#METABOLOMICS WORKBENCH shancock_20250219_170319 DATATRACK_ID:5649 STUDY_ID:ST003758 ANALYSIS_ID:AN006171 PROJECT_ID:PR002341
VERSION             	1
CREATED_ON             	February 20, 2025, 2:22 pm
#PROJECT
PR:PROJECT_TITLE                 	Untargeted lipidomics of gemcitabine-resistant PDAC cells
PR:PROJECT_SUMMARY               	Pancreatic ductal adenocarcinoma (PDAC) is a highly aggressive disease with few
PR:PROJECT_SUMMARY               	treatment options and poor survivability. In this work we sought to characterise
PR:PROJECT_SUMMARY               	metabolic adaptations to gemcitabine (GEMC)-based chemotherapy exposure to
PR:PROJECT_SUMMARY               	discover new therapeutic targets for improving treatment efficacy. We show that
PR:PROJECT_SUMMARY               	GEMC resistance (GEMR) upregulates de novo lipogenesis in Panc1 and MiaPaCa2
PR:PROJECT_SUMMARY               	cells.
PR:INSTITUTE                     	Victor Chang Cardiac Research Institute
PR:LAST_NAME                     	Hancock
PR:FIRST_NAME                    	Sarah
PR:ADDRESS                       	Lowy Packer Building, 405 Liverpool Street, Darlinghurst, NSW, 20210 Australia
PR:EMAIL                         	s.hancock@victorchang.edu.au
PR:PHONE                         	+61414537526
#STUDY
ST:STUDY_TITLE                   	Untargeted lipidomics of gemcitabine-resistant cells
ST:STUDY_SUMMARY                 	In this work we developed gemcitabine (GEMC) resistant (GEMR) PDAC cell lines
ST:STUDY_SUMMARY                 	from Panc1 and MiaPaCa2 cells. This dataset contains results and raw data for
ST:STUDY_SUMMARY                 	untargeted lipidomics of Panc1 cells, including control (CON), and GEMR cells
ST:STUDY_SUMMARY                 	alongside internal quality controls (iQC) and blank samples for background
ST:STUDY_SUMMARY                 	subtraction (as described under sample prep). Untargeted lipidomics enabled the
ST:STUDY_SUMMARY                 	quantification of more than 400 distinct molecular lipid species within Panc1 &
ST:STUDY_SUMMARY                 	MiaPaCa2 control (CON) & GEMR cells from 12 different classes of lipid, with 79
ST:STUDY_SUMMARY                 	molecular species being differentially abundant between MiaPaCa2 control and
ST:STUDY_SUMMARY                 	GEMR cells following unpaired t test. Data were analysed using MS-DIAL 4.9.
ST:INSTITUTE                     	Victor Chang Cardiac Research Institute
ST:LAST_NAME                     	Hancock
ST:FIRST_NAME                    	Sarah
ST:ADDRESS                       	Lowy Packer Building, 405 Liverpool Street, Darlinghurst, NSW, 2010, Australia
ST:EMAIL                         	s.hancock@victorchang.edu.au
ST:PHONE                         	+61414537526
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	Blank_cells_neg	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_neg.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Blank_cells_neg_20211210204022	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_neg_20211210204022.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Blank_cells_pos	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_pos.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Blank_cells_pos_20211210152840	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_pos_20211210152840.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_neg	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_neg.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_neg_20211210211133	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_neg_20211210211133.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_pos	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_pos.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_pos_20211210155952	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_pos_20211210155952.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_1_neg	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_1_neg.mzML; protein amount=277.5669498
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_1_pos	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_1_pos.mzML; protein amount=277.5669498
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_2_neg	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_2_neg.mzML; protein amount=222.8989234
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_2_pos	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_2_pos.mzML; protein amount=222.8989234
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_3_neg	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_3_neg.mzML; protein amount=252.7464251
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_3_pos	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_3_pos.mzML; protein amount=252.7464251
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_1_neg	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_1_neg.mzML; protein amount=239.1103887
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_1_pos	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_1_pos.mzML; protein amount=239.1103887
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_2_neg	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_2_neg.mzML; protein amount=244.7938146
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_2_pos	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_2_pos.mzML; protein amount=244.7938146
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_3_neg	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_3_neg.mzML; protein amount=250.0487649
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_3_pos	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_3_pos.mzML; protein amount=250.0487649
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were obtained from established immortalised adherent human pancreatic
CO:COLLECTION_SUMMARY            	ductal adenocarcinoma cells (MiaPaCa2). Cells were cultured in high glucose DMEM
CO:COLLECTION_SUMMARY            	containing 4.5 g/L glucose and 4 mM glutamine and were supplemented with 10%
CO:COLLECTION_SUMMARY            	FCS. Cells were cultured under 5% CO2 at 37ºC and routinely passaged every 2-3
CO:COLLECTION_SUMMARY            	days (when ~80-90% confluent). Cell lines were regularly screened for mycoplasma
CO:COLLECTION_SUMMARY            	infection.
CO:SAMPLE_TYPE                   	Pancreas
#TREATMENT
TR:TREATMENT_SUMMARY             	MiaPaCa2 GEMR cells were produced by serial treatment with escalating doses of
TR:TREATMENT_SUMMARY             	gemcitabine for approximately 12 weeks. The final concentration of GEMC for
TR:TREATMENT_SUMMARY             	Panc1 cells was 64 nM, resulting in a half-maximal inhibitory concentration of
TR:TREATMENT_SUMMARY             	92.2 nM (approximately 3x increase over control (CON) cells, 30.6 nM)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Lipids were extracted from cells grown to 80-90% confluency in 6 well plates
SP:SAMPLEPREP_SUMMARY            	using a modified methyl tert-butyl ether (MTBE) method. Adherent cells were
SP:SAMPLEPREP_SUMMARY            	washed with ice-cold PBS and scraped into methanol containing 0.01% butylated
SP:SAMPLEPREP_SUMMARY            	hydroxytoluene and 100 pmol each of internal standards (phosphatidylcholine
SP:SAMPLEPREP_SUMMARY            	19:0/19:0, phosphatidylethanolamine 17:0/17:0, phosphatidylserine 17:0/17:0,
SP:SAMPLEPREP_SUMMARY            	lysophosphatidylcholine 17:0, lysophosphatidylethanolamine 14:0,
SP:SAMPLEPREP_SUMMARY            	phosphatidylglycerol 17:0/17:0, phosphatidic acid 17:0/17:0, ceramide
SP:SAMPLEPREP_SUMMARY            	d18:1/17:0, dihydrosphingomyelin 12:0, cholesteryl ester 22:1, diacylglycerol
SP:SAMPLEPREP_SUMMARY            	17:0/17:0, D5-triacylglycerol 16:0/16:0/16:0 and cardiolipin
SP:SAMPLEPREP_SUMMARY            	14:0/14:0/14:0/14:0). An empty well was also scraped for use in background
SP:SAMPLEPREP_SUMMARY            	subtraction. To this, MTBE was added at a ratio of 3:1 v/v, and extracts were
SP:SAMPLEPREP_SUMMARY            	rotated overnight at 4ºC. Following overnight rotation, 1 part of ice-cold 150
SP:SAMPLEPREP_SUMMARY            	mM ammonium acetate was added, samples were vortexed vigorously and centrifuged
SP:SAMPLEPREP_SUMMARY            	at 2000 x g for 5 min. The upper organic phase containing lipids was transferred
SP:SAMPLEPREP_SUMMARY            	into a 1.5 mL autosampler vial and dried under N2 at 37ºC Dried lipids were
SP:SAMPLEPREP_SUMMARY            	reconstituted in chloroform:methanol:water (60:30:4.5 v/v/v), transferred to a
SP:SAMPLEPREP_SUMMARY            	sleeved vial, and stored at -20ºC until analysis. The aqueous phase containing
SP:SAMPLEPREP_SUMMARY            	the protein pellet was dried under N2 and digested with 1M NaOH overnight at
SP:SAMPLEPREP_SUMMARY            	4ºC. Digested protein was diluted 1:2 v/v with water and protein concentration
SP:SAMPLEPREP_SUMMARY            	was determined using a Pierce BCA assay kit (ThermoFisher Scientific)
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	Acetonitrile:water (3:2 v/v), 10 mM Ammonium Formate, 0.1% Formic acid
CH:SOLVENT_B                     	Acetonitrile:isopropanol (1:9 v/v), 10 mM Ammonium Formate, 0.1% Formic acid
CH:FLOW_GRADIENT                 	As described by Hu et al. 2008 J Proteome Research
CH:FLOW_RATE                     	0.26 ml/min
CH:COLUMN_TEMPERATURE            	60
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Source conditions were as follows: a spray voltage 4.0 kV in positive ion mode
MS:MS_COMMENTS                   	and 3.5 kV in negative ion mode, capillary temperature 290°C, S lens RF 50, and
MS:MS_COMMENTS                   	auxiliary gas heater temperature of 250°C. Nitrogen was used as both source and
MS:MS_COMMENTS                   	collision gas, with the sheath gas flow rate set at 20 and the auxiliary gas
MS:MS_COMMENTS                   	flow rate at 5 (arbitrary units). Data were acquired in full scan/data-dependent
MS:MS_COMMENTS                   	MS2 mode (full-scan resolution 70,000 FWHM, max ion injection time 50 ms, scan
MS:MS_COMMENTS                   	range m/z 200–1,500), with the 10 most abundant ions being subjected to
MS:MS_COMMENTS                   	collision-induced dissociation using an isolation window of 1.5 Da and a
MS:MS_COMMENTS                   	normalized stepped collision energy of 15/27 eV. Product ions were detected at a
MS:MS_COMMENTS                   	resolution of 17,500. An exclusion list for background ions was developed using
MS:MS_COMMENTS                   	extraction blanks, and mass calibration was performed in both positive and
MS:MS_COMMENTS                   	negative ionization modes before analysis to ensure mass accuracy of 5 ppm in
MS:MS_COMMENTS                   	full-scan mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/mg protein
MS_METABOLITE_DATA_START
Samples	MiaPaCa2_CON_1_neg	MiaPaCa2_CON_2_neg	MiaPaCa2_CON_3_neg	MiaPaCa2_GEMR_1_neg	MiaPaCa2_GEMR_2_neg	MiaPaCa2_GEMR_3_neg
Factors	Sample source:MiaPaCa2 cells | group:CON	Sample source:MiaPaCa2 cells | group:CON	Sample source:MiaPaCa2 cells | group:CON	Sample source:MiaPaCa2 cells | group:GEMR	Sample source:MiaPaCa2 cells | group:GEMR	Sample source:MiaPaCa2 cells | group:GEMR
CL 14:0_16:1_18:1_18:1	0.030101215	0.047251793	0.1258101481265607	0.013422084	0.018943395480701376	0.011647200629179148
CL 16:0_16:1_18:1_18:1	0.022081136	0.11624367176871735	0.14759122160742266	0.069205257	0.013430193253120096	0.026716753
CL 16:0_18:0_18:0_22:0	2.570812552681772	2.9777736623934974	2.679161088	1.6312244508972806	2.8435273141059683	2.461053335717892
CL 16:0_18:1_16:0_18:1	0.061560451	0.5845158108049031	0.3517021664762411	0.4586421633305112	0	0.21362019379253502
CL 16:0_18:1_16:1_18:1	0.22787317396672688	0.7802937662908693	0.6412037784871484	0.5651762842091174	0.3185655996970627	0.4216647352942881
CL 16:0_18:1_18:1_18:1	0.13839366883590495	0.42431062880540993	0.34056636916239896	0.3725776980594998	0.2652727901940334	0.3497704998710927
CL 16:1_16:1_16:1_18:1	0.2741624495206226	0.23284626805771871	0.4100692966833635	0.11007519126298433	0.11384554389888603	0.1123120767966073
CL 16:1_16:1_18:1_18:1	0.40747968218614716	0.4308682915752103	0.891293677	0.24602528147091782	0.2769184347606196	0.2783419727843072
CL 16:1_18:1_16:1_18:1	2.4453545746462217	2.4091660205814756	2.774073688847929	1.7323319447000218	1.9172152756680516	1.9560742011159202
CL 16:1_18:1_16:1_18:2	0.8161287172288616	0.6411158018630743	0.6807526567327847	0.44019025043923166	0.4977552853213692	0.4346670586857075
CL 16:1_18:1_18:1_18:1	1.5778773900194796	1.7541049561660038	1.9762378026516405	1.7225697886139506	2.0766530047941907	2.159100305162893
CL 16:1_18:1_18:1_18:2	1.181029996907925	1.1967254308045325	1.268450390518954	0.9499184047993763	0	1.1034422435683604
CL 18:1_18:1_18:1_18:1	0.2818149353007676	0.26257139076974667	0.3428949236042463	0.3912764828556911	0.6494491740616605	0.6073676751726069
CL 18:1_18:1_18:1_18:2	0.3782808386255035	0.35847094369832866	0.413982497	0.4389259728589989	0.6810072375925078	0.6432675572021621
CL 24:0_18:1_18:1_18:1	0	0	0	0	0.7397588714362733	0
PC 14:0_14:0	0.8576625266767975	1.137585255483129	0.8788553726978442	0.3075994456054279	0.39368067403796986	0.38111947824470915
PC 14:0_16:0	2.0905718112374476	2.764297456470037	2.2909538437032704	1.882378916235177	2.0177509051192546	1.9522154793416868
PC 14:0_16:1	1.2117775287680177	2.1324520632505064	1.4582616183163046	0.7158161127677972	0.7767557597837206	0.7123069289130934
PC 15:0_16:1	0.12210791768784615	0.20613541370761815	0.15208661128971976	0.10772008295254813	0.093811574	0.094901714
PC 16:0_16:0	2.3745575560261565	3.7322583353266765	2.842459967318649	3.3985888207019563	3.312081473161452	3.326458715150754
PC 16:0_16:1	11.318412506476685	20.825234401528384	14.391222184443128	11.691636392078172	10.438611430179042	10.16475825563964
PC 16:0_17:1	1.1244528055993548	1.6881512705698014	1.3474688614842558	1.2494481981732772	1.0616657814289352	1.0294158304365706
PC 16:0_18:0	0.4911128389304452	0.694191682	0.5705386400841882	0.7879683949687347	0.8127866843163891	0.7651215335536075
PC 16:0_18:1	25.398960307498918	39.28688933373393	31.95395110435594	36.24073075252449	31.559362611193258	32.02722649945556
PC 16:0_20:4	0.39789278891051266	0.6206026487431153	0.4547513798291822	0.47002228044520966	0.40890318987497737	0.3560800434596724
PC 16:0_20:5	0.042456525	0.065989203	0.041603063253453997	0.034249484	0.031833862	0.026565127
PC 16:0_22:6	0.14201245042093324	0.24665035185491868	0.17552831669993121	0.2074403868028205	0.14724983963968674	0.138315399
PC 16:0_24:1	0.094618294	0.1280039494458393	0.11030170399798388	0.1398645132404841	0.1176910600355599	0.11036058499272539
PC 16:0_26:1	0.16731022938562634	0.22816412447126763	0.18249270372867266	0.1936351198140589	0.15986161239449423	0.14919942763797903
PC 16:1_16:1	0.8569854674445846	1.789497291929427	1.1156076937898274	0.8649798036634438	0.8244952309123432	0.8069680429669632
PC 16:1_17:1	0.12167579659250673	0.17804776246001017	0.1466685359200286	0.17137729296419985	0.11814646362504963	0.12970270539274834
PC 16:1_18:1	8.559391325823503	14.262100493656716	11.131578648009077	10.422734672125813	9.614863207	9.397923535545933
PC 16:1_18:2	0.2127269204744461	0.3566634539342041	0.2963475810901211	0.24235468282661538	0.2160056489720776	0.2190750258667883
PC 16:1_20:4	0.062611061	0.1043240629290618	0.078410726	0.066231544	0.057416649482935546	0.052906936765980565
PC 16:1_22:6	0.042184167	0.078892463	0.05579591	0.040551325	0.041913524959506794	0.038509122
PC 17:0_18:1	0.7038842781348947	0.9018180870877163	0.8008379324317251	1.0648673888094675	0.9382439139451257	0.9401237699601844
PC 17:1_18:1	0.7871248547154782	1.2306109909423966	0.9974939617493837	0.9824740389660157	1.031257286573869	0.9896044459448342
PC 18:0_18:1	7.644295296227665	7.223341910763501	6.669324490752083	8.016980503569071	11.255269932540157	9.183741393616149
PC 18:0_20:4	0.1778829702314771	0.2437283481315078	0.1843886183905238	0.18661035171697207	0.23125471686981927	0.19062754517606015
PC 18:0_22:5	0.13792237722372086	0.17110058572833575	0.14597241460931437	0.14216925768235664	0.15366758612625095	0.16353399573160748
PC 18:0_22:6	0.11259438000061243	0.13735438561956187	0.1343722665250211	0.11555372692062496	0.15054320735850363	0.13335857243013477
PC 18:1_18:1	23.596689711598497	29.006420146324707	25.986445948495493	27.695588561056756	31.19062194634876	32.979500877289176
PC 18:1_18:2	1.924025624979297	2.6956559468503585	2.351597211642791	2.0607130228076715	2.285081490260571	2.202896548650022
PC 18:1_19:1	0.5468716970412212	0.7139172459563002	0.6459488758367665	0.7952447441742275	0.6328043418762681	0.6206155358413916
PC 18:1_20:1	2.961515305048717	3.512692108487565	3.583131818237983	4.295275155927559	3.8814740208779446	3.658275443729943
PC 18:1_20:2	0.3489608737896733	0.41911353965580794	0.42019412935215944	0.4453835593533377	0.40946061057432576	0.41256621451867265
PC 18:1_20:3	0.37753836589491935	0.5852797625829242	0.4836971879057596	0.4845107210915937	0.4332553741639923	0.4151594647912636
PC 18:1_20:4	0.6064062201386761	0.9596826213408015	0.7414966626415506	0.8266156892889365	0.8273118202629736	0.7579703419339148
PC 18:1_21:1	0.078735651	0.095523968	0.092502403	0.1043824982355246	0.073342758	0.070087967
PC 18:1_22:1	0.35617710030157596	0.3876106879603942	0.43380966666516335	0.4761879271222936	0.4982182327146917	0.4509474954451066
PC 18:1_22:2	0.089000964	0.097262233	0.10330969492865946	0.14455993737075565	0.1844432488926571	0.16043635511416965
PC 18:1_22:4	0.081694796	0.14069503571863728	0.10700148836196247	0.15912132036540907	0.16297720210964015	0.12669902523429602
PC 18:1_22:5	0.17888364147476213	0.3162463394293702	0.24327402891103095	0.2929590859039003	0.292252911	0.2933840596928759
PC 18:1_22:6	0.249993971	0.3654509644728523	0.32169008313797665	0.3156652900617073	0.35619641247626166	0.36180476999723593
PC 18:1_24:1	0.3177251964061331	0.3871988946979341	0.3373218637067879	0.41441659	0.3675518437835485	0.35325633345966423
PC 18:1_24:2	0.061811085820705006	0.070547069	0.062228582	0.096063279	0.10012469000537466	0.095199744
PC 18:1_26:1	0.32085012609416214	0.3754730360641176	0.35321479811383827	0.3348780354960995	0.2566004955429623	0.2743725583765141
PC 18:1_26:2	0.063428614	0.084780713	0.07512443	0.087935854	0.10327065310847268	0.099880518
PC 18:1_28:1	0.065405377	0.079147484	0.065929107	0.050903198964503744	0.033526723	0.041294313442370306
PC 18:2_18:2	0.10031765922732316	0.18382995543219824	0.12161509017780311	0.12458724329730374	0.11014454279624626	0.10108920206240718
PC 19:0_18:1	0.10882771665006706	0.11156513511727255	0.10890955060326703	0.1429899168617032	0.1366031782433051	0.12220815999828792
PC 26:0_18:1	0.1265297	0.15175586946003755	0.1326390631451458	0.10477542468061823	0.10964020156464212	0.10922260446071917
PC 34:0	0	0	0	0.1291785611507458	0.077567494	0.055213241
PC 40:4	0.063343769	0.10087953964732387	0.077735548	0.10730753125109134	0.08549093	0.064640046
PC O-16:0_14:0	1.545058531314315	1.857603894837043	1.644144924	1.219442431556606	0.9317805950497714	0.9254667918298076
PC O-16:0_16:0	3.454694987732917	5.0408783745219745	4.394888907744242	4.085000265079141	2.4861558824908245	2.7082177163156445
PC O-16:0_16:1	5.0499473231029395	7.862159771	6.580719000991577	3.692130684301737	2.371183931	2.570284705835378
PC O-16:0_18:1	9.565612003303272	14.030653030519808	12.658517505405797	11.795776319970505	7.7295278479785585	7.729498064642671
PC O-16:0_20:4	0.6730242434961066	1.1964918268254028	0.771066446	0.8484927399562979	0.33193601400165074	0.35312829029564446
PC O-16:0_20:5	0.088981609	0.13989070462241088	0.09994154	0.074365723	0.035030476	0.035424149
PC O-16:0_22:4	0.067235199	0.11860820994854417	0.093391394	0.10114038957525397	0.065534246	0.059556781340023776
PC O-16:1_14:0	0.13323280144415078	0.1295022037392776	0.1375388205470355	0.074249589	0.080141281	0.070030402
PC O-16:1_16:0	0.3249872823172506	0.33203181857853087	0.3976860285189759	0.29549248360966046	0.32581903062086714	0.2607845980461451
PC O-16:1_16:1	0.2123188675835206	0.26771726153618897	0.26987161937788173	0.14583773998710436	0.14972262048245497	0.14165074296148575
PC O-16:1_18:1	0.4871098560308137	0.5599546588826854	0.6171502663410161	0.42108379525156064	0.3395047565731387	0.3406468106661052
PC O-16:2_18:0	1.345990348765459	1.8675658955554857	1.6320826966094422	1.1920922176347475	0.7283713965430433	0.7982679355845178
PC O-18:0_16:0	0.6429129832521087	0.8232532089010227	0.7618203151208497	0.8255657652553031	0.7642483832231365	0.8014297325426015
PC O-18:0_18:1	1.5607820700691477	1.9805314006767103	2.0651452042848444	1.968511937505835	1.9889095981906004	1.9394739604641174
PC O-18:0_20:4	0.1469073081933228	0.20668969714241262	0.18225864931741992	0.20613002039544262	0.17791226785182013	0.16479301197855878
PC O-18:0_22:5	0.060311707	0.091386083	0.074340267	0.090853942	0.074404717	0.062790697
PC O-18:0_22:6	0.064733585	0.097181876	0.07831041	0.096293169	0.08029602	0.073998224
PC O-18:1_18:1	1.972840965720137	2.5475408847506973	2.557572231682135	2.379343901123857	2.163755583775249	2.1134020807022895
PC O-18:1_22:4	0.048513860411987686	0.1004454737669494	0.068875195	0.09146715	0.052975207	0.028620129
PC O-18:1_22:6	0.10261717293064437	0.17051564522517998	0.13743272998691916	0.16604251223067903	0.12012001888394108	0.11257002021007471
PC O-18:2_18:1	0.18720042972642986	0.2513653392248224	0.23268590293660651	0.17200565453116254	0.13319821544286053	0.11824542508684409
PC O-20:0_18:1	0.2925745824879691	0.32213340626004267	0.319243181	0.2459762221705055	0.2484908995746453	0.22016479649674778
PC O-20:1_18:1	0.24410607074406818	0.3139321098119599	0.28084229850504105	0.2577960628602286	0.20326792	0.20187124427371225
PC O-22:0_16:0	0.050902944	0.040864916935127005	0.047968025233531275	0.024631491	0.029613449237068216	0.027706442951092054
PC O-22:1_18:1	0.21226713477633208	0.2041090906535678	0.2125983953229467	0.10467657808122126	0.095056439	0.1006800299238156
PC O-24:1_16:0	0.32065834655554315	0.2993612994930176	0.304821467	0.16161027583549922	0.18182367977726965	0.17105278645067043
PC O-24:1_18:1	0.30458770215774367	0.24814889422169964	0.26553117324444636	0.11357467475263516	0.13252923664247057	0.1178548945595727
PC O-26:1_16:0	0.085186186	0.077636251	0.08592164	0.030804313	0.036580899807372835	0.032206348
PC O-26:1_18:1	0.044958725	0.030953313889895806	0.044057448	0.015670359479047085	0.017387531916382825	0.014587151
PE 14:0_16:1	0.081611663	0.11251156101637579	0.087423189	0.028435051127309523	0.035270562	0.032756544512889715
PE 16:0_16:0	0.12055780922064929	0.18309399544859276	0.14118588090066497	0.14656880722336968	0.11394697193611734	0.11004264498663949
PE 16:0_16:1	2.3779550135414436	3.421057553704408	2.9476332182760174	1.4323438879377866	1.2178480887266798	1.208087584224298
PE 16:0_18:1	9.721875449512277	13.009672276285263	10.837845957804761	6.773427013505091	7.032285829132217	6.883630581
PE 16:0_20:4	0.825449422	1.2079591076902416	0.913616811	0.4266706846477301	0.49614029747433497	0.46785598376925985
PE 16:1_16:1	0.4948418249094144	0.495647992	0.4533263816430869	0.16613505658643554	0.18330487934968812	0.18106935748247246
PE 16:1_18:1	7.005545985733197	6.854754563946713	6.588242787837041	3.3573590329447334	4.523996949408436	4.1560448242381405
PE 16:1_18:2	0.1620766939851991	0.1421724822287757	0.1263162568604674	0.055474072	0.081033163	0.074409271
PE 16:1_20:4	0.1606961593179946	0.1386412886944542	0.13257837303071213	0.046648155	0.080597663	0.067586179
PE 17:0_18:1	0.4761504741519883	0.4855706069403144	0.418519245	0.34596212637368445	0.3852895067178875	0.3769456137842562
PE 17:1_18:1	0.5976465968370052	0.5170765183292142	0.4639284983924341	0.3290390516507234	0.4989896380817266	0.5086368982069615
PE 18:0_18:1	11.23072403	11.398171775119328	10.912201869625195	10.014194242473446	13.27660257487508	12.812807763902322
PE 18:0_20:1	0.3348843832317999	0.2913181650972011	0.32003031134908316	0.32116581068803063	0.4560502487670884	0.3939042879921528
PE 18:0_20:3	0.13517509729918223	0.14330880385142944	0.12706097725747612	0.075469636	0.079997277	0.084969468
PE 18:0_20:4	2.9420880546585764	3.7444569332793276	3.312994516544936	2.2781015190143736	2.610151462521646	2.570387461999977
PE 18:0_20:5	0.3040775024046988	0.2758662159015951	0.2489288668120861	0.12841064279530956	0.21821209666060437	0.2362769650477671
PE 18:0_22:4	0.24107696287246494	0.3552798187417966	0.2898335893387045	0.3156784142808914	0.3257021806768609	0.30947934049257586
PE 18:0_22:5	1.0992849231138853	1.3785570443887312	1.0995194582148802	1.0023294990682758	1.0174006519538807	0.9796022999631498
PE 18:0_22:6	0	0.089514495	0	0	0	0
PE 18:1_18:1	20.913270959837096	16.02675394489855	17.77751430220355	13.058427014282149	25.66537089	23.867199672678517
PE 18:1_18:2	1.7989469307075594	1.3798554662577656	1.4812094317172446	0.87567067932568865	1.5408962842883314	1.3533218112144365
PE 18:1_19:1	0.40109770896325625	0.3059320379792452	0.36977709767179606	0.3377326058429636	0.46363050807192197	0.36358880023380674
PE 18:1_20:1	0.10144304166185955	0.12186415249714978	0.11554254168872856	0.15071941300130365	0.12125027742709199	0.096141244
PE 18:1_20:3	0.8273693898232347	0.8848657415715829	0.8230568971599186	0.5698987566457193	0.44959359870853555	0.6226336422590429
PE 18:1_20:4	2.4224812442383588	2.2275692892670507	2.2014674035040045	1.2317310535160757	2.413458238	2.031426136313049
PE 18:1_20:5	0.28875241366395343	0.23088050748563996	0.2582007416233782	0.089179642	0.2097601113414958	0.17909460418747447
PE 18:1_21:1	0.059736736	0.053080357	0.067671258	0.073904617	0.067380935	0.063409791
PE 18:1_22:1	0.6077690223499992	0.6146792377662934	0.6605979605970114	0.692281044	0.7640900142393471	0.7421865236194087
PE 18:1_22:2	0.082219174	0.081883377	0.090582306	0.10777445415190767	0.1287843202797997	0.1360420641281887
PE 18:1_22:5	0	0	0	0	0.272744787	0
PE 18:1_22:6	0.9424736110791776	0.8228801978008495	0.8358509952483965	0.49994075517334496	0.9533104448513008	0.770837194
PE 18:1_24:1	0.5910168303215686	0.6009126451636516	0.6378258978904844	0.6001286684761565	0.6036645026952104	0.6258753057039603
PE 18:1_24:2	0.074181544	0.072349044	0.08033577	0.094360695	0.11134070179927358	0.10843759711183014
PE 18:1_26:1	0.2530770620800813	0.3030795080701302	0.3113911952477532	0.2526762850731305	0.20304024395961545	0.20005224327069215
PE 22:0_18:1	0.36500128333976795	0.35364570983063165	0.3570158416781852	0.2722594781915149	0.2978236936561394	0.2915307425967933
PE 22:0_20:4	0.036668757	0.041599772	0.038280812801609984	0.032502269	0.036168168	0.032419554906861346
PE 22:1_20:4	0.079215641	0.094014424	0.088152951	0.068651592	0.064482512	0.063492288
PE 24:0_18:1	0.5666047544527284	0.5211201886815283	0.5492822087039664	0.47322301251560517	0.5711428202274023	0.5204197634129276
PE 24:0_20:4	0.075966991	0.072581315	0.059704918	0.045768845550568454	0.047363241	0.047065305
PE 24:1_20:4	0.1357439522513704	0.13604492356260875	0.14117099837437322	0.10043554295946906	0.083482159	0.078137804
PE 26:0_18:1	0.09764297	0.11323394347932415	0.10576747906679623	0.074706297	0.080707388	0.080551908
PE 26:1_20:4	0.049380121500257244	0.069522082	0.062805632	0.034143164	0.023015269863822956	0.025901516928339818
PE O-16:0_16:0	0.13012815295864733	0.096701743	0.12010203287308992	0.1275060714955073	0.1357308932742441	0.11440216377161236
PE O-16:0_16:1	2.217824955184434	1.3981751871299184	1.558080772289312	0.6149078718501831	0.8164082273524101	0.7714173623104024
PE O-16:0_17:1	0.24706815235072804	0.13084354157102787	0.16246920352577382	0.073927511	0.11829067621042103	0.10257990582723313
PE O-16:0_18:1	11.329728027384691	7.3115341901179285	8.983546718205695	6.179747555498368	9.768028288195845	8.628814978892711
PE O-16:0_20:3	0.6295966830893903	0.43784550376335424	0.5246140177039982	0.2892409602402116	0.4197688828942753	0.3620422952741489
PE O-16:0_20:4	3.769305862812148	3.747363030269634	3.6802832009823745	3.096724263438988	2.521826328	2.5460482338789445
PE O-16:0_20:5	0.7883397766458885	0.8638427791162463	0.8964965130102754	0.507346661	0.4863156740126347	0.47492870806609255
PE O-16:0_22:3	0.44327853607496126	0.33679394787829336	0.393940319	0.30306995679218063	0.4264970754219323	0.41923348438821156
PE O-16:0_22:4	1.558603401800044	1.493563616465118	1.413762249083735	1.7908601340470982	1.4273765945126689	1.6961270962944965
PE O-16:0_22:5	3.4627597749080166	3.4455274381828316	3.2582899448567457	2.737203370375349	2.819037457342722	2.7295036275848887
PE O-16:0_22:6	2.751847027866959	3.479797116434282	3.1456294950200667	2.6736021437646547	2.0448609343416715	2.113542094
PE O-16:1_16:1	0.8159183193234435	0.6729961912006401	0.7805020116950615	0.2486672441149353	0.3513435583106069	0.3474684534369375
PE O-16:1_18:1	4.475966148	3.066295476449065	4.195670113317016	1.8403422470868869	3.4585555561346095	3.112863324430168
PE O-16:1_18:2	0.5980338005232718	0.3917063911641456	0.5425458015013573	0.17918924745712966	0.3316639840704486	0.2990131558318361
PE O-16:1_20:3	0.1081983826992616	0.10575248143803677	0.15239877531039514	0	0	0.058664504282996015
PE O-16:1_20:4	2.0318473560053003	2.3677218323366325	2.5653726819233116	1.4972614037456469	1.5288820999151058	1.6911925483084724
PE O-16:1_20:5	0.3522046949839981	0.35099979054670155	0.4355836683844516	0.14396769763140094	0.1917480994796004	0.18795501643237583
PE O-16:1_22:6	1.1070200744061822	1.3961748340100326	1.446001670183849	0.974723515	0.87839674	0.8523462767299214
PE O-17:0_18:1	0.17969395078889214	0.11984421333795586	0.12879004652753803	0.10456418840195991	0.17520765227825422	0.15644176203185683
PE O-18:0_16:0	0.082021833	0	0.066013555	0.092300045	0.18741382640615514	0.16321447060871555
PE O-18:0_18:1	4.262419128319868	2.356206124804052	3.023614592915567	2.5485187349395435	6.251171759973358	5.176991096192886
PE O-18:0_20:1	0.4142398546767816	0.265727919	0.3648508748390479	0.32042896209004496	0.718918772	0.6146232949898405
PE O-18:0_20:3	0.2454842211024459	0.18601393520352275	0.2441354442497693	0.12693965864777298	0.2676329330751445	0.21344766928460024
PE O-18:0_20:4	1.4857159964639273	1.2172196963284752	1.3430774086527288	1.1471875500899935	2.0245384447723778	1.852176558372842
PE O-18:0_22:4	0.1566989716243158	0.15573222490312064	0.14532585849846047	0.2644694971020115	0.6655660051869735	0.603294907
PE O-18:0_22:5	0.5818013526808227	0.53400003439924415	0.5653935411685981	0.6054238735559738	0.9923886791269817	0.8927904244972957
PE O-18:0_22:6	1.1679880562769873	1.1225093415646683	1.2060704253648802	1.0601324804676857	1.6533661493954253	1.512865032428687
PE O-18:1_16:1	1.0633577246421575	0.7488057971367228	0.8778415938105395	0.40057957939401573	0.5873850844931591	0.9644683544700866
PE O-18:1_18:1	4.5885140177810095	2.4967861736789874	3.4340898399931605	2.0023286430999265	5.152632714967698	4.177380227867148
PE O-18:1_20:1	0.7493568691655084	0.44276925732932576	0.6257641967969988	0.4892375231505016	0.9151024023844588	0.8161360346266434
PE O-18:1_20:4	0.5928895443397254	0.6929285205197547	0.804204438	0.5646816668849841	0.8997562568101025	0.847388766
PE O-18:1_22:4	0.087864569	0	0	0.080773902	0.11875395867982722	0.10140739780001323
PE O-18:1_22:5	0	0	0	0.3801639411125174	0.48871593247070205	0.5823634289257934
PE O-18:1_22:6	0.34841153940782843	0.45338809361455634	0.46907885785963155	0.36194267271355407	0.4991100910480496	0.5115796940507664
PE O-18:2_18:1	1.612711926812169	1.1352840043607604	1.547979299459212	0.7087699799951446	1.529541356316095	1.285237961443119
PE O-18:2_22:6	0.36448991328088404	0.38513100433604897	0.44208335659159104	0.31036309169098286	0.3898276388252725	0.3677394394134817
PE O-20:1_18:1	0.1265594414347869	0.091511406	0.12720121117461208	0.072865929	0.16721203955755723	0.14166983067728867
PE O-22:1_20:4	0.066354415	0.044371859	0.054624934	0.025748800444604755	0.038378815	0.036241598
PE O-24:1_18:1	0.19824781383163678	0.080120799	0.10416997620367581	0.040460229	0.1202625464529519	0.088044364
PE O-24:1_20:4	0.1281898166885633	0.066999386	0.076819838	0.017233616389547592	0.04092154	0.036315423
PG 16:0_18:1	0.2034716156261802	0.393099924	0.30010036981447297	0.3321858840183557	0.2824824870860293	0.25849850591806295
PG 18:0_18:1	0.17460974594973017	0.24859188798926993	0.20085525449948496	0.13443641438347764	0.18135196500071754	0.1483946506867134
PG 18:1_18:1	0.039058227452060425	0.040746956	0.04780454	0.039687819	0.052967968	0.037241256
PS 16:0_16:0	0.032522327824176966	0.080345635	0.047252221077222864	0.10843637952807282	0.056258558	0.072137063
PS 16:0_16:1	0.6339281617432427	1.541020927775127	1.1167205335503159	0.43379789097291815	0.3226339374165244	0.35575472878590403
PS 16:0_18:1	7.420040999541383	10.009719853081343	9.371907643876893	4.820736843280812	5.325243368546406	4.888583938544943
PS 16:1_18:1	0.8182746634749636	1.0500709923049991	1.0130756699987227	0.45871196884877247	0.5406682103062035	0.5145017419694943
PS 18:0_16:1	0	0	0	0.6768554959534395	0	1.1192770995213275
PS 18:0_18:1	20.070060357535457	18.12387883650275	19.631509852878715	12.916793830875337	21.51149862403039	19.015372666377658
PS 18:0_20:3	0.9728083091781898	1.2133339277065631	1.0890567610690178	0.6214469898965338	0.8485515847961913	0.7006581250543299
PS 18:0_20:4	0.7464431319626029	0.5613782879223107	0.6299566811511303	0.3014706628321376	0.6162929022787254	0.47485468585185453
PS 18:0_22:5	1.882180265962861	2.1034893929029943	2.052669745550073	1.2783266406015459	2.2212163852157594	1.7816022677515226
PS 18:0_22:6	2.9067780040961373	1.8015562227412854	2.4412571630875974	1.1687730907422527	2.8044873466860305	2.030799289721898
PS 18:1_18:1	6.918289382274547	6.621871943820799	7.379912296205389	4.445332007247616	7.891884311893721	6.657794734082225
PS 18:1_19:1	0.28438179817446857	0.20609151	0.2741190938132222	0.15220706381319302	0.27173572933778806	0.269923619
PS 18:1_20:1	1.8103362077424807	0	2.097910636504441	1.3794146236647888	0	1.474069660528251
PS 18:1_22:1	2.171020941917808	2.3129570741641854	2.7188553640830606	1.7968658445658785	2.4229816948945158	1.9976263486475632
PS 18:1_24:1	1.8523106064344774	2.2280074390193265	2.408504116597665	1.55533964	1.794217812666128	1.5193220690355274
PS 18:1_26:1	0.28162828593989847	0.5068558583616485	0.42305947930755683	0.21338782930030697	0.13454857463173286	0.12461117608692479
PS 22:0_18:1	1.7192854759701297	1.8020967006546509	1.9154335783580878	1.0732599566333005	1.677275489729271	1.2853715498385163
PS 24:0_18:1	1.5622445190547378	1.7237027491675916	1.7844651339466615	0.9815256784564029	1.3815363631257023	1.0610670887521558
PS 40:6	0	0.1983614143798467	0.18948333307756318	0.11023906219301124	0	0
PS O-18:0_18:1	0.3369430377906696	0.4022173849441963	0.42680650347315335	0.22524242630319977	0.3455524909358537	0.2794261184596526
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Average Rt(min)	Average Mz
CL 14:0_16:1_18:1_18:1	18.778	686.47174
CL 16:0_16:1_18:1_18:1	19.842	700.48602
CL 16:0_18:0_18:0_22:0	8.495	745.55054
CL 16:0_18:1_16:0_18:1	20.787	1403.99365
CL 16:0_18:1_16:1_18:1	19.902	1401.98328
CL 16:0_18:1_18:1_18:1	20.81	1430.01196
CL 16:1_16:1_16:1_18:1	17.976	685.46362
CL 16:1_16:1_18:1_18:1	18.883	699.47974
CL 16:1_18:1_16:1_18:1	18.934	1399.96289
CL 16:1_18:1_16:1_18:2	18.123	1397.94885
CL 16:1_18:1_18:1_18:1	19.954	1427.996
CL 16:1_18:1_18:1_18:2	19.107	1425.97815
CL 18:1_18:1_18:1_18:1	20.852	1456.02856
CL 18:1_18:1_18:1_18:2	20.127	1454.00977
CL 24:0_18:1_18:1_18:1	10.301	770.57007
PC 14:0_14:0	8.495	722.49707
PC 14:0_16:0	9.756	750.52942
PC 14:0_16:1	8.683	748.51306
PC 15:0_16:1	9.221	762.52991
PC 16:0_16:0	11.012	778.55914
PC 16:0_16:1	9.93	776.54401
PC 16:0_17:1	10.543	790.56152
PC 16:0_18:0	12.274	806.59265
PC 16:0_18:1	11.16	804.57739
PC 16:0_20:4	9.995	826.55975
PC 16:0_20:5	9.19	824.54425
PC 16:0_22:6	9.697	850.55963
PC 16:0_24:1	14.608	888.67084
PC 16:0_26:1	15.909	916.70093
PC 16:1_16:1	8.863	774.52881
PC 16:1_17:1	9.421	788.54517
PC 16:1_18:1	10.053	802.55969
PC 16:1_18:2	9.162	800.54626
PC 16:1_20:4	8.927	824.54462
PC 16:1_22:6	8.615	848.54541
PC 17:0_18:1	11.759	818.59393
PC 17:1_18:1	10.669	816.57764
PC 18:0_18:1	12.396	832.60663
PC 18:0_20:4	11.256	854.59131
PC 18:0_22:5	11.31	880.60681
PC 18:0_22:6	10.924	878.5932
PC 18:1_18:1	11.279	830.59204
PC 18:1_18:2	10.339	828.57812
PC 18:1_19:1	11.849	844.60822
PC 18:1_20:1	12.434	858.6217
PC 18:1_20:2	11.485	856.60645
PC 18:1_20:3	10.651	854.59155
PC 18:1_20:4	10.098	852.57764
PC 18:1_21:1	13.006	872.64008
PC 18:1_22:1	13.567	886.65442
PC 18:1_22:2	12.695	884.63879
PC 18:1_22:4	11.03	880.60657
PC 18:1_22:5	10.191	878.5932
PC 18:1_22:6	9.78	876.57819
PC 18:1_24:1	14.679	914.68585
PC 18:1_24:2	13.702	912.67285
PC 18:1_26:1	15.871	942.71765
PC 18:1_26:2	14.762	940.70093
PC 18:1_28:1	17.09	970.75073
PC 18:2_18:2	9.46	826.56219
PC 19:0_18:1	12.903	846.62421
PC 26:0_18:1	17.208	944.73346
PC 34:0	14.39	806.59796
PC 40:4	11.824	882.62213
PC O-16:0_14:0	10.561	736.55035
PC O-16:0_16:0	11.846	764.58234
PC O-16:0_16:1	10.732	762.56653
PC O-16:0_18:1	11.957	790.59674
PC O-16:0_20:4	10.777	812.58148
PC O-16:0_20:5	9.927	810.5672
PC O-16:0_22:4	11.428	840.61389
PC O-16:1_14:0	10.374	734.5343
PC O-16:1_16:0	11.651	762.56616
PC O-16:1_16:1	10.499	760.5495
PC O-16:1_18:1	11.754	788.58099
PC O-16:2_18:0	10.879	788.58136
PC O-18:0_16:0	13.1	792.6142
PC O-18:0_18:1	13.194	818.62823
PC O-18:0_20:4	12.041	840.61401
PC O-18:0_22:5	12.098	866.62805
PC O-18:0_22:6	11.72	864.61224
PC O-18:1_18:1	12.055	816.61426
PC O-18:1_22:4	11.799	866.62866
PC O-18:1_22:6	10.519	862.59564
PC O-18:2_18:1	11.823	814.59796
PC O-20:0_18:1	14.359	846.66119
PC O-20:1_18:1	13.214	844.64441
PC O-22:0_16:0	15.531	848.67474
PC O-22:1_18:1	14.365	872.67474
PC O-24:1_16:0	15.602	874.69208
PC O-24:1_18:1	15.585	900.70764
PC O-26:1_16:0	16.829	902.724
PC O-26:1_18:1	16.805	928.74042
PE 14:0_16:1	8.925	660.46106
PE 16:0_16:0	11.292	690.50842
PE 16:0_16:1	10.184	688.4917
PE 16:0_18:1	11.438	716.52515
PE 16:0_20:4	10.265	738.50739
PE 16:1_16:1	9.104	686.47644
PE 16:1_18:1	10.332	714.50909
PE 16:1_18:2	9.383	712.49347
PE 16:1_20:4	9.198	736.4942
PE 17:0_18:1	12.076	730.54089
PE 17:1_18:1	10.945	728.52368
PE 18:0_18:1	12.642	744.55505
PE 18:0_20:1	13.726	772.58826
PE 18:0_20:3	12.389	768.55573
PE 18:0_20:4	11.528	766.53821
PE 18:0_20:5	10.741	764.52332
PE 18:0_22:4	12.368	794.57074
PE 18:0_22:5	11.574	792.5556
PE 18:0_22:6	7.686	790.54065
PE 18:1_18:1	11.554	742.53918
PE 18:1_18:2	10.603	740.5235
PE 18:1_19:1	12.104	756.55463
PE 18:1_20:1	11.256	770.57111
PE 18:1_20:3	10.938	766.54126
PE 18:1_20:4	10.403	764.52319
PE 18:1_20:5	9.594	762.50696
PE 18:1_21:1	13.208	784.58728
PE 18:1_22:1	13.759	798.60376
PE 18:1_22:2	12.89	796.58777
PE 18:1_22:5	8.547	790.54083
PE 18:1_22:6	10.03	788.52423
PE 18:1_24:1	14.85	826.63251
PE 18:1_24:2	13.884	824.61743
PE 18:1_26:1	15.992	854.66461
PE 22:0_18:1	14.918	800.61908
PE 22:0_20:4	13.836	822.60223
PE 22:1_20:4	12.715	820.5871
PE 24:0_18:1	16.086	828.64886
PE 24:0_20:4	14.964	850.63208
PE 24:1_20:4	13.79	848.61816
PE 26:0_18:1	17.327	856.68011
PE 26:1_20:4	14.932	876.64948
PE O-16:0_16:0	12.117	676.52832
PE O-16:0_16:1	11.019	674.51361
PE O-16:0_17:1	11.649	688.53015
PE O-16:0_18:1	12.238	702.5434
PE O-16:0_20:3	11.657	726.54614
PE O-16:0_20:4	11.076	724.5293
PE O-16:0_20:5	10.227	722.51331
PE O-16:0_22:3	12.839	754.57574
PE O-16:0_22:4	11.975	752.56085
PE O-16:0_22:5	11.125	750.54517
PE O-16:0_22:6	10.718	748.52948
PE O-16:1_16:1	10.826	672.49774
PE O-16:1_18:1	12.058	700.52844
PE O-16:1_18:2	10.945	698.51282
PE O-16:1_20:3	11.762	724.52924
PE O-16:1_20:4	10.864	722.51306
PE O-16:1_20:5	10.009	720.49805
PE O-16:1_22:6	10.54	746.51361
PE O-17:0_18:1	12.842	716.56036
PE O-18:0_16:0	13.3	704.55927
PE O-18:0_18:1	13.394	730.5752
PE O-18:0_20:1	14.491	758.60846
PE O-18:0_20:3	13.201	754.57562
PE O-18:0_20:4	12.309	752.56097
PE O-18:0_22:4	13.128	780.59216
PE O-18:0_22:5	12.354	778.57703
PE O-18:0_22:6	11.961	776.56067
PE O-18:1_16:1	11.104	700.52875
PE O-18:1_18:1	12.298	728.56067
PE O-18:1_20:1	13.4	756.59113
PE O-18:1_20:4	12.107	750.54535
PE O-18:1_22:4	12.874	778.5769
PE O-18:1_22:5	11.215	776.56262
PE O-18:1_22:6	11.752	774.5462
PE O-18:2_18:1	12.128	726.54578
PE O-18:2_22:6	10.607	772.52869
PE O-20:1_18:1	14.318	756.59106
PE O-22:1_20:4	13.448	806.60834
PE O-24:1_18:1	15.657	812.6546
PE O-24:1_20:4	14.557	834.63806
PG 16:0_18:1	10.009	747.51947
PG 18:0_18:1	11.181	775.55066
PG 18:1_18:1	10.128	773.53503
PS 16:0_16:0	9.825	734.49731
PS 16:0_16:1	8.797	732.48175
PS 16:0_18:1	9.981	760.51398
PS 16:1_18:1	8.935	758.49963
PS 18:0_16:1	6.698	760.51324
PS 18:0_18:1	11.172	788.54602
PS 18:0_20:3	10.606	812.54633
PS 18:0_20:4	10.089	810.53015
PS 18:0_22:5	10.142	836.54376
PS 18:0_22:6	9.787	834.52832
PS 18:1_18:1	10.077	786.52917
PS 18:1_19:1	10.667	800.54626
PS 18:1_20:1	11.229	814.5611
PS 18:1_22:1	12.427	842.59259
PS 18:1_24:1	13.522	870.62335
PS 18:1_26:1	14.672	898.65405
PS 22:0_18:1	13.567	844.60815
PS 24:0_18:1	14.763	872.64032
PS 40:6	9.094	834.52893
PS O-18:0_18:1	12.016	774.56616
METABOLITES_END
#END