIC	CAR 14:0 (d9)
CAR 15:0	C22H43NO4	385.3192	8.12	HILIC	CAR 14:0 (d9)
CAR 16:0	C23H45NO4	399.3349	8.04	HILIC	CAR 16:0 (d3)
CAR 16:1	C23H43NO4	397.3192	8.09	HILIC	CAR 16:0 (d3)
CAR 16:2	C23H41NO4	395.3036	8.14	HILIC	CAR 16:0 (d3)
CAR 17:0	C24H47NO4	413.3505	7.95	HILIC	CAR 16:0 (d3)
CAR 18:0	C25H49NO4	427.3662	8.04	HILIC	CAR 16:0 (d3)
CAR 18:1	C25H47NO4	425.3505	7.92	HILIC	CAR 16:0 (d3)
CAR 18:2	C25H45NO4	423.3349	8.13	HILIC	CAR 16:0 (d3)
CAR 18:3	C25H43NO4	421.3192	8.15	HILIC	CAR 16:0 (d3)
CAR 2:0	C9H17NO4	203.1158	11.3	HILIC	CAR 2:0 (d3)
CAR 20:4	C31H54NO4	504.4053	7.86	HILIC	CAR 16:0 (d3)
CAR 20:5	C27H43NO4	445.3192	7.97	HILIC	CAR 16:0 (d3)
CAR 20:6	C27H41NO4	443.3036	7.6	HILIC	CAR 16:0 (d3)
CAR 22:4	C29H49NO4	475.3662	7.88	HILIC	CAR 16:0 (d3)
CAR 22:5	C29H47NO4	473.3505	7.86	HILIC	CAR 16:0 (d3)
CAR 22:6	C29H45NO4	471.3349	7.71	HILIC	CAR 16:0 (d3)
CAR 3:0	C10H19NO4	217.1314	10.85	HILIC	CAR 3:0 (d3)
CAR 4:0	C11H21NO4	231.1471	10.34	HILIC	CAR 4:0 (d3)
CAR 5:0	C12H23NO4	245.1627	9.99	HILIC	CAR 5:0 (d9)
CAR 6:0	C13H25NO4	259.1784	9.66	HILIC	CAR 5:0 (d9)
CAR 7:0	C14H27NO4	273.194	9.45	HILIC	CAR 5:0 (d9)
CAR 8:0	C15H29NO4	287.2097	9.01	HILIC	CAR 8:0 (d3)
CAR 9:0	C16H31NO4	301.2253	8.87	HILIC	CAR 8:0 (d3)
METABOLITES_END
#END