#METABOLOMICS WORKBENCH shancock_20250218_223155 DATATRACK_ID:5646 STUDY_ID:ST003757 ANALYSIS_ID:AN006168 PROJECT_ID:PR002341
VERSION             	1
CREATED_ON             	February 20, 2025, 2:01 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, 2010, Australia
PR:EMAIL                         	s.hancock@victorchang.edu.au
PR:PHONE                         	+61414537526
#STUDY
ST:STUDY_TITLE                   	Untargeted lipidomics of gemcitabine-resistant PDAC 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 77
ST:STUDY_SUMMARY                 	molecular species being differentially abundant between Panc1 control and GEMR
ST:STUDY_SUMMARY                 	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                       	Level 7 Lowy Packer Building, 405 Liverpool Street, Darlinghurst, NSW 2010
ST:ADDRESS                       	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
SU:CELL_STRAIN_DETAILS           	Panc1
#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_20210814030609	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_neg_20210814030609.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_20210813215440	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_pos_20210813215440.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_20210814033722	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_neg_20210814033722.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_20210813222552	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_pos_20210813222552.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Panc1_CON_p1_neg	Sample source:Panc1 cells | group:CON	RAW_FILE_NAME(Raw file name)=Panc1_CON_p1_neg.mzML; protein amount=149.2651285
SUBJECT_SAMPLE_FACTORS           	-	Panc1_CON_p1_pos	Sample source:Panc1 cells | group:CON	RAW_FILE_NAME(Raw file name)=Panc1_CON_p1_pos.mzML; protein amount=149.2651285
SUBJECT_SAMPLE_FACTORS           	-	Panc1_CON_p2_neg	Sample source:Panc1 cells | group:CON	RAW_FILE_NAME(Raw file name)=Panc1_CON_p2_neg.mzML; protein amount=100.2281304
SUBJECT_SAMPLE_FACTORS           	-	Panc1_CON_p2_pos	Sample source:Panc1 cells | group:CON	RAW_FILE_NAME(Raw file name)=Panc1_CON_p2_pos.mzML; protein amount=100.2281304
SUBJECT_SAMPLE_FACTORS           	-	Panc1_CON_p3_neg	Sample source:Panc1 cells | group:CON	RAW_FILE_NAME(Raw file name)=Panc1_CON_p3_neg.mzML; protein amount=79.09305324
SUBJECT_SAMPLE_FACTORS           	-	Panc1_CON_p3_pos	Sample source:Panc1 cells | group:CON	RAW_FILE_NAME(Raw file name)=Panc1_CON_p3_pos.mzML; protein amount=79.09305324
SUBJECT_SAMPLE_FACTORS           	-	Panc1_GEMR_p1_neg	Sample source:Panc1 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=Panc1_GEMR_p1_neg.mzML; protein amount=184.7074903
SUBJECT_SAMPLE_FACTORS           	-	Panc1_GEMR_p1_pos	Sample source:Panc1 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=Panc1_GEMR_p1_pos.mzML; protein amount=184.7074903
SUBJECT_SAMPLE_FACTORS           	-	Panc1_GEMR_p2_neg	Sample source:Panc1 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=Panc1_GEMR_p2_neg.mzML; protein amount=167.9988515
SUBJECT_SAMPLE_FACTORS           	-	Panc1_GEMR_p2_pos	Sample source:Panc1 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=Panc1_GEMR_p2_pos.mzML; protein amount=167.9988515
SUBJECT_SAMPLE_FACTORS           	-	Panc1_GEMR_p3_neg	Sample source:Panc1 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=Panc1_GEMR_p3_neg.mzML; protein amount=129.6441352
SUBJECT_SAMPLE_FACTORS           	-	Panc1_GEMR_p3_pos	Sample source:Panc1 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=Panc1_GEMR_p3_pos.mzML; protein amount=129.6441352
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were obtained from established immortalised adherent human pancreatic
CO:COLLECTION_SUMMARY            	ductal adenocarcinoma cells (Panc1). 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             	Panc1 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 150 nM, resulting in a half-maximal inhibitory concentration of
TR:TREATMENT_SUMMARY             	720.5 nM (approximately 2.5 times increase over control (CON) cells, 273.3 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                      	POSITIVE
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	Panc1_CON_p1_pos	Panc1_CON_p2_pos	Panc1_CON_p3_pos	Panc1_GEMR_p1_pos	Panc1_GEMR_p2_pos	Panc1_GEMR_p3_pos
Factors	Sample source:Panc1 cells | group:CON	Sample source:Panc1 cells | group:CON	Sample source:Panc1 cells | group:CON	Sample source:Panc1 cells | group:GEMR	Sample source:Panc1 cells | group:GEMR	Sample source:Panc1 cells | group:GEMR
CE 16:0	0.031488941	0.043065863	0.060986672942571714	0.023896308932954132	0.022444761	0.028920842
CE 16:1	0.049880762	0.042743035	0.060935864	0.051087616	0.04626502	0.044245989
CE 17:1	0.014543325	0	0.021544681656107584	0.013107375946356104	0.014300103680164626	0.014192795142397113
CE 18:1	0.2246224164150446	0.29273257620243076	0.3505530881026436	0.2189194774925636	0.19607585097519908	0.2068343811608906
CE 18:2	0.15839121339812381	0.15865057558989526	0.23507289700890815	0.1584479380721985	0.14281347307540082	0.15649316399635874
CE 18:3	0.023171223	0.008785389	0.016866781352621353	0.038953403172973064	0.032316448347183134	0.026082886
CE 20:1	0.044542602687480976	0.038427005	0.041645470167491434	0.042293182	0.030297712221163717	0.034026701
CE 20:3	0.12508124624382436	0.081475805	0.15364906614103388	0.12637821225295207	0.11091263312178035	0.092512924
CE 20:4	0.291802333	0.161319864	0.28503043085035684	0.36037233166748633	0.3125034337492136	0.28558396495271443
CE 20:5	0.040243366	0.011443543454388768	0.020318995496609947	0.078528853	0.065564583	0.048370041833747324
CE 22:2	0.017142411996008432	0	0	0.019243527783476027	0.014742201377574007	0.012794305502060396
CE 22:3	0.030045029207121432	0.027871869	0.037920849522777696	0.031010768184299663	0.022033241067365615	0.020588315386963707
CE 22:4	0.038532366	0.037200763	0.053717477	0.048615493684160245	0.038360321667664975	0.028080968818962056
CE 22:5	0.029241407119697832	0.026702597	0.040852169338585584	0	0	0
CE 22:6	0.24090082803311355	0.095050383	0.16012201168986345	0.2719487956957715	0.21100765304768374	0.20394746359586108
CE 24:1	0.025550155787894258	0.017755426304274163	0.026826311067199408	0.022637854315639652	0.016272062	0.016065658652270734
CE 24:2	0.016062936	0.013874850459632819	0.014987652009207911	0.015586778293538545	0.009446418	0.007663541
CE 24:3	0.034767287	0.026815791	0.031657030008669214	0.025181032255096058	0.016435053	0.014282697
CE 24:4	0.043086022	0.040758700389176984	0.059977762830644835	0.029526600697890166	0.019636012062364906	0.016419485
CE 24:5	0.081182619	0.075684842	0.1310586772608318	0.023372416761385906	0.022309182809711753	0.029981388
CE 24:6	0.1199319586870774	0.088577442	0.15031736996926284	0.038940042	0.034625790066951906	0.04703087
CE 26:1	0.011805173	0.008905902	0.012866628158766187	0.012455947681125703	0.006868043	0.005243922
CE 26:3	0.028087826	0.021685859851255183	0.034532642	0.015494639381494837	0.008604475	0.007770246
CE 26:4	0.054918538	0.040161683	0.049777081595898005	0.028086181689273966	0.014669229116645565	0.013720420260366666
CE 26:5	0.098541778	0.082428628	0.13287644139325677	0	0	0
CE 26:6	0.15507716464536955	0.17380087087598614	0.2521324917069797	0	0	0
CE 28:6	0.094446291	0.075877448	0.10548787639603105	0	0	0
CE 30:5	0.008566852	0.005967975	0.007909035	0	0	0
CE 30:6	0.024857618734476682	0.015775142484876093	0.021844001	0	9.77167116448123e-4	0
Cer 17:1;2O/24:1	0.003941595	0.002856497	0.004611393	0.007023789	0.006679573	0.005419614
Cer 18:0;2O/16:0	0.001565955	0.00177747	0.002024711	0.002308908	0.001758085	0.001991813
Cer 18:0;2O/17:0	0.002376303	0	0.002171432	0.002335054	0.002012828	0.003009051
Cer 18:1;2O/14:0	0.002918575	0.002999422	0.003690258	0.006173375	0.005287066	0.005846162
Cer 18:1;2O/16:0	0.046577293	0.051284868	0.063357732	0.076822645	0.067420133	0.082559282
Cer 18:1;2O/18:0	0.002418113	0.003238462	0.003694069	0.003419029	0.003296192	0.004366117
Cer 18:1;2O/19:0	6.698293723516357e-4	0	2.682574366651295e-4	4.207506945846408e-4	4.7529917314546947e-4	5.006406372985632e-4
Cer 18:1;2O/22:0	0.008092382	0.008969489	0.012421021575973282	0.012134788727796785	0.01141812	0.012078581679691502
Cer 18:1;2O/22:1	0.004524772	0.003043529	0.005467516	0.011760446868653643	0.009468807	0.008578544
Cer 18:1;2O/23:0	0.003403775	0.003183765	0.004575603	0.004386737	0.003935668	0.003912895
Cer 18:1;2O/24:0	0.03327395	0.028461232	0.037846216	0.036831411076509335	0.031836703	0.034834538
Cer 18:1;2O/24:1	0.086214749	0.067308857	0.10506708224595376	0.1348765127068965	0.11285469915492728	0.12670815658714119
Cer 18:1;2O/26:1	0.003092947	0.002296113	0.003124136	0.005084568	0.003352453	0.003429503
Cer 18:1;2O/26:2	0.001470005	0.001179534	0.001651359	0.003773911	0.002331099	0.001841185
Cer 18:2;2O/16:0	0.00441134	0.003607144	0.006013067	0.009449834	0.008226666	0.008927295
Cer 18:2;2O/24:0	0.007665322	0.00679374	0.006648214	0.009176587	0.007417397	0.007827227
Cer 18:2;2O/24:1	0.019129292939469928	0.013158721017216867	0.020698764341308802	0.033238685	0.028081629	0.027354929707639673
DG 14:0_18:1	0.062775518	0.040580883	0.051148436	0.3234694151844377	0.23113275609831274	0.18884477005776062
DG 16:0_16:0	0.029990790221431547	0.027915947088628257	0.032047411594604315	0.089418057	0.063796869	0.10463634131686998
DG 16:0_17:1	0.005163262	0	0.004632842	0.006599127	0.004913564	0.00512213
DG 16:0_18:0	0.004524844	0	0	0	0.009875752	0.010123401857161818
DG 16:0_18:1	0.184546878	0.12480671891741793	0.14021776776771244	0.6094374872656045	0.44302567693705325	0.4671571450305532
DG 16:0_20:1	0.050659359	0.034248664678344455	0.041307960604325025	0.083305903	0.077104167	0.1035794049445154
DG 16:0_22:3	0.003522839	0.004375863	0	0.005588026	0.005270359	0.002658581
DG 16:0_22:5	0.008978583	0.006675067	0.007654929	0.012115432431736198	0.009673536	0.014273933286236292
DG 16:0_36:4	0.031540562490706456	0	0	0.13767607243318303	0.13364159104519108	0.10515943991102795
DG 16:1_16:1	0.003940878	0.003650518	0.004034051	0.040024916307752664	0.028014199322467886	0.011928597129293617
DG 16:1_18:1	0.066082004	0.043562713696455035	0.047939387	0.3066833734552324	0.18926103411170558	0.14767975523048824
DG 16:1_18:2	4.6125550668720753e-4	6.724482018256784e-4	4.2040074048874907e-4	0.021933240582104163	0.009297139	0.004232169
DG 17:1_18:1	0.00475641	0.003586944	0.004112267	0.013447025001854601	0.010621046634774338	0.011438743505681448
DG 18:1_18:1	0.11228596684041589	0.084054641	0.089854536	0.35796829087571497	0.2831378038618908	0.3111290877891581
DG 18:1_18:2	0.020266910673115115	0.011274798222130766	0.015507581457953628	0.10154136024757054	0.070472155	0.054330063336179096
DG 18:1_20:1	0	0.017602882796473845	0	0.052069743	0	0.060340447
DG 18:1_20:2	0.010653784362636766	0.007208004	0.007414754	0.041541595	0.028716636	0.0294491
DG 18:1_20:3	0.00652233	0	0.003999663	0.022140385765581118	0.014412895563898694	0.013193416505947278
DG 18:1_22:3	0.003315122	0.002062465	0.002649311	0.010560646108417704	0.005356202	0.003729977
LPC 16:0/0:0	0.015317425551384932	0.014484284907924846	0.019908295437471128	0.024622969783763042	0.015529813575639494	0.017572378499112327
LPC 18:0/0:0	0.009781742	0.013214032888270721	0.019057475833133587	0.008648658	0.00879012	0.010591625404446454
LPC 18:1/0:0	0.010493683	0.009427265	0.013399995965937444	0.012512371230915306	0.008227028	0.010429142410633174
LPC 28:0	0.1849492188831513	0.058899181	0.15363945095074746	0.084348646	0.093659288	0.13786790409342495
LPE 22:6	0.012812114549443657	0.012709772	0	0.014210762	0	0.028594587865193373
SM 32:0;2O	0.006858805	0	0	0.010080584795483512	0.005251826	0.004879149
SM 32:1;2O	0.11245322414393202	0.083874174	0.11965004086801904	0.1372731616870652	0.1046062952326397	0.1180541005264837
SM 32:2;2O	0.002454948	0.003565104	0.004001282	0.00369688	0.003096598	0.002560761
SM 33:1;2O	0.1081970636143709	0.041587184	0.057412243	0.057776616	0.052839575656519706	0.071229408
SM 34:0;2O	0.068145899	0.068916975	0.098065472	0.077224179	0.040880664	0.044677666
SM 34:1;2O	1.8474390065317348	5.860554735419771	5.986067727280735	1.1112361464173035	1.3182835187116724	1.2345025648438508
SM 34:2;2O	0.13124259546865535	0.093324268	0.12457051801107931	0.13923215242534834	0.11691857796382232	0.14274368370653231
SM 36:1;2O	0.048844270187895694	0.052496864	0.09465111	0.020555057	0.019390528138351147	0.030355206151622807
SM 36:2;2O	0.020117413726000153	0.031831993	0.036368850543117455	0.010705272031951572	0.00925255	0.012954515583885225
SM 38:1;2O	0.017065426	0.015415726342245856	0.023344725064757245	0.009165915	0.006706733	0.009968449
SM 39:1;2O	0	0.003223686	0.003086483	0.001797236	0	0.001034794
SM 40:1;2O	0.10416993036099512	0.091935447	0.12446801521579975	0.053088852	0.039994098	0.055391146
SM 40:2;2O	0.11081280970544409	0.098425067683044265	0.21967842751453098	0.11531531105471217	0.081677942	0.095906307
SM 41:1;2O	0.019414826179776058	0.019574773093798015	0.029765565776576262	0.00990479	0.007463265	0.008652496
SM 41:4;2O	0.019547838	0.018490174213791025	0.024223431337789456	0.011719846646222465	0.011810699124594428	0.036395030609496296
SM 42:1;2O	0.22459265621795244	0.14925292376015536	0.24676078609403473	0.1187484795982617	0.082582691	0.097449616
SM 42:2;2O	0.8982530693983307	0.7892380628767152	1.1103643864418618	0.5049120615065517	0.43342486509344674	0.5661962682037318
SM 42:3;2O	0.044185609	0	0.078549209	0.03059609	0.013754956034379597	0.031529645
SM 42:4;2O	0.011860939301239814	0.013047798	0.017418936	0.010121753762619087	0.006397724	0.006304154
SM 43:2;2O	0.007188502	0.007301709	0.011922284	0.003571552	0.002515277	0.003041453
SM 43:5;2O	0.003884921	0.00354632	0.006223078	0.002357397	0.001785859	0.002212286
SM 44:3;2O	0.008525965	0.007332584	0.010367918115053536	0.010662927371879643	0.006366638	0.006294888
TG 10:0_12:0_14:0	1.5877365901499784e-4	1.5393917455717957e-4	3.518496560718647e-5	2.2102090532619697e-5	8.573185559261757e-5	5.906008399953565e-6
TG 12:0_12:0_14:0	1.624147252564567e-4	1.0939847165990709e-4	3.373361868300681e-5	3.1330708068374055e-5	9.370677752280607e-5	1.2870179930738837e-5
TG 12:0_12:0_16:0	1.4641763171584568e-4	7.661154237799175e-5	2.067243285250749e-5	8.541575351399856e-5	1.3169054651745288e-4	3.451625572922364e-5
TG 12:0_14:0_16:0	2.967016330308386e-4	1.1593539386782157e-4	7.856710700968595e-5	0.001579219	9.1099267496201e-4	4.944514374761127e-4
TG 12:0_14:0_16:1	1.3088656083301572e-4	7.336135238873865e-5	0	4.3674119260099894e-4	3.0334286921963606e-4	1.5904803638802607e-4
TG 14:0_14:0_16:0	0.001655308	0	7.017555811038902e-4	0.009055459	0.005431572	0.003348165
TG 14:0_14:0_16:1	5.688390507780651e-4	1.3552782042925817e-4	2.411071408888931e-4	0.008295109	0.003454184	0.001513544
TG 14:0_14:1_18:2	1.25525058337852e-5	0	0	3.944246150907224e-4	1.1508872146168513e-4	3.6888191415958465e-5
TG 14:0_15:0_16:0	5.315601419896104e-4	0	2.5878073388229116e-4	0.001595818	9.663997897959586e-4	7.385885492594825e-4
TG 14:0_15:0_16:1	1.8702104613345008e-4	0	0	9.385106871408765e-4	4.780854223253974e-4	2.6250892483909176e-4
TG 14:0_16:0_16:0	0.010643965104930953	0.003796101	0.006746622	0.03792389	0.029202251272082678	0.020641466460497124
TG 14:0_16:0_16:1	0.0056922	0.001570999	0.001714953	0.042796474	0.022973905203225214	0.012586803445042346
TG 14:0_16:0_18:0	0.015706297024886424	0.012055948067198875	0.014763988078218404	0.034236540318386945	0.025008779615576182	0.021993049
TG 14:0_16:0_18:1	0.049043011470912834	0.025779961205533056	0.029262863520989408	0.17669787768947762	0.13283778218862424	0.092711727
TG 14:0_16:0_22:5	6.587653245323314e-4	2.1397916063655052e-4	3.192594881595641e-4	0.002786596	0.0016265	8.464110594540421e-4
TG 14:0_16:0_22:6	1.9345350823958148e-4	1.1102053296001674e-4	1.1959106979570394e-4	4.482544365449731e-4	4.3600999368154574e-4	3.5617089746831017e-4
TG 14:0_16:1_16:1	3.010742519297194e-4	0	0	0.018127327682173403	0.006347554	0.00242906
TG 14:0_16:1_17:1	2.3362198810486298e-4	0	0	0.001811499	8.738103689291598e-4	4.073753793452968e-4
TG 14:0_16:1_18:1	0.009560847	4.4819196053924815e-4	8.534473482117125e-4	0.096439917	0.046603387527326706	0.021902373
TG 14:0_16:1_18:2	4.2101912344816165e-4	7.67764650435474e-5	8.868200031379097e-5	0.00933837	0.003254033	0.001155437
TG 14:0_16:1_20:4	0	1.2200967766190724e-5	0	0.001028092	2.7552199054365164e-4	9.361859471995235e-5
TG 14:0_17:1_18:1	0.002234801	0	8.624144204718955e-4	0.009295538	0.0054308	0.003300262
TG 14:0_18:1_22:6	5.27304744037821e-4	3.5407324289457945e-4	4.0242037664391914e-4	0.001748112	0.001269963	9.221438982856677e-4
TG 14:1_16:1_18:1	0	0	0	0.007559445	0.001828415	5.389850373871697e-4
TG 14:1_16:1_18:2	1.0864652305993154e-5	0	1.1992549975084542e-5	5.166361437122314e-4	1.5930693740063943e-4	4.994610661268694e-5
TG 15:0_16:0_16:0	0.001067531	0	2.3416444161479533e-4	0.003055923	0.002323294	0.001668191
TG 15:0_16:0_16:1	0.001459612	0	7.497182891072869e-4	0.0053037	0.00323333	0.002049477
TG 15:0_16:0_18:1	0.00493537	3.1488480449636815e-4	0.002386725	0.012386446849657052	0.009709593	0.0070496
TG 15:0_16:0_25:0	0	0	0	0	0	1.368131772132419e-4
TG 15:0_24:0_16:1	4.759248172176101e-4	3.5504705883450756e-5	3.2375816416472494e-4	2.880460828447874e-4	2.1829614122273794e-4	2.95240281496433e-4
TG 16:0_16:0_17:0	0.001426985	2.695860916554841e-4	0.00179347	0.001650409	0.00140303	0.001636965
TG 16:0_16:0_18:0	0.015112080002042314	0.00952715	0.012336044917417074	0.013181378947382938	0.011463719541703365	0.013239501779245707
TG 16:0_16:0_18:1	0.082118495	0.074998455	0.077094511	0.16270842440616512	0.12370489365263485	0.11558698119386823
TG 16:0_16:0_22:6	9.286177665283853e-4	6.737659016194286e-4	8.507202977249832e-4	0.001348899	0.001347223	0.001104533
TG 16:0_16:1_18:1	0.082583248	0.050204118	0.054077454334304186	0.32754500309061524	0.2328525661332405	0.15454797094868739
TG 16:0_17:0_18:0	0	0	0	2.0207911810150438e-4	0	3.00646424995649e-4
TG 16:0_17:0_18:1	0.00786881	0.005473392	0.007023667	0.008726938	0.007649576	0.008028242
TG 16:0_17:1_18:1	0.010044841670168421	0.007622334	0.008142102	0.022333872411531046	0.017890191	0.013450982894651303
TG 16:0_18:0_18:0	0.00420503	0.001340862	0.002922977	0	0	0.002801971
TG 16:0_18:0_18:1	0.05566574	0.042774638	0.049379685	0.054464369	0.047461517	0.057157243
TG 16:0_18:0_20:0	3.4671633082426854e-4	0	0	0	0	0
TG 16:0_18:0_20:1	0.010805431215936521	0.007523283	0.009012089	0	0	0
TG 16:0_18:0_22:1	0.0022225	0.001316974	0.001884353	0.00291877	0	0
TG 16:0_18:0_24:0	0	0	5.790674443558431e-5	0	0	5.406584348533547e-5
TG 16:0_18:1_18:1	0.16377468373907286	0.1675036834841557	0.16342210589265835	0.28980289703463596	0.23654912432813083	0.21517474138515794
TG 16:0_18:1_18:2	0.066148253	0.042565974747467254	0.045215267590761936	0.29641080423358385	0.20320719855121624	0.12244773708564184
TG 16:0_18:1_19:1	0.015156307273214426	0.012278660406978378	0.014700606	0.014229693640580405	0.013431061546017021	0.014764732784245163
TG 16:0_18:1_20:1	0.081362256	0.066085383	0.072348902	0.089822224	0.076642771	0.089021285
TG 16:0_18:1_22:1	0.015340802667000053	0.011133363919215496	0.012191311	0.017165031675578268	0.013670106279960048	0.016370798
TG 16:0_18:1_22:3	0.028762297	0.025873515655997575	0.029501625	0.052478568	0.042522334	0.03556146
TG 16:0_18:1_22:5	0.007671932	0.005406348	0.006970136	0.016817909	0.012627775770176392	0.008181408
TG 16:0_18:1_22:6	0.003235674	0.002435492	0.003031993	0.004410034	0.004035887	0.003561797
TG 16:0_18:1_24:1	0.004826721	0.003373961	0.004304456	0.007119619	0.004733225	0.004923
TG 16:0_18:1_24:6	0.006442959	0.005713282	0.006884036	0.00839041	0.007680326	0.006490359
TG 16:0_18:1_26:1	0.002190383	0.001392493	0.00178994	0.002306784	0.001229111	0.001320295
TG 16:0_18:1_28:5	0.001155749	8.819942806135603e-4	0.001157826	0.001086052	7.547640692571385e-4	6.930761806843139e-4
TG 16:0_24:0_18:1	0.00121478	6.557032844657465e-4	8.718353768217881e-4	0.001251837	8.531204198402223e-4	9.287466565551659e-4
TG 16:0_25:0_16:1	1.0341471091679575e-4	0	0	5.1104302842691006e-5	5.701768992684873e-5	5.2168985322614745e-5
TG 16:1_16:1_17:1	1.654399224636887e-4	0	3.68965518959613e-6	0.001540461	7.602148673050569e-4	3.2342731348084024e-4
TG 16:1_16:1_18:1	0.009554616	6.970373722586451e-4	0.001015516	0.1129520011674667	0.051672585	0.021670534201802448
TG 16:1_16:1_18:2	2.5355322160638223e-4	1.237973511035991e-4	8.618116349304722e-5	0.005858986	0.002499235	4.1348921076787994e-4
TG 16:1_16:1_20:4	3.1525388699739354e-5	1.7743527648585275e-5	1.6517135457168317e-5	4.8213602342553113e-4	1.786263933239816e-4	7.82628980188682e-5
TG 16:1_16:1_22:5	6.151362431696379e-5	2.8030785755427054e-5	0	3.8880319587308805e-4	1.2940048721596617e-4	0
TG 16:1_17:1_18:1	0.002136686	0.001269943	0.001376568	0.008435577	0.005291601	0.002958167
TG 16:1_18:1_16:2	2.056664363060548e-4	5.573972410165102e-5	1.2441730818380986e-4	0.003988056	0.001910173	5.515148067835432e-4
TG 16:1_18:1_18:2	0.005238796	0.0023124	0.00260045	0.070309658	0.032714452248011866	0.013527835989824244
TG 16:1_18:1_20:4	6.802995171198148e-4	4.120122576257849e-4	3.1170089252439525e-4	0.002866832	0.001584842	7.812638029387686e-4
TG 16:1_18:1_21:3	0.001144052	8.889850159421634e-4	9.7750213182685e-4	0.002479625	0.001953029	0.001163219
TG 16:1_18:1_22:5	7.458378981006843e-4	3.944473042680814e-4	4.803808481095867e-4	0.003014879	0.001854771	0.001145447
TG 16:1_18:1_22:6	5.181204294539047e-4	3.2283970310052735e-4	3.7566889374807745e-4	0.002089439	0.001390565	9.08518909462052e-4
TG 16:1_18:2_18:2	2.210754607528967e-4	0	8.47391814400445e-5	0.006127106	0.00212284	6.259772509685317e-4
TG 17:0_18:0_18:1	0.002699564	0.001973158	0.00247418	0.001753413	0.001621295	0.00207366
TG 17:0_18:1_20:1	0.003942327	0.003252772	0.003787143	0.002541779	0.002421351	0.003157296
TG 17:1_18:1_18:1	0.00838608	0.006969829	0.007627736	0.016831644473070267	0.014133360404951858	0.010809382633220373
TG 17:1_18:1_18:2	0.001733977	0.001083538	0.00119886	0.004840559	0.003467486	0.001972727
TG 18:0_18:1_18:1	7.886743181810785e-4	5.870651186494261e-4	7.146776465703497e-4	0.002337257	0.001798199	0.001350402
TG 18:0_18:1_24:6	0.00283839	0.0031387	0.003841121	0.002842061	0.002457489	0.002158042
TG 18:0_22:0_22:0	0	0	0	0	0	1.0644597899524073e-5
TG 18:1_18:1_18:1	0.11665676664450877	0.1171824794940247	0.11692696040004666	0.19228135043678574	0.1632859621139035	0.13985271347992745
TG 18:1_18:1_18:2	0.033836537	0.023747383	0.025889896121873524	0.12069571341109453	0.086013168	0.049917278
TG 18:1_18:1_19:1	0.010099267590771906	0.008246562	0.009947001	0.008863432	0.008676487	0.010015426
TG 18:1_18:1_20:1	0.045809258	0.037201808099549864	0.040754106739265335	0.058053498	0.04853565	0.054853879
TG 18:1_18:1_20:3	0.014375728	0.012416440607691237	0.014716859259966256	0.04137717	0.029062509243949354	0.017742796273477343
TG 18:1_18:1_21:3	0.001450339	0.001549537	0.001720464	0.001726914	0.001450421	0.001035862
TG 18:1_18:1_22:3	0.011380700849869288	0.009628251	0.012008161423444776	0.017377704805474313	0.014739947350119997	0.011366353
TG 18:1_18:1_22:4	0.006499559	0.006892337	0.008380957	0.012941393779206388	0.010625665197699984	0.007168686
TG 18:1_18:1_22:6	0.00297177	0.002066833	0.002649946	0.003441957	0.003955229	0.002948954
TG 18:1_18:1_24:1	0.003858212	0.002776504	0.003536728	0.005952406	0.003894438	0.004079384
TG 18:1_18:1_24:6	0.002495538	0.002432899	0.003111512	0.002741784	0.002611144	0.002644463
TG 18:1_18:1_26:1	0.001341763	8.408121533369178e-4	0.001154407	0.001629355	0.001188907	0.001323623
TG 18:1_18:1_26:5	0.001652882	0.001327797	0.001735991	0.001086607	8.938286869566655e-4	8.529436145491959e-4
TG 18:1_18:1_28:5	5.695228182843778e-4	4.2901708065950253e-4	5.411469998778681e-4	2.3897104281878306e-4	2.3337166803321096e-4	2.3425792811407922e-4
TG 18:1_18:1_28:6	5.778659604763789e-4	4.567047831441082e-4	6.387372818716754e-4	0	0	0
TG 18:1_18:2_18:2	0.003601025	0.001832398	0.001789128	0.015812555003437468	0.00928606	0.003915068
TG 18:1_18:2_21:3	6.602462798857489e-4	5.73903848673428e-4	7.193211659163808e-4	0.001002188	8.794209156285091e-4	5.926102810922893e-4
TG 18:1_18:2_22:6	2.6385115653938796e-4	1.3919969395636176e-4	1.5692548144624998e-4	7.423830379338039e-4	5.454016818362545e-4	3.2154384715587955e-4
TG 18:1_19:1_20:1	0.002513199	0.002163395	0.002441419	0	0	0.002203722
TG 18:1_19:1_20:2	0.002431287	0.002130607	0.002580753	0.002502712	0.002286156	0.002256687
TG 18:1_19:1_22:1	6.535464515319894e-4	5.642911739109829e-4	7.088154453218241e-4	6.718866326523228e-4	5.114661592054588e-4	5.34945942667989e-4
TG 18:1_19:1_22:2	6.612651412980093e-4	5.204050595533364e-4	6.507279588725246e-4	5.319803650298006e-4	4.8698531580445393e-4	5.146751503820751e-4
TG 18:1_19:1_22:3	7.056510984589719e-4	6.310957471822418e-4	8.406094625317217e-4	6.491685564164694e-4	5.648557631393936e-4	5.367829118668141e-4
TG 18:1_20:1_20:1	0.010354678967231034	0.007534378	0.008445288	0.014219216892919734	0.010764777308241828	0.011473589297269219
TG 18:1_20:1_20:2	0.010640138022498042	0.008494708	0.009786373	0.015265863399112735	0.011888480293043164	0.011006169783386375
TG 18:1_20:1_22:2	0.002932955	0.002172877	0.002463244	0.004131999	0.003089959	0.002726917
TG 18:1_20:1_24:3	9.234290848612287e-4	6.825204545192043e-4	7.880304973628312e-4	0.001023617	7.488111457396239e-4	6.507907875241655e-4
TG 18:1_20:1_24:6	9.060811106502021e-4	0.001072422	0.00136619	5.431437360743461e-4	5.676616484226128e-4	4.800466444351054e-4
TG 18:1_20:1_26:1	0	1.2823564618183843e-4	0	2.2170969251254362e-4	1.6384058305053648e-4	1.7090338950764104e-4
TG 18:1_20:2_22:2	0.003622809	0.002786236	0.003438242	0.004171516	0.003285795	0.00288269
TG 18:1_20:2_22:3	0.003600412	0.003039251	0.004083766	0.004335661	0.00375503	0.003001663
TG 18:1_24:1_20:2	9.665692545214633e-4	8.009458221093823e-4	9.586377434362401e-4	0.001399559	0	0
TG 18:1_26:1_20:2	1.8769102042813775e-4	1.0590489663327461e-4	1.9977080762206153e-4	2.3593110974827534e-4	1.6513604636431058e-4	1.4555721547936004e-4
TG 18:2_18:2_18:2	4.5369263687777367e-4	2.2220764332805292e-4	5.035158258651367e-5	0.002020735	8.968867228565399e-4	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Average Rt(min)	Average Mz
CE 16:0	21.89	642.6189
CE 16:1	21.107	640.60394
CE 17:1	21.535	654.61841
CE 18:1	21.872	668.63354
CE 18:2	21.238	666.61951
CE 18:3	20.366	664.60266
CE 20:1	22.361	696.66473
CE 20:3	21.373	692.63556
CE 20:4	20.72	690.61865
CE 20:5	19.712	688.60382
CE 22:2	22.397	722.68262
CE 22:3	21.994	720.66644
CE 22:4	21.484	718.65076
CE 22:5	21.051	716.63574
CE 22:6	20.156	714.61908
CE 24:1	23.03	752.73065
CE 24:2	22.743	750.71271
CE 24:3	22.442	748.69855
CE 24:4	22.069	746.68201
CE 24:5	21.614	744.66522
CE 24:6	21.012	742.65131
CE 26:1	23.274	780.76141
CE 26:3	22.782	776.7287
CE 26:4	22.482	774.71387
CE 26:5	22.131	772.69873
CE 26:6	21.689	770.68231
CE 28:6	22.211	798.71234
CE 30:5	22.834	828.76013
CE 30:6	22.559	826.74371
Cer 17:1;2O/24:1	14.475	634.61377
Cer 18:0;2O/16:0	11.864	540.53601
Cer 18:0;2O/17:0	12.502	554.55103
Cer 18:1;2O/14:0	10.075	510.48849
Cer 18:1;2O/16:0	11.43	538.51935
Cer 18:1;2O/18:0	12.703	566.5506
Cer 18:1;2O/19:0	13.303	580.56677
Cer 18:1;2O/22:0	15.119	622.61322
Cer 18:1;2O/22:1	13.9	620.59778
Cer 18:1;2O/23:0	15.746	636.63049
Cer 18:1;2O/24:0	16.377	650.64612
Cer 18:1;2O/24:1	15.071	648.62866
Cer 18:1;2O/26:1	16.219	676.66077
Cer 18:1;2O/26:2	15.219	674.64478
Cer 18:2;2O/16:0	10.27	536.50391
Cer 18:2;2O/24:0	15.3	648.62988
Cer 18:2;2O/24:1	14.052	646.61316
DG 14:0_18:1	12.549	584.52588
DG 16:0_16:0	13.618	586.54095
DG 16:0_17:1	13.128	598.54144
DG 16:0_18:0	14.558	614.57318
DG 16:0_18:1	13.689	612.55658
DG 16:0_20:1	14.866	640.58807
DG 16:0_22:3	14.327	664.58813
DG 16:0_22:5	12.622	660.55634
DG 16:0_36:4	21.888	858.79272
DG 16:1_16:1	11.509	582.50958
DG 16:1_18:1	12.672	610.54163
DG 16:1_18:2	11.74	608.5246
DG 17:1_18:1	13.285	624.55719
DG 18:1_18:1	13.789	638.57336
DG 18:1_18:2	12.898	636.55579
DG 18:1_20:1	14.927	666.60327
DG 18:1_20:2	13.988	664.5882
DG 18:1_20:3	13.213	662.57233
DG 18:1_22:3	14.362	690.60345
LPC 16:0/0:0	2.475	496.33942
LPC 18:0/0:0	3.616	524.37054
LPC 18:1/0:0	2.65	522.35571
LPC 28:0	9.423	664.52698
LPE 22:6	21.527	526.2937
SM 32:0;2O	8.9	677.56036
SM 32:1;2O	8.438	675.54321
SM 32:2;2O	7.395	673.52771
SM 33:1;2O	9.079	689.56097
SM 34:0;2O	10.223	705.59174
SM 34:1;2O	9.738	703.5743
SM 34:2;2O	8.657	701.5594
SM 36:1;2O	11.079	731.60553
SM 36:2;2O	9.95	729.59186
SM 38:1;2O	12.39	759.63873
SM 39:1;2O	13.007	773.65466
SM 40:1;2O	13.583	787.6709
SM 40:2;2O	12.383	785.6545
SM 41:1;2O	14.171	801.68463
SM 41:4;2O	11.421	795.63129
SM 42:1;2O	14.795	815.7001
SM 42:2;2O	13.556	813.6835
SM 42:3;2O	9.999	811.6703
SM 42:4;2O	11.642	809.65295
SM 43:2;2O	14.137	827.70068
SM 43:5;2O	13.032	821.65063
SM 44:3;2O	13.707	839.70264
TG 10:0_12:0_14:0	15.127	656.5835
TG 12:0_12:0_14:0	16.351	684.61499
TG 12:0_12:0_16:0	17.605	712.64563
TG 12:0_14:0_16:0	18.87	740.67572
TG 12:0_14:0_16:1	17.688	738.66077
TG 14:0_14:0_16:0	20.104	768.7074
TG 14:0_14:0_16:1	18.944	766.69171
TG 14:0_14:1_18:2	18.229	790.69324
TG 14:0_15:0_16:0	20.673	782.72528
TG 14:0_15:0_16:1	19.597	780.70697
TG 14:0_16:0_16:0	21.136	796.73779
TG 14:0_16:0_16:1	20.208	794.7226
TG 14:0_16:0_18:0	21.759	824.77112
TG 14:0_16:0_18:1	21.173	822.75519
TG 14:0_16:0_22:5	20.059	870.75714
TG 14:0_16:0_22:6	19.528	868.73956
TG 14:0_16:1_16:1	19.135	792.7088
TG 14:0_16:1_17:1	19.742	806.72339
TG 14:0_16:1_18:1	20.322	820.73816
TG 14:0_16:1_18:2	19.322	818.72528
TG 14:0_16:1_20:4	18.847	842.72534
TG 14:0_17:1_18:1	20.815	834.75488
TG 14:0_18:1_22:6	19.61	894.75531
TG 14:1_16:1_18:1	19.059	818.72534
TG 14:1_16:1_18:2	18.196	816.70752
TG 15:0_16:0_16:0	21.462	810.75507
TG 15:0_16:0_16:1	20.733	808.73834
TG 15:0_16:0_18:1	21.536	836.77216
TG 15:0_16:0_25:0	23.014	936.89648
TG 15:0_24:0_16:1	22.651	920.86609
TG 16:0_16:0_17:0	21.958	838.7865
TG 16:0_16:0_18:0	22.191	852.80231
TG 16:0_16:0_18:1	21.769	850.78815
TG 16:0_16:0_22:6	20.693	896.77081
TG 16:0_16:1_18:1	21.214	848.76929
TG 16:0_17:0_18:0	22.34	866.81561
TG 16:0_17:0_18:1	21.979	864.80219
TG 16:0_17:1_18:1	21.524	862.78516
TG 16:0_18:0_18:0	22.525	880.83307
TG 16:0_18:0_18:1	22.195	878.81665
TG 16:0_18:0_20:0	22.791	908.86377
TG 16:0_18:0_20:1	22.52	906.84839
TG 16:0_18:0_22:1	22.792	934.88068
TG 16:0_18:0_24:0	23.206	964.92786
TG 16:0_18:1_18:1	21.782	876.80347
TG 16:0_18:1_18:2	21.263	874.78558
TG 16:0_18:1_19:1	21.999	890.81812
TG 16:0_18:1_20:1	22.195	904.83307
TG 16:0_18:1_22:1	22.514	932.86646
TG 16:0_18:1_22:3	21.886	928.83405
TG 16:0_18:1_22:5	21.083	924.80096
TG 16:0_18:1_22:6	20.718	922.78534
TG 16:0_18:1_24:1	22.781	960.8985
TG 16:0_18:1_24:6	21.226	950.81757
TG 16:0_18:1_26:1	22.998	988.93085
TG 16:0_18:1_28:5	22.357	1008.89899
TG 16:0_24:0_18:1	23.01	962.91101
TG 16:0_25:0_16:1	22.901	948.89606
TG 16:1_16:1_17:1	19.902	832.74146
TG 16:1_16:1_18:1	20.501	846.75525
TG 16:1_16:1_18:2	19.39	844.74091
TG 16:1_16:1_20:4	19.023	868.74017
TG 16:1_16:1_22:5	18.932	894.75647
TG 16:1_17:1_18:1	20.96	860.771
TG 16:1_18:1_16:2	19.886	844.74109
TG 16:1_18:1_18:2	20.59	872.77106
TG 16:1_18:1_20:4	20.165	896.77094
TG 16:1_18:1_21:3	21.266	912.80145
TG 16:1_18:1_22:5	20.349	922.78528
TG 16:1_18:1_22:6	19.697	920.77124
TG 16:1_18:2_18:2	19.905	870.75677
TG 17:0_18:0_18:1	22.354	892.83362
TG 17:0_18:1_20:1	22.369	918.84808
TG 17:1_18:1_18:1	21.567	888.80145
TG 17:1_18:1_18:2	21.11	886.78595
TG 18:0_18:1_18:1	21.147	904.83392
TG 18:0_18:1_24:6	21.677	978.85107
TG 18:0_22:0_22:0	23.539	1020.99194
TG 18:1_18:1_18:1	21.81	902.81696
TG 18:1_18:1_18:2	21.349	900.8031
TG 18:1_18:1_19:1	22.008	916.8327
TG 18:1_18:1_20:1	22.198	930.85089
TG 18:1_18:1_20:3	21.543	926.81635
TG 18:1_18:1_21:3	21.753	940.83307
TG 18:1_18:1_22:3	21.972	954.8479
TG 18:1_18:1_22:4	21.599	952.83502
TG 18:1_18:1_22:6	20.76	948.80188
TG 18:1_18:1_24:1	22.775	986.91431
TG 18:1_18:1_24:6	21.306	976.83264
TG 18:1_18:1_26:1	22.983	1014.94592
TG 18:1_18:1_26:5	22.094	1006.88013
TG 18:1_18:1_28:5	22.437	1034.91028
TG 18:1_18:1_28:6	22.125	1032.89832
TG 18:1_18:2_18:2	20.698	898.78491
TG 18:1_18:2_21:3	21.363	938.81769
TG 18:1_18:2_22:6	19.84	946.78894
TG 18:1_19:1_20:1	22.363	944.86499
TG 18:1_19:1_20:2	22.08	942.84894
TG 18:1_19:1_22:1	22.644	972.89807
TG 18:1_19:1_22:2	22.415	970.88116
TG 18:1_19:1_22:3	22.119	968.86298
TG 18:1_20:1_20:1	22.519	958.87964
TG 18:1_20:1_20:2	22.253	956.86639
TG 18:1_20:1_22:2	22.549	984.89911
TG 18:1_20:1_24:3	22.568	1010.91351
TG 18:1_20:1_24:6	21.796	1004.86499
TG 18:1_20:1_26:1	23.18	1042.97583
TG 18:1_20:2_22:2	22.324	982.88257
TG 18:1_20:2_22:3	22.044	980.86719
TG 18:1_24:1_20:2	22.781	1012.92725
TG 18:1_26:1_20:2	23.012	1040.9624
TG 18:2_18:2_18:2	19.756	896.77051
METABOLITES_END
#END