#METABOLOMICS WORKBENCH juliehaines_20250310_112317 DATATRACK_ID:5712 STUDY_ID:ST003792 ANALYSIS_ID:AN006233 PROJECT_ID:PR002369
VERSION             	1
CREATED_ON             	March 13, 2025, 7:32 pm
#PROJECT
PR:PROJECT_TITLE                 	Advancing the Biochemical Understanding of Maple Syrup Urine Disease and the
PR:PROJECT_TITLE                 	impact of liver transplantation: A Pilot Study
PR:PROJECT_SUMMARY               	Maple syrup urine disease (MSUD) is a rare autosomal recessive metabolic
PR:PROJECT_SUMMARY               	disorder caused by impaired catabolism of branched-chain amino acids (BCAAs),
PR:PROJECT_SUMMARY               	leading to severe systemic dysregulation. The disease has an incidence of
PR:PROJECT_SUMMARY               	approximately 1 in 185,000 live births in the general U.S. population, with much
PR:PROJECT_SUMMARY               	higher prevalence in the Mennonite communities (up to 1 in 140 live births in
PR:PROJECT_SUMMARY               	the latter due to the c.1312T>A p.Tyr438Asn BCKDHA founder mutation). Using a
PR:PROJECT_SUMMARY               	multi-omics approach integrating metabolomics, lipidomics, and proteomics, we
PR:PROJECT_SUMMARY               	analyzed blood samples from three MSUD patients on a BCAA-restricted diet, two
PR:PROJECT_SUMMARY               	post-liver transplantation patients, and six healthy controls. Gene ontology
PR:PROJECT_SUMMARY               	analysis highlighted enriched pathways in MSUD, including glycolysis, oxidative
PR:PROJECT_SUMMARY               	phosphorylation, and purine metabolism, revealing systemic metabolic imbalances.
PR:PROJECT_SUMMARY               	Lipidomics indicated disruptions in sphingolipids and lysophosphatidylcholines,
PR:PROJECT_SUMMARY               	which impact cellular signaling and membrane integrity. Liver transplantation
PR:PROJECT_SUMMARY               	corrected some abnormalities, but several metabolites and proteins remained
PR:PROJECT_SUMMARY               	dysregulated. Proteomic analysis revealed significant alterations in redox
PR:PROJECT_SUMMARY               	homeostasis, energy metabolism, and cytoskeletal organization, with only partial
PR:PROJECT_SUMMARY               	recovery post-transplantation. Post-translational modifications, such as
PR:PROJECT_SUMMARY               	methylation and cysteine oxidation, suggested ongoing oxidative stress and
PR:PROJECT_SUMMARY               	immune activation in the LT group. Elevated levels of L-isoleucine, L-valine,
PR:PROJECT_SUMMARY               	and their ketoacids persisted post-transplant, correlating with impaired amino
PR:PROJECT_SUMMARY               	acid metabolism, lipid remodeling, and protein folding. These findings provide
PR:PROJECT_SUMMARY               	comprehensive insight into MSUD-associated metabolic dysfunctions and highlight
PR:PROJECT_SUMMARY               	potential therapeutic targets to improve patient outcomes.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Angelo D'Alessandro in collaboration with D. Holmes Morton
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	Untargeted lipidomics characterization of blood samples from patients with maple
ST:STUDY_TITLE                   	syrup urine disease (MSUD) in comparison to healthy controls
ST:STUDY_SUMMARY                 	Lipidomics analysis was performed on blood samples from MSUD patients and MSUD
ST:STUDY_SUMMARY                 	patients post-liver transplantation in comparison to healthy controls.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male and female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	AG-88-1	Disease state:Healthy control | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-1
SUBJECT_SAMPLE_FACTORS           	-	AG-88-2	Disease state:Healthy control | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-2
SUBJECT_SAMPLE_FACTORS           	-	AG-88-3	Disease state:Healthy control | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-3
SUBJECT_SAMPLE_FACTORS           	-	AG-88-4	Disease state:Healthy control | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-4
SUBJECT_SAMPLE_FACTORS           	-	AG-88-5	Disease state:Healthy control | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-5
SUBJECT_SAMPLE_FACTORS           	-	AG-88-6	Disease state:Healthy control | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-6
SUBJECT_SAMPLE_FACTORS           	-	AG-88-7	Disease state:MSUD | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-7
SUBJECT_SAMPLE_FACTORS           	-	AG-88-8	Disease state:MSUD | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-8
SUBJECT_SAMPLE_FACTORS           	-	AG-88-9	Disease state:MSUD | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-9
SUBJECT_SAMPLE_FACTORS           	-	AG-88-10	Disease state:MSUD with transplant | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-10
SUBJECT_SAMPLE_FACTORS           	-	AG-88-11	Disease state:MSUD with transplant | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-11
SUBJECT_SAMPLE_FACTORS           	-	AG-88-12	Disease state:Pool of MSUD with transplant | Sample source:Whole blood	RAW_FILE_NAME(raw file name)=AG-88-12
#COLLECTION
CO:COLLECTION_SUMMARY            	The study was conducted in accordance with the Declaration of Helsinki;
CO:COLLECTION_SUMMARY            	specimens were collected at the Central Pennsylvania Clinic, Boston Children’s
CO:COLLECTION_SUMMARY            	Hospital, and Lancaster General Hospitals under institutionally reviewed
CO:COLLECTION_SUMMARY            	Protocol No. 2014-12 and upon signing of informed consent. Blood collections
CO:COLLECTION_SUMMARY            	were carried out using standard equipment and clinical procedures. To study the
CO:COLLECTION_SUMMARY            	metabolic changes occurring in patients with maple syrup urine disease, whole
CO:COLLECTION_SUMMARY            	blood was collected from 3 patients having diagnosis of MSUD with a biallelic
CO:COLLECTION_SUMMARY            	inactivating mutation of BCKDHA (c.1312T>A p.Tyr438Asn). Additional samples were
CO:COLLECTION_SUMMARY            	collected from 6 healthy controls. Finally, samples were collected from two
CO:COLLECTION_SUMMARY            	patients having a previous diagnosis of MSUD, but who had received liver
CO:COLLECTION_SUMMARY            	transplantations to cure their condition. These two samples were combined 1:1,
CO:COLLECTION_SUMMARY            	v:v, to generate a third replicate for statistical analysis.
CO:SAMPLE_TYPE                   	Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was performed
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Blood aliquots were thawed on ice, then 10 uL of whole blood was treated with
SP:SAMPLEPREP_SUMMARY            	with 90 uL of cold methanol. Samples were vortexed 30 min at 4 degrees C then
SP:SAMPLEPREP_SUMMARY            	supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C) and
SP:SAMPLEPREP_SUMMARY            	transferred to autosampler vials.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (30 x 2.1mm,1.7um)
CH:SOLVENT_A                     	75% water/25% acetonitrile; 5 mM ammonium acetate
CH:SOLVENT_B                     	90% isopropanol/10% acetonitrile; 5 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-3 min 10-95% B at 0.3 mL/min, 3-4.2 min hold at 95% B at 0.3 mL/min, 4.2-4.3
CH:FLOW_GRADIENT                 	min drop to 10% B at 0.45 mL/min, 4.3-4.9 min hold at 10%B while lowering flow
CH:FLOW_GRADIENT                 	rate to 0.4 mL/min, 4.9-5 min hold at 10%B while lowering flow rate to 0.3
CH:FLOW_GRADIENT                 	mL/min.
CH:FLOW_RATE                     	0.3 mL/min - 0.45 mL/min
CH:COLUMN_TEMPERATURE            	50
CH:SAMPLE_INJECTION              	10 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The Q Exactive was run independently in positive and negative ion mode, scanning
MS:MS_COMMENTS                   	using full MS from 125-1500 m/z at 70,000 resolution and top 10 data-dependent
MS:MS_COMMENTS                   	MS2 at 17,500 resolution. Electrospray ionization was achieved with 45 Arb
MS:MS_COMMENTS                   	sheath gas, 25 Arb auxiliary gas, and 3 kV spray voltage. Calibration was
MS:MS_COMMENTS                   	performed prior to the run using the PierceTM Positive and Negative Ion
MS:MS_COMMENTS                   	Calibration Solutions (Thermo Fisher Scientific). Run order of samples was
MS:MS_COMMENTS                   	randomized and technical replicates were injected after every 4 samples to
MS:MS_COMMENTS                   	assess quality control.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	AG-88-11	AG-88-7	AG-88-8	AG-88-9	AG-88-12	AG-88-1	AG-88-2	AG-88-3	AG-88-4	AG-88-5	AG-88-10	AG-88-6
Factors	Disease state:MSUD with transplant | Sample source:Whole blood	Disease state:MSUD | Sample source:Whole blood	Disease state:MSUD | Sample source:Whole blood	Disease state:MSUD | Sample source:Whole blood	Disease state:Pool of MSUD with transplant | Sample source:Whole blood	Disease state:Healthy control | Sample source:Whole blood	Disease state:Healthy control | Sample source:Whole blood	Disease state:Healthy control | Sample source:Whole blood	Disease state:Healthy control | Sample source:Whole blood	Disease state:Healthy control | Sample source:Whole blood	Disease state:MSUD with transplant | Sample source:Whole blood	Disease state:Healthy control | Sample source:Whole blood
LPA(16:0)	4022.43964	14488.13828	10608.75187	7889.481758	21654.70315	46477.0043	26578.20818	58471.00081	35627.89948	38819.64668	8048.224471	7519.567724
PS(16:0_18:2)	19636.81878	12778.04694	16468.31202	27825.45635	13049.84176	28113.47381	10948.22863	9738.225746	6936.549862	5812.283881	16048.4727	12752.0135
FA(18:1)	2662279.68	7001866.679	6211364.873	3888402.427	3384434.242	4442744.662	6485662.777	6397297.111	2781452.916	3314787.202	15924702.19	8320852.464
PE(16:0_18:1)	2247264.653	2830656.691	2724307.998	2247769.651	2189086.694	2720737.204	2602943.796	1921661.507	1854013.918	2241270.121	2926424.32	1442924.264
PS(16:0_18:1)	147313.4222	114857.5591	122749.6719	248045.2417	137673.0086	81456.20087	83541.26667	109658.1552	91972.46058	129316.3656	144032.152	99190.82015
PE(O-16:1_20:5)	722131.3497	325771.5118	664950.529	362917.0211	534806.9338	187784.7003	449369.928	215081.7586	164636.8574	89532.37319	231698.6651	373961.5233
PS(16:0_18:0)	282545.7955	188175.8602	301339.058	171610.3384	155132.3101	146856.1631	193355.6596	179506.9569	318640.2317	281100.8493	279966.9457	201605.4924
PE(O-18:2_18:1)	541360.4735	471674.2112	533951.2525	514748.9095	448661.2808	291141.5167	535179.0819	339747.7086	280517.3042	283243.6711	614169.1453	441887.2119
PS(17:0_18:1)	26630.34511	29795.49927	26924.53796	54099.71425	66413.91287	92601.21579	45752.56515	97357.81342	94868.61115	94509.2234	32412.7456	23608.55426
PS(16:0_20:4)	76314.46089	86047.81259	81582.07577	68050.75673	46464.91199	16798.04386	61584.52703	30484.19663	20832.13906	16512.45905	93533.76176	69988.19577
PE(16:0_20:5)	274748.3377	107574.0564	280616.6774	124459.3322	190537.8822	27319.20332	101180.7629	37008.79995	47550.58067	34955.38559	76625.08567	62285.58414
PS(18:0_18:2)	523628.0368	454482.4798	524927.5848	1167171.189	472224.2409	318479.9262	465233.9188	490314.4303	415747.4045	325359.7622	765692.1931	471630.8444
PE(O-17:1_20:4)	96663.94303	229447.6154	116870.3087	176878.8314	87873.56901	59873.2748	165122.0275	107764.6214	81286.13393	69930.42399	141797.1593	173950.9293
FA(18:0)	5227012.41	5269342.506	9462565.66	164042.414	9875433.305	7197101.368	7503920.207	7778567.061	9082322.858	9982891.79	6831569.126	7523420.884
PE(18:2_18:2)	94395.70371	130041.485	96128.87025	136036.62	25625.58536	11344.87193	70143.6374	26753.3669	52073.13497	48818.20259	69785.22802	129960.4265
PE(16:0_20:4)	4590696.23	6455310.063	5827365.658	5982775.369	9032571.758	2992880.832	5767605.656	2998085.126	3928334.543	2681290.916	4960869.304	4992972.08
PS(18:0_18:1)	1974262.326	1551138.331	1809198.568	2618711.708	1879108.947	1406839.881	1820284.801	1578241.559	1888066.132	1713043.539	2305099.575	1068634.111
PE(18:1_18:2)	1097409.488	1513816.916	1434969.978	1401100.476	791640.3072	986196.0821	1517257.88	479550.7318	766587.871	504772.7549	1410378.27	1546745.75
PS(18:0_19:1)	216544.5655	196263.4357	242602.9933	236550.2764	237311.0152	225605.8477	281900.8728	202832.8349	203783.588	220161.8534	217027.1984	212839.022
PS(18:2_20:4)	41321.25353	66229.72327	91454.71568	78857.55423	58583.06085	6795.274312	68348.31183	16156.69663	10296.54146	5146.592139	32628.53644	69507.96821
PE(18:0_18:2)	52911.34929	51131.08775	77433.08992	43967.74674	88694.51325	148865.5644	73081.31194	146176.6212	79544.54519	92237.47347	41419.95247	41661.43524
PE(18:1_18:1)	1426976.723	1430342.863	1672350.41	1564363.788	1316831.794	1067808.217	1494913.861	1011495.977	947957.0752	1027705.562	1584731.336	1116618.61
FA(19:0)	19806.6891	25599.28732	28815.09604	25987.18476	35352.60946	34817.41971	29894.94235	34771.55277	27622.55407	35202.15169	40635.69671	35301.13361
PS(18:1_20:4)	781719.2774	558140.7459	582871.736	637961.8906	469694.5955	92005.95447	585393.284	126602.9048	150992.1718	96560.2903	535960.5718	618961.0507
PE(18:0_18:1)	1100820.643	1217295.227	1099756.205	1091306.812	1084078.691	1070530.918	1202881.716	812295.1049	1028624.206	1108983.017	1040887.751	833331.4342
FA(20:5)	48208.8794	57620.58624	210336.4206	47392.44436	42073.34264	19120.40582	65371.16663	51285.22268	42454.464	34874.4669	80326.81597	70564.34814
LPA(18:1)	3477.875384	9744.333889	8366.284987	8962.474499	9720.132249	14739.56837	11579.54444	13336.26142	11020.51364	16418.42406	6460.880955	6122.466737
PS(18:0_20:4)	5723676.06	7127240.749	5917841.803	5159665.532	4661090.136	2369040.761	6418872.586	2585799.219	3021169.152	2408298.317	5475699.228	6194318.465
PE(O-18:3_20:4)	1227098.049	305895.5378	282293.7631	457080.0802	315347.6534	105278.1616	0	103678.0653	123077.9488	78492.5889	0	259653.73
PS(18:0_20:3)	1123018.65	621164.7533	963404.8499	1625421.881	797830.1205	254052.6393	1145025.701	272983.9781	370400.3623	329455.6282	1236738.365	462393.1905
PE(O-16:1_22:4)	4370723.337	5647934.329	5854146.305	5687636.454	3334194.579	1977900.735	5521735.078	2555796.263	2956863.506	2009122.491	4668201.919	5510613.677
PS(O-18:1_22:5)	25821.81422	18146.91893	22421.98309	24185.45761	14695.19744	4660.396167	25691.24302	16513.85275	5479.510252	3843.321167	15881.23544	19091.13789
LPE(O-16:1)	105063.9537	220207.9779	193795.8234	112192.0826	278911.9172	520939.6816	339014.2989	619126.3838	373651.628	435833.0171	154304.0477	147723.0849
PE(17:0_20:4)	46534.23094	87690.63315	48493.59959	77389.75488	43178.51001	27960.88081	68821.92705	28146.74301	35316.12399	25920.10172	39920.26587	72400.16754
PS(18:0_21:4)	178129.349	112476.5233	167169.7841	85129.62351	139081.1702	72460.06687	149302.6295	81964.68913	67580.42715	69975.80529	123347.01	105334.0511
PE(O-18:1_20:2)	97808.83575	88616.46521	121812.7756	117239.4866	85468.62672	47169.18635	109321.9378	71952.67213	69340.28378	55216.8453	102608.3336	83657.25223
FA(20:4)	521864.8603	1778135.647	1172651.064	1119446.531	688348.4327	600455.3717	1063598.727	1687073.373	862446.6802	808490.0876	1602035.138	1067361.467
LPE(O-18:2)	51407.65354	88163.87407	85989.76725	56762.57487	98377.02656	147391.1491	111050.014	176751.6454	105117.8826	135456.4691	75199.43532	59621.15312
PS(O-18:0_22:4)	47111.37689	164008.5307	97129.24304	191409.9543	62738.49391	107757.1008	102483.044	147623.6225	109279.3839	98218.13902	190158.1288	185424.7199
PE(O-17:1_22:6)	45925.10215	33186.76396	36258.18994	26773.75543	35356.55976	7635.293271	30255.69538	9815.955026	8365.826325	6579.221811	24711.87716	31816.11348
PS(16:0_24:7)	209978.5255	91379.18571	166081.6562	152883.5884	92829.39009	44478.18246	111715.9398	50109.43613	57564.40309	37657.91934	112138.1788	92119.776
PS(20:3_20:4)	59292.18249	72221.98566	62335.17668	59813.90771	52171.74524	27.92532769	65830.03476	3.28752261	15.26833187	0.112299844	57365.823	70910.38648
PE(18:1_20:4)	3071200.283	2345357.747	2575562.189	3569016.476	2006774.226	796497.3903	2746617.189	1237139.235	1028612.597	641670.2417	2876401.761	2535675.929
PA(16:3_2:0)	29789.98197	29224.73681	36544.70585	54305.26745	50454.54005	33174.28968	36219.07621	39200.46886	33803.5682	34630.36905	40776.02386	44207.46445
PE(O-17:1_22:4)	76811.37505	139334.7288	82676.38387	161546.5028	64740.67428	34351.22543	141789.3657	59889.71538	62976.35853	43684.6791	93801.82432	140469.5648
PS(18:0_22:6)	1998452.619	899201.7836	2079210.088	1084267.751	1438450.077	315926.2303	1445002.728	351672.4124	355676.0656	276116.063	1000397.515	1155903.914
PE(O-18:3_22:6)	130745.2725	56969.98435	148726.856	70800.50214	106951.8426	11538.15733	55216.38686	13450.99487	8464.367231	5686.81808	63065.71852	58062.00048
PS(18:0_22:5)	1698325.211	1423157.577	1694252.872	1984577.734	1094620.682	370480.0843	762915.7856	377413.5436	517427.0515	344371.7178	1515277.79	1444026.751
FA(20:3)	84140.48238	197913.0923	204891.4799	120858.5535	88822.91375	67223.83496	180450.3068	148458.1002	95851.88496	95741.79176	254533.8573	144928.3896
PE(18:0_20:1)	28514.44007	23093.80855	26291.99511	27957.68818	27981.37555	20394.92253	24791.16908	16827.30706	18303.5435	21146.71012	19904.53577	20644.96902
PS(24:3_16:0)	1560052.01	1714773.992	1764845.008	2325554.938	1688908.782	1243898.752	1669435.403	1934097.217	1742066.421	1668088.224	3237725.773	2116106.775
PE(O-18:2_22:5)	3790867.459	1462520.589	3783916.373	1297906.658	2177670.033	473605.1991	2124742.153	588573.2138	548351.1448	398506.1979	1853545.549	2016000.218
PS(18:0_23:5)	41767.54364	20841.08866	39271.37936	31829.24332	33752.6495	8823.112302	27484.64832	16601.63314	9627.777959	11140.3136	35129.48181	26697.96364
LPE(18:2)	49331.11439	76731.41483	122308.9152	57817.97344	89808.43749	196653.1279	137384.7758	152830.0171	129612.9343	119883.5295	170848.7464	221073.1153
FA(20:2)	41699.16207	114557.2954	82811.89032	60878.23302	50004.47772	58420.40615	68790.02941	82945.33143	45503.829	49668.25882	194353.0044	83614.03526
PE(O-18:1_22:4)	1945006.927	2323372.278	2149916.052	2429435.526	1331528.575	776938.6647	2166271.266	1016858.364	904846.7244	708387.2708	2144298.051	2478772.824
FA(20:1)	53711.16808	122158.5508	79194.46914	80440.57561	58382.10962	53769.36547	95193.43858	88698.63426	42845.23073	48036.0829	205213.7212	129218.6615
PS(20:4_22:6)	116981.7533	57162.8988	115853.0975	66705.19409	50687.46459	1625.012205	41199.07488	6968.814168	3376.035626	3238.808365	58597.55235	75720.26752
PE(O-18:1_22:2)	55029.54392	58904.17811	58169.7991	66241.73799	47191.22586	18852.01098	67194.93918	29505.81523	46095.34118	26245.67675	60492.17659	42597.0306
FA(20:0)	112370.0056	97458.65187	197047.673	176412.944	189474.4146	110947.9242	167613.4949	126531.1178	145143.4436	153284.7694	137405.7482	241538.0755
PS(24:0_18:1)	61888.40805	64872.74783	86149.51652	51960.8017	83277.15952	48060.57636	59693.34225	62150.21841	60750.85096	62017.79196	84232.45497	72520.68274
PE(18:1_22:6)	1289586.886	714366.1546	834522.4477	1624.330633	959003.9434	81375.77701	394746.928	114695.8228	102415.5316	44277.39495	772598.7184	380855.6205
SPHP(d18:1)	240402.0117	164064.4524	225701.4635	216711.8116	220960.7434	105570.4807	168697.9609	141086.7593	148151.236	177481.0747	120759.6933	123310.7365
PA(16:0_18:2)	169679.4667	251593.2708	301527.8801	378140.6828	189850.6952	160271.2346	300352.2392	119928.7236	141452.7353	165465.7436	238272.3282	213491.1338
PS(24:0_20:4)	88468.02034	100657.4008	111295.837	76453.34784	81815.72798	44639.07586	79240.15574	73250.62366	85291.51632	73009.30903	150768.7085	107128.809
PS(17:1_16:0)	12297.87672	33378.00924	38242.33013	13396.99908	136572.5948	265239.4979	65002.55155	214732.82	210207.0682	242493.5944	2259.569976	16184.70978
FA(22:6)	95426.7606	159408.1448	189639.4745	77146.25048	98061.7679	69229.04898	98019.50631	168130.4562	81153.70734	73867.72991	242652.8579	90603.68559
PE(18:1_22:5)	518426.0643	274152.2692	457516.424	410070.567	330484.0844	43614.93574	244498.5986	86261.37749	79318.20682	76458.31244	269286.4953	299670.7198
PS(18:1_18:2)	79853.95155	56071.8547	65003.21339	188219.7805	49128.87717	18594.43005	60213.63648	39613.53961	26559.38574	19063.405	104703.669	58448.44678
PE(18:0_22:5)	432084.7693	334945.0197	458477.6145	435143.9195	266829.0929	50436.92438	346432.4537	98014.75823	109845.4758	54834.53766	277841.4015	330358.1872
FA(22:5)	53339.5114	156344.1275	143964.124	84515.98222	67316.99245	60966.16625	87141.38597	135588.566	91507.9293	78777.38505	200157.2037	82130.63496
PS(17:0_20:4)	43828.17141	43638.57468	31406.20365	40876.4652	30367.28573	14184.27103	37136.18661	20424.07601	22731.25868	16754.78145	20899.80806	46082.08836
PE(O-22:2_20:4)	138265.1836	134920.2079	179850.9157	190248.8604	89426.814	14388.91978	103458.9519	60059.56809	59958.85453	50963.26421	176474.2778	108758.0435
PE(O-24:3_20:4)	41476.98367	35456.40689	67454.55848	53446.68023	27375.13925	530.5851471	16553.43265	9393.257451	11283.00025	9144.766654	43159.95794	28820.92622
PA(16:0_18:0)	27885.37715	54975.21903	45319.79251	38770.13902	52778.69866	98321.31093	36938.81669	56795.0807	58123.27144	77105.75788	16496.91214	19672.21895
FA(22:4)	56488.1999	232472.1252	113022.6288	122876.7571	89756.546	85277.85832	113114.4647	201623.8954	203212.4508	116729.2595	155835.9885	173429.3907
PS(O-38:4)	18513.80415	41318.01533	21778.42927	28486.7111	17989.41886	13253.1784	27982.21701	15899.06329	14431.70211	12125.24769	34318.80644	42322.49419
PE(O-16:1_18:1)	805262.7707	704323.9783	875665.2031	859424.0814	666317.3098	566677.2035	705862.016	608279.1058	569030.5646	543923.5022	915661.4495	675280.9717
FA(22:1)	16037.89364	28166.89527	18795.60789	21300.95945	24053.38594	19227.87965	21238.09141	19980.71702	19447.15948	25395.57112	24991.08802	24636.18839
PS(20:4_20:4)	100493.062	76324.97988	87777.05181	83562.74733	40781.51584	2933.534376	44653.64196	11778.96712	4221.449525	2663.078162	60052.47194	91641.904
PE(15:0_18:1)	27576.0115	35903.07989	17998.13788	44619.1721	34300.30824	43931.86241	54277.33553	34593.11937	21918.88448	23668.34567	35602.72245	36779.37268
PE(16:0_18:3)	100540.1239	118918.0704	162992.9843	108032.676	87806.05281	44325.7149	120159.5214	39327.20859	57779.47561	49654.46264	93053.06118	87587.71033
PS(18:0_22:4)	1561734.969	1304862.343	910931.378	2433607.688	1134040.533	553109.9527	1304368.913	747200.9878	730766.7137	613715.8719	1997878.929	1546608.877
PE(O-17:1_18:1)	50520.67899	62036.41726	36887.71787	52374.74708	36238.63997	50496.96404	51910.88725	50644.20071	38412.69617	34774.54114	56449.53728	47250.94351
PS(22:0_20:4)	376377.7048	454913.9163	558107.1437	649189.3346	436935.6291	344240.8127	442086.3797	485817.1713	525039.8337	380154.794	771040.671	577101.2317
LPE(18:1)	184619.1493	354352.41	343785.0091	204245.1377	489144.9717	889825.2412	504374.6052	846387.9937	608635.8287	709912.5819	310105.2644	316390.6649
PE(O-16:1_20:3)	206764.7006	293607.5037	287322.3224	208746.4094	193078.34	144985.2993	289166.9647	138396.6342	127503.5781	104133.1366	147329.2219	208263.2322
PS(18:0_20:2)	302581.8231	261227.4863	481772.2195	215913.3981	376707.1149	121150.1324	340091.4834	223576.1264	233415.6618	258009.0734	467281.1642	310615.3726
PE(17:1_20:4)	28494.13347	38950.94862	34774.73958	32178.02612	34406.59707	10146.20019	34388.11307	13845.83939	10999.97896	11801.47499	23478.51398	31799.93107
PS(18:0_23:4)	44588.46791	30082.38363	52285.85402	50192.66295	37203.50506	17143.59046	38579.5376	29779.18673	22939.01269	18855.62029	44895.79445	33632.48919
FA(24:0)	100698.7574	85684.90071	105807.7199	109444.4616	105841.4369	129500.8779	130387.5186	113719.0592	116197.7284	110127.3541	109958.0149	148281.4479
PE(16:0_22:6)	4505317.185	2880964.878	5398060.11	2956228.987	3667656.806	585204.0446	2672387.244	783187.588	1000755.355	827993.0538	2534276.28	2561062.199
PS(6:0_18:0)	1206.314439	2009.524317	3383.253424	1585.575114	14593.09775	21897.99583	2112.505764	28675.83445	22430.90666	25924.57714	887.6753347	865.7330107
FA(22:0)	65799.05485	60475.57081	83926.18788	86411.88439	93525.97084	77859.76774	91191.49614	84007.55062	88801.23912	88267.76431	75482.59283	154016.437
PE(18:0_20:4)	2421775.758	2592452.127	2829937.66	3036725.963	2035399.532	900663.3073	2835771.993	1417239.897	1371455.756	1312068.825	2203018.827	2345310.252
PS(P-4:0_16:0)	4296.891967	5184.89227	8576.152726	5363.382204	18018.54219	21820.58796	10753.65909	25605.53381	20189.34332	26468.48167	1515.852537	3676.193073
PE(18:1_20:1)	127017.1431	71208.72833	93563.96942	82282.78512	80767.03845	47410.40937	90015.4395	49085.59616	46564.8511	56468.40623	98373.71278	67508.18617
PS(4:0_18:0)	1754.579018	4365.095839	4989.182206	2580.8823	29478.433	52149.15241	6734.74379	45821.96368	42965.13488	53636.43466	201.7749469	1572.99904
PE(18:2_22:6)	65043.18658	28944.43644	43814.63343	34928.0655	34588.5998	0	36058.62784	2925.314704	4062.274522	2109.677782	13638.91752	37547.10895
PS(18:0_21:3)	6055.144513	19760.66262	11273.81236	7813.225355	38716.39338	72671.17989	24462.18434	70881.13497	61906.86232	56036.9628	1637.432776	7170.92214
FA(23:0)	47532.82706	50900.69961	54321.17032	50106.3385	62311.86706	56153.96915	55818.60281	53591.9263	58996.09617	60242.06067	99797.09939	54780.0031
PE(14:0_16:0)	12880.29284	24646.71307	24025.30818	11213.31268	18887.24364	34519.11032	25530.01189	22725.82199	33530.94039	18193.34901	12487.15866	13060.84614
PS(17:1_18:1)	23736.82834	56194.50967	41845.50589	20816.80796	133928.4446	353797.8007	101921.6699	250037.747	247513.0754	223917.0766	7701.157063	25572.78569
FA(26:0)	64467.02066	70295.53504	81466.87428	79410.69048	83479.12547	71809.97109	82437.25888	69904.01448	88828.04537	113493.5555	121156.9881	86404.43366
PE(O-16:1_20:4)	1461975.532	67182.5195	1685534.322	1797819.044	1223903.09	943576.4826	1760612.686	1236776.866	1037592.207	648038.2778	1491618.221	1623946.348
PS(18:0_18:0)	162947.7595	528178.4619	371202.8374	256068.0615	544010.7769	296986.6993	354972.0281	222725.1491	494403.3665	751732.4191	170250.5675	280180.4971
PE(17:0_18:2)	23128.47672	35100.49699	22328.29072	29641.74844	19426.2282	22033.92944	37589.02	20813.82399	17855.10503	18813.08011	25264.16492	29585.81985
PS(O-18:1_22:4)	39773.95395	41827.19153	31496.80817	85428.43924	25915.34038	12379.1202	32439.60965	17460.50803	12343.46304	12726.15242	27186.34781	22297.40859
PE(O-18:1_18:1)	887365.3968	954311.1326	916341.6382	977307.0538	691251.7995	768474.6969	958398.3668	769661.9866	658596.9816	621508.6691	1100754.222	738624.1755
PS(22:0_20:3)	658312.589	572170.1419	754395.085	870112.7031	508560.2877	522406.4673	692101.2081	724664.2244	814232.7599	658531.9417	1529476.788	1051622.281
PE(O-24:2_18:2)	46981.88211	55871.21054	47256.00848	49971.5987	29881.06054	4977.078896	37915.19491	20466.1714	27399.61685	14328.3543	41272.26799	39849.30648
PG(16:0_18:1)	11409.75195	16255.06192	18258.54017	8099.70945	15886.01661	7314.955161	8461.158929	14410.1538	14689.79051	22627.35481	15037.594	13533.09368
PE(O-24:2_20:4)	54344.62998	67486.36768	63748.6388	83421.35254	39702.20329	2714.968286	34575.79741	24354.45803	27808.69463	25910.73511	71331.61537	51904.71017
FA(15:0)	8641.155198	138107.3821	9726.788088	166685.1775	5998.380443	5095.136078	168026.8386	211373.1704	209942.5853	210317.3882	169622.2616	237198.0891
PG(18:0_18:1)	22178.64931	35945.60653	36211.11329	11282.24302	33328.47569	34426.99383	30853.15807	31399.2575	25371.32642	38620.58835	16396.27053	24088.53388
PE(16:0_16:0)	55809.08438	90930.68074	84722.79897	52028.00949	68042.22526	114722.9548	73962.61364	67094.83357	81345.90418	74767.77628	83083.85372	53220.94464
PG(16:0_15:2)	5577.043902	13047.55114	18350.15325	7025.4016	67512.897	124837.7722	30101.90472	98888.91177	87274.27781	127691.9086	761.2814582	5509.401348
PE(O-18:2_20:4)	2348682.945	1857913.595	2422808.505	2050822.404	1547567.414	438156.7441	1668756.878	613695.2158	674639.6072	507910.0867	2123380.982	1875704.219
PG(18:0_15:2)	2772.373129	8148.68227	7329.403432	2396.137136	31475.84852	58851.10148	14164.08062	43257.89117	41251.2038	53886.03503	272.9231456	3191.313283
FA(14:1)	8656.074451	27086.10983	32449.67211	11831.54937	12324.23993	15630.0447	37526.6727	48568.04664	13559.27105	15197.24956	121633.0075	40861.62859
PG(18:1_15:2)	2028.721486	6607.342311	5068.840144	2232.163769	19957.2339	43093.84751	11724.41527	29515.76706	27727.6871	31650.16744	220.6130251	1464.511216
PE(O-17:1_22:5)	77279.89912	75684.75804	75653.13985	73400.27844	62348.66947	15918.46869	64164.92731	23956.06555	21488.6331	15526.77993	73062.68247	84471.91996
PI(16:0_20:4)	120181.0163	278323.3885	206803.3944	122169.4793	104137.1209	49526.08063	174339.4213	80680.74844	92933.16925	95125.01071	263140.0758	230384.7121
PE(O-22:3_20:4)	115402.4628	63612.7352	125724.8373	85633.84939	69379.36103	8246.70716	52114.64936	25752.46177	19280.14124	17715.1822	85992.83575	58309.16696
FA(19:1)	11113.53059	28094.01466	22959.54631	16689.80339	17918.77031	28459.01518	26018.8144	39721.82221	18193.91612	23553.37472	74009.62896	41758.95946
PE(O-20:1_22:4)	83269.67483	120936.4734	126648.0033	157248.2707	72065.99777	18206.7654	69286.11988	54867.181	50307.51138	32901.12478	115545.7679	123914.4745
PI(18:0_18:2)	205965.8214	240065.9454	280714.5765	152556.3084	180791.553	152882.5329	275678.2688	198823.3886	137808.5247	172262.4878	388632.9575	286762.2463
PI(18:1_20:4)	105428.7995	159572.9295	109521.6933	93579.71279	77114.97227	24183.53477	106001.5561	82731.4126	67809.16298	48821.51007	171803.378	152059.9749
PE(O-24:2_18:1)	37024.73354	30108.22369	32231.89198	33571.18484	28760.32166	3084.614537	24959.35986	22479.10467	28002.80838	19053.40639	40808.23791	17336.58221
FA(16:2)	5054.852339	10799.14981	16406.96383	6881.614807	6638.841184	5205.704731	9620.512758	9052.314959	6092.943422	8588.669271	25317.55731	9865.987035
PI(18:0_20:3)	217241.5799	207786.2823	252066.8767	158665.5598	196786.5495	75040.14783	279673.295	121948.9224	117672.9099	127741.2238	215841.192	206088.1144
PE(25:1)	5625.430022	11221.36564	10792.63261	7687.734287	25238.68794	51740.79134	15502.1594	41748.78735	39505.72906	40706.66674	1047.306803	6042.479572
PI(18:0_22:6)	36619.21358	27761.79078	37818.50396	19950.09103	23952.80328	6572.200277	23262.38282	20450.98398	11812.72971	15507.854	34855.42831	28365.2961
PI(18:0_22:4)	41424.79369	72199.35903	45735.53782	53438.43312	37296.97693	17413.9671	44526.94002	41416.57084	41669.71336	31415.21931	67977.45174	55080.22388
FA(16:0)	7136600.54	8552435.885	16015930.56	13242793.92	13088147.63	8426279.538	12035641.78	10212104.17	11460740.57	12613113.03	13066867.58	10953785.78
PE(18:0)	1011.904674	1902.195834	3320.022186	743.7993214	12019.00701	28642.91061	6191.694688	27727.57475	19253.00846	24700.96465	653.3063649	1850.178908
PI(16:0_18:2)	202248.4505	209434.6782	251787.1876	148143.1569	134008.2253	59019.05002	212767.7904	78641.37478	69459.75281	90886.37084	217553.0867	197962.5348
PI(16:1_18:1)	23728.963	38458.59216	15665.19029	11138.74932	24730.6086	17449.72725	35945.38927	18985.33527	19714.6392	18694.24345	32392.01285	29209.25997
PE(23:1)	7244.782825	11420.51256	15801.86119	11936.88028	29166.33819	48611.94207	19427.42608	43288.08742	36351.69143	48675.01161	1609.57006	6728.412124
PI(17:0_20:4)	9899.788452	24449.2693	14165.8116	12037.85567	11760.05569	4955.366031	14929.17993	10457.03626	10688.81447	10747.60711	20592.51998	18377.78124
PE(O-18:2_22:6)	602339.8554	229860.0378	486274.8533	265252.8324	386676.4369	32787.13592	218047.5144	49268.92299	40856.76783	32061.13185	295835.6655	269093.6214
FA(25:0)	40976.51919	50962.40435	53281.63696	55107.06382	59327.08491	57883.23636	48222.13024	50544.16862	47388.27942	54671.47245	58103.61799	48332.99705
PI(18:0_20:4)	1278143.798	1725632.449	1349304.467	1167990.402	969549.4551	573887.0939	1369388.322	1476753.115	1307367.228	987995.1918	2094785.376	1708190.309
PE(O-18:1_22:3)	201288.7284	230840.2442	283269.841	350128.4041	172706.2211	153604.9292	431022.4856	74076.05899	145793.2672	68534.89954	259364.5467	303869.0226
PE(22:2_18:2)	8160.422722	25905.52053	11998.16987	10965.27186	26728.82597	76200.96527	33017.08372	56116.75028	53141.11502	50288.51801	6820.033037	11035.68266
PE(18:0_22:4)	294571.2052	295775.1025	317294.8919	325216.0676	266195.195	97048.37331	264202.284	138914.9871	167880.5856	128229.5782	229298.5228	283424.7017
PI(18:0_22:5)	48332.29324	54627.97527	54640.46643	49447.34207	33723.61134	13335.47477	39175.39367	26403.90847	25998.36606	22263.60908	69138.90737	49117.96574
PI(16:0_16:1)	64579.40494	49118.18084	84552.00392	46576.6614	39429.3724	8227.102961	52409.83282	15542.16957	11676.16826	24421.33306	45749.14115	45872.43685
PE(O-15:1_20:4)	9527.052721	55912.5257	19387.88521	73707.59191	8846.709277	52485.24755	101076.0655	51785.57933	35682.02437	15134.53258	28801.09799	89156.41671
GD3(d34:1)-2H	27924.96024	25065.36409	17958.94543	18204.86904	16643.17004	17710.84421	19751.14642	23166.19356	16208.90211	12326.77871	28050.26379	23844.01876
PE(18:0_20:3)	176408.7295	117592.8305	167269.8319	221685.7843	155594.8481	37460.1912	186769.1735	37081.25851	96650.70817	67035.98478	138506.481	122834.0957
GM3(d34:1)	61946.7406	62501.31203	58264.39827	60685.11687	50901.13746	33042.65166	54844.55296	37829.17796	32895.49608	47437.80892	65406.18756	47958.08233
FA(28:0)	12392.068	12642.06026	13928.78301	12403.15844	16417.73508	16913.69136	18824.58577	11827.91881	13316.57843	16062.6811	14897.84529	16134.22759
PE(O-18:1_22:5)	1988403.77	1370716.64	2022683.958	1984097.822	1397258.289	332165.4076	1447394.422	421274.2089	570869.4211	313166.6666	1720427.473	1739924.295
LPA(18:0)	4721.83333	11336.09804	11008.8022	5709.171723	28742.27549	60319.64139	26762.99887	87423.53061	42431.56606	57803.60999	4960.893008	6896.407297
PA(16:0_20:4)	79523.03147	128554.3889	153289.28	16154.59848	65747.65907	38033.18397	122287.8055	32066.93693	40268.11115	42724.25393	152914.2741	95201.29981
ST(d34:1)	20517.49067	22434.17802	18839.60092	18611.64029	14713.65586	18250.70934	25134.90051	21070.5004	14411.32044	16066.36229	20178.68309	28841.41285
FA(24:2)	5622.1958	8870.843921	7505.097813	7262.040177	6206.622236	4326.08388	5159.827166	5511.819601	4978.186391	5254.967229	12898.38059	6553.971977
PIP(18:0_20:4)	31022.54226	15816.12478	36367.8489	31787.1077	17530.2905	3096.366295	27233.31973	6619.888721	10011.74479	4517.021438	45648.89167	32874.72001
PE(O-18:1_16:0)	56205.40216	52043.84468	62238.63936	61710.36857	43313.64999	84412.19709	114711.722	73561.64543	55091.54076	29363.84464	52865.41564	79937.55009
GM1(d42:1)-2H	67617.95365	123362.7103	61556.71434	106049.7853	82381.19429	116516.9471	67754.98744	91923.19594	90478.72961	154117.2595	51424.78513	58624.1736
PE(O-22:1_18:1)	38557.44621	32898.11596	41192.51242	38620.73821	31509.21532	17766.20309	55208.04253	21886.98979	34253.23363	23883.70157	35577.16483	25588.78993
CL(O-69:12)	38319.97139	43640.28135	47124.84209	43882.72755	44491.6131	64019.39773	47895.32544	31371.72445	49064.66684	47175.92834	33507.31316	39014.9929
FA(27:0)	20889.63194	16822.56767	22106.07722	18327.26848	22236.15201	24120.19252	21052.14311	19465.99937	23490.8659	21427.08458	26882.43466	27439.49075
FA(30:0)	6599.005667	9683.998515	10507.78508	9178.720501	11178.86917	9815.59712	7041.317087	7962.835327	9334.556759	8418.801804	8631.927204	8303.121125
LPE(20:4)	43813.99975	49133.53716	60254.53457	49023.81786	55571.08365	85474.26628	65513.97352	93687.22278	65673.48603	77261.49323	59111.45116	58565.25323
PA(16:0_20:3)	79771.73109	96092.83247	118183.3999	144797.1656	72078.11618	59455.98966	134228.1598	41099.61457	49056.77379	52606.08013	107747.6014	83203.69183
FA(16:1)	168344.5689	722587.9796	753938.9872	285624.1203	281302.341	219104.8255	464524.5245	529768.2915	263447.7627	384477.9754	1587461.231	483500.6706
PA(18:0_18:2)	126613.0286	195449.7771	167663.1185	231165.3815	141531.9045	140638.4907	217817.096	100003.4715	98118.28694	137516.1359	158669.5678	160016.903
LPE(22:6)	40633.25422	30933.44146	54920.80074	20365.82401	49639.21637	53947.93384	42736.51092	53759.88889	38509.44482	47744.03416	62675.75922	36343.59101
PA(16:0_22:6)	33896.58257	28686.27682	36783.68148	49622.1093	21205.73533	3804.5553	25415.93006	4033.616316	5119.937434	3377.582016	26932.32729	21311.85586
LPE(22:5)	24214.36217	20242.64938	40506.40501	18562.62776	37564.85932	43649.1722	31648.44921	45075.32005	51563.476	49431.06494	23870.72305	23110.35783
PA(18:1_20:4)	41610.54726	43015.77761	55491.92504	100238.8452	31755.22072	8012.629961	38721.48132	9012.280636	13910.96568	10965.24753	53395.49685	36684.43343
LPE(22:4)	24677.94177	51544.23218	53764.27461	35905.69548	75349.53223	162573.418	71904.52127	155563.2145	127046.9591	134984.183	34611.89088	40526.85916
PA(16:0_16:0)	25892.90344	39754.87586	46429.62713	32256.88857	37164.4205	46236.25624	37126.16725	36997.68231	37627.24976	50276.54202	35655.88064	24027.10505
SPHP(d18:0)	103876.351	94119.62986	92295.36795	93965.63704	111669.5161	56566.70479	83457.87822	71977.79399	73965.25387	112924.8675	53853.84937	91135.51658
PA(16:0_20:5)	12927.02379	7210.263288	21772.34411	18032.5722	7272.141725	847.4434482	6728.858297	1183.736772	2008.404515	1517.375963	9456.986859	7853.433017
LPE(18:0)	186688.5199	382627.3656	256715.4185	20583.89654	340248.0007	398361.0409	465824.6159	648794.8943	529361.3471	493557.1621	347204.1674	323923.8718
PA(18:0_18:1)	99765.59947	167595.1361	93554.42822	148170.7366	146770.319	272894.6555	137336.0862	143154.2763	146029.1109	195753.7068	91582.03975	87163.85169
LPE(O-18:1)	108279.4036	240969.3777	206957.1791	154075.6509	241158.9339	496580.0099	375696.8462	603486.4901	365687.727	353386.051	186859.9843	186646.1582
FA(17:1)	18109.70444	70419.85885	62047.16822	33256.79236	43690.9825	53675.97896	59426.20072	81051.4469	46049.82826	65076.12887	143660.848	64748.35139
LPE(20:3)	13753.81018	13188.37737	24810.711	12135.04446	19375.57347	19538.07396	34408.2832	18647.10948	18471.74195	24977.31021	19604.90308	13257.7196
PA(16:0_16:1)	7786.807897	13257.6709	20234.83398	14300.1855	12451.44724	4704.116932	14190.09486	6830.212714	6981.410469	16556.65852	7214.045717	8359.678761
LPE(16:1)	4372.664094	10418.20883	12146.94365	5710.319313	20106.76071	35872.17778	17784.64937	42224.88399	27143.84369	38676.58281	5258.726141	7413.380335
PA(20:1_18:2)	35511.73216	34736.65157	43203.43604	39589.07837	33043.99207	19755.24247	37391.25218	11221.37697	15136.37194	24452.56611	17698.69269	7133.243092
PA(O-18:1_20:4)	54467.6653	69468.10812	60190.1958	74310.46631	42719.21929	29317.0724	52957.19202	23842.70891	28321.34904	25889.36055	44217.67954	43714.24456
LPE(O-17:1)	7212.504545	18321.75709	8072.380101	11560.2506	19387.59791	33213.79116	17715.84237	46127.01746	24235.01176	13312.65829	9388.867165	14027.98681
FA(14:0)	233469.6721	278380.4023	549924.5737	229307.4231	230999.5673	297335.6784	340606.9382	486497.3675	243653.5463	241956.0562	546408.6592	487992.3152
FA(17:0)	109402.3184	195792.2957	183350.2604	180297.1553	257867.7926	292819.4276	242698.4422	328430.0893	253206.7725	310012.3508	273662.0757	221611.1099
LPE(16:0)	4129.8625	10846.64065	9286.910231	3522.663091	21908.34873	40293.38487	20442.25099	52454.26026	30991.59827	28787.43803	3338.934055	4319.416615
LPS(18:0)	151833.2293	335367.6451	330212.0817	154558.3104	776315.0823	131262.7082	939817.0628	2097136.79	1303768.784	1354646.099	154948.7203	212771.0376
FA(18:3)	165915.0427	196862.0758	438856.6115	146477.6736	131906.5493	89843.70601	218342.1228	152370.2534	47130.05022	88089.54134	679444.4127	598705.8282
LPE(14:0)	2234.649599	3132.144128	3547.370309	1668.676494	7048.7199	9451.426677	7009.693417	13819.50655	10085.85298	11676.18982	1384.698991	2579.975992
LPS(20:4)	13745.85405	15064.78132	23998.25574	12050.2079	13339.35778	6382.595076	19297.93659	10003.0522	8195.80697	7082.992886	22525.85104	19671.39418
LPE(15:0)	1252.872266	2758.324472	1984.753594	1507.463935	4999.422501	9401.22928	5904.831381	12713.02472	7798.038918	8398.75007	1180.116999	2328.539915
LPS(18:1)	16594.192	25338.95748	25682.20551	10322.81971	9589.115531	39480.903	2780.053324	73604.89429	32021.52633	35975.70448	23547.98952	10172.48673
LPE(20:1)	5720.562158	9493.825501	8945.893697	6676.849677	11913.82141	16181.97759	14625.65666	17745.65934	12020.2751	15104.66333	7791.794441	6937.418337
LPS(16:0)	2793.504728	6371.241629	7321.950109	3021.500775	12563.32622	28482.53954	16375.23903	51733.41591	20262.53941	21512.60558	2678.375927	3303.305878
LPI(18:0)	17784.70044	45811.93043	31339.78398	29680.53098	59817.18282	120550.8757	99158.79253	156960.9811	92544.25498	117272.365	40967.9768	43867.13705
PE(16:0_16:1)	197460.7309	467812.1461	438757.9972	327248.4974	358380.1658	323489.9565	334325.24	282354.1411	318226.2798	559710.8741	221779.819	224786.4972
FA(18:2)	2162389.504	4171874.296	4714133.841	2351952.036	1763032.604	1993209.473	3976148.862	2743067.853	1328269.732	1356310.387	10432368.96	7245976.268
LPI(16:0)	2537.31748	11780.39065	7309.317898	3989.367134	17789.02132	23756.42639	20913.74122	35113.01959	22192.49364	32077.12076	3973.234346	6020.906776
PE(O-16:1_18:2)	88758.7519	162636.5736	143531.0301	110773.0088	95827.47714	116930.5513	192340.6857	127156.4933	111172.4882	102706.9043	100138.9451	149332.9071
PE(14:0_20:4)	17518.36713	13768.45279	14783.40796	15678.20969	10990.21204	1762.142283	14425.08762	2342.12251	396.682556	1527.868685	11045.27129	13809.71679
LPI(20:4)	4239.657882	8923.71824	7988.540099	5033.063048	9637.558682	7132.745223	8230.59897	11889.04472	10600.25336	12425.90245	19630.91513	13335.65114
PE(16:0_18:2)	1403412.921	2409007.533	1788942.775	2678157.087	1353049.368	2272682.363	2476532.741	1537688.229	2392183.142	1953856.381	2308180.152	2012100.169
PS(16:0_16:0)	30944.26151	13771.99605	22424.83718	20143.11157	23131.14767	10501.82385	4132.259838	13378.11571	13072.56675	14228.31352	9856.13736	13810.16716
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Class	m/z	rt
LPA(16:0)	LPA	409.2360665	1.984873056
PS(16:0_18:2)	PS	758.4977605	2.96314866
FA(18:1)	FA	281.2486035	2.495011582
PE(16:0_18:1)	PE	716.5235805	3.296174681
PS(16:0_18:1)	PS	760.5134105	3.03928886
PE(O-16:1_20:5)	PE	720.4973655	3.19270227
PS(16:0_18:0)	PS	762.5290605	3.092990101
PE(O-18:2_18:1)	PE	726.5443155	3.365053127
PS(17:0_18:1)	PS	774.5290605	2.854240759
PS(16:0_20:4)	PS	782.4977605	2.942786601
PE(16:0_20:5)	PE	736.4922805	3.141222477
PS(18:0_18:2)	PS	786.5290605	3.066820792
PE(O-17:1_20:4)	PE	736.5286655	3.312566713
FA(18:0)	FA	283.2642535	2.679369979
PE(18:2_18:2)	PE	738.5079305	3.146288616
PE(16:0_20:4)	PE	738.5079305	3.202087567
PS(18:0_18:1)	PS	788.5447105	3.146049981
PE(18:1_18:2)	PE	740.5235805	3.230113019
PS(18:0_19:1)	PS	802.5603605	3.136491302
PS(18:2_20:4)	PS	806.4977605	2.908837009
PE(18:0_18:2)	PE	742.5392305	3.186057639
PE(18:1_18:1)	PE	742.5392305	3.308269665
FA(19:0)	FA	297.2799035	2.784105604
PS(18:1_20:4)	PS	808.5134105	2.992164453
PE(18:0_18:1)	PE	744.5548805	3.386041888
FA(20:5)	FA	301.2173035	2.084086595
LPA(18:1)	LPA	435.2517165	2.043478227
PS(18:0_20:4)	PS	810.5290605	3.065832299
PE(O-18:3_20:4)	PE	746.5130155	3.22577722
PS(18:0_20:3)	PS	812.5447105	3.100951618
PE(O-16:1_22:4)	PE	750.5443155	3.366221119
PS(O-18:1_22:5)	PS	820.5497955	3.110179124
LPE(O-16:1)	LPE	436.2833505	2.295759154
PE(17:0_20:4)	PE	752.5235805	3.257288244
PS(18:0_21:4)	PS	824.5447105	2.745608499
PE(O-18:1_20:2)	PE	754.5756155	3.445676255
FA(20:4)	FA	303.2329535	2.261758656
LPE(O-18:2)	LPE	462.2990005	2.347758797
PS(O-18:0_22:4)	PS	824.5810955	3.228145493
PE(O-17:1_22:6)	PE	760.5286655	3.296379321
PS(16:0_24:7)	PS	832.5134105	2.838311298
PS(20:3_20:4)	PS	832.5134105	3.052301132
PE(18:1_20:4)	PE	764.5235805	3.221459117
PA(16:3_2:0)	PA	445.1996815	1.474924725
PE(O-17:1_22:4)	PE	764.5599655	3.39247262
PS(18:0_22:6)	PS	834.5290605	3.039256546
PE(O-18:3_22:6)	PE	770.5130155	3.17965247
PS(18:0_22:5)	PS	836.5447105	3.082416404
FA(20:3)	FA	305.2486035	2.406179739
PE(18:0_20:1)	PE	772.5861805	3.453171965
PS(24:3_16:0)	PS	840.5760105	3.190587365
PE(O-18:2_22:5)	PE	774.5443155	3.297812384
PS(18:0_23:5)	PS	850.5603605	3.108818851
LPE(18:2)	LPE	476.2782655	2.007322429
FA(20:2)	FA	307.2642535	2.550492536
PE(O-18:1_22:4)	PE	778.5756155	3.423934535
FA(20:1)	FA	309.2799035	2.713143727
PS(20:4_22:6)	PS	854.4977605	2.844304659
PE(O-18:1_22:2)	PE	782.6069155	3.514804113
FA(20:0)	FA	311.2955535	2.788803087
PS(24:0_18:1)	PS	872.6386105	3.368476403
PE(18:1_22:6)	PE	788.5235805	3.197675568
SPHP(d18:1)	SPHP	378.2414855	1.803312224
PA(16:0_18:2)	PA	671.4657315	2.991418342
PS(24:0_20:4)	PS	894.6229605	3.310792046
PS(17:1_16:0)	PS	746.4977605	2.699119395
FA(22:6)	FA	327.2329535	2.207303535
PE(18:1_22:5)	PE	790.5392305	3.278341029
PS(18:1_18:2)	PS	784.5134105	2.975528847
PE(18:0_22:5)	PE	792.5548805	3.321319631
FA(22:5)	FA	329.2486035	2.341001028
PS(17:0_20:4)	PS	796.5134105	2.990758852
PE(O-22:2_20:4)	PE	804.5912655	3.449901085
PE(O-24:3_20:4)	PE	830.6069155	3.455068843
PA(16:0_18:0)	PA	675.4970315	3.181758729
FA(22:4)	FA	331.2642535	2.500794857
PS(O-38:4)	PS	796.5497955	3.116534716
PE(O-16:1_18:1)	PE	700.5286655	3.345836414
FA(22:1)	FA	337.3112035	2.920035598
PS(20:4_20:4)	PS	830.4977605	2.865605222
PE(15:0_18:1)	PE	702.5079305	3.231713128
PE(16:0_18:3)	PE	712.4922805	3.177159324
PS(18:0_22:4)	PS	838.5603605	3.137388514
PE(O-17:1_18:1)	PE	714.5443155	3.377854689
PS(22:0_20:4)	PS	866.5916605	3.193682707
LPE(18:1)	LPE	478.2939155	1.698281393
PE(O-16:1_20:3)	PE	724.5286655	3.296890119
PS(18:0_20:2)	PS	814.5603605	3.121004763
PE(17:1_20:4)	PE	750.5079305	3.179389642
PS(18:0_23:4)	PS	852.5760105	3.185606307
FA(24:0)	FA	367.3581535	3.21888006
PE(16:0_22:6)	PE	762.5079305	3.182232253
PS(6:0_18:0)	PS	622.3725605	2.509604787
FA(22:0)	FA	369.3010335	2.582648695
PE(18:0_20:4)	PE	766.5392305	3.184703176
PS(P-4:0_16:0)	PS	550.3150455	2.217054348
PE(18:1_20:1)	PE	770.5705305	3.391751521
PS(4:0_18:0)	PS	594.3412605	2.364651138
PE(18:2_22:6)	PE	786.5079305	3.13393055
PS(18:0_21:3)	PS	826.5603605	2.861145439
FA(23:0)	FA	383.3166835	2.6485122
PE(14:0_16:0)	PE	662.4766305	3.171736185
PS(17:1_18:1)	PS	772.5134105	2.709287891
FA(26:0)	FA	395.3894535	3.343812052
PE(O-16:1_20:4)	PE	722.5130155	3.263505961
PS(18:0_18:0)	PS	790.5603605	3.152001348
PE(17:0_18:2)	PE	728.5235805	3.270341021
PS(O-18:1_22:4)	PS	822.5654455	3.182352828
PE(O-18:1_18:1)	PE	728.5599655	3.419914395
PS(22:0_20:3)	PS	868.6073105	3.280094852
PE(O-24:2_18:2)	PE	808.6225655	3.51787605
PG(16:0_18:1)	PG	747.5181615	3.047895453
PE(O-24:2_20:4)	PE	832.6225655	3.518088996
FA(15:0)	FA	241.2173035	2.272869
PG(18:0_18:1)	PG	775.5494615	3.16581389
PE(16:0_16:0)	PE	690.5079305	3.281542067
PG(16:0_15:2)	PG	703.4555615	2.509734955
PE(O-18:2_20:4)	PE	748.5286655	3.26944225
PG(18:0_15:2)	PG	731.4868615	2.65794977
FA(14:1)	FA	225.1860035	1.793458601
PG(18:1_15:2)	PG	729.4712115	2.541369431
PE(O-17:1_22:5)	PE	762.5443155	3.32427406
PI(16:0_20:4)	PI	857.5185565	2.935344398
PE(O-22:3_20:4)	PE	802.5756155	3.392615783
FA(19:1)	FA	295.2642535	2.620289225
PE(O-20:1_22:4)	PE	806.6069155	3.48570852
PI(18:0_18:2)	PI	861.5498565	3.054787969
PI(18:1_20:4)	PI	883.5342065	2.961714617
PE(O-24:2_18:1)	PE	810.6382155	3.567331162
FA(16:2)	FA	251.2016535	1.967214692
PI(18:0_20:3)	PI	887.5655065	3.072806077
PE(25:1)	PE	590.3827305	2.591301122
PI(18:0_22:6)	PI	909.5498565	3.032109355
PI(18:0_22:4)	PI	913.5811565	3.117709998
FA(16:0)	FA	269.2122185	1.831117616
PE(18:0)	PE	494.2888305	1.533256037
PI(16:0_18:2)	PI	833.5185565	2.942613949
PI(16:1_18:1)	PI	833.5185565	3.05311032
PE(23:1)	PE	562.3514305	2.385241243
PI(17:0_20:4)	PI	871.5342065	2.988535676
PE(O-18:2_22:6)	PE	772.5286655	3.260638841
FA(25:0)	FA	381.3738035	3.270539074
PI(18:0_20:4)	PI	885.5498565	3.038625591
PE(O-18:1_22:3)	PE	780.5912655	3.435341256
PE(22:2_18:2)	PE	794.5705305	3.189147243
PE(18:0_22:4)	PE	794.5705305	3.374222033
PI(18:0_22:5)	PI	911.5655065	3.049921278
PI(16:0_16:1)	PI	807.5029065	2.908706523
PE(O-15:1_20:4)	PE	708.4973655	3.188427392
GD3(d34:1)-2H	GD3	720.8970145	2.669582966
PE(18:0_20:3)	PE	768.5548805	3.333632704
GM3(d34:1)	GM3	1151.705887	2.874319257
FA(28:0)	FA	453.3949335	3.102578738
PE(O-18:1_22:5)	PE	776.5599655	3.357502086
LPA(18:0)	LPA	437.2673665	2.168356629
PA(16:0_20:4)	PA	695.4657315	3.018191955
ST(d34:1)	ST	778.5144595	2.904856381
FA(24:2)	FA	363.3268535	2.954008833
PIP(18:0_20:4)	PIP	965.5161895	2.873923779
PE(O-18:1_16:0)	PE	702.5443155	3.433455347
GM1(d42:1)-2H	GM1	813.9780045	3.239422726
PE(O-22:1_18:1)	PE	784.6225655	3.554889966
CL(O-69:12)	CL	1383.87614	3.372229301
FA(27:0)	FA	439.3792835	2.975263644
FA(30:0)	FA	481.4262335	3.243181132
LPE(20:4)	LPE	500.2782655	1.995769577
PA(16:0_20:3)	PA	697.4813815	3.058934332
FA(16:1)	FA	253.2173035	2.191069144
PA(18:0_18:2)	PA	699.4970315	3.14595628
LPE(22:6)	LPE	524.2782655	2.029886346
PA(16:0_22:6)	PA	719.4657315	3.008686881
LPE(22:5)	LPE	526.2939155	2.110584332
PA(18:1_20:4)	PA	721.4813815	3.035309086
LPE(22:4)	LPE	528.3095655	2.24380548
PA(16:0_16:0)	PA	647.4657315	3.084426579
SPHP(d18:0)	SPHP	380.2571355	1.908456305
PA(16:0_20:5)	PA	693.4500815	2.944546123
LPE(18:0)	LPE	480.3095655	2.425986811
PA(18:0_18:1)	PA	701.5126815	3.206973926
LPE(O-18:1)	LPE	464.3146505	2.539738476
FA(17:1)	FA	267.2329535	2.346574623
LPE(20:3)	LPE	502.2939155	2.166969288
PA(16:0_16:1)	PA	645.4500815	2.997623494
LPE(16:1)	LPE	450.2626155	1.953887573
PA(20:1_18:2)	PA	725.5126815	3.16715042
PA(O-18:1_20:4)	PA	707.5021165	3.202549787
LPE(O-17:1)	LPE	450.2990005	2.411332262
FA(14:0)	FA	227.2016535	2.091156996
FA(17:0)	FA	269.2486035	2.555853876
LPE(16:0)	LPE	452.2782655	1.905699997
LPS(18:0)	LPS	524.2993955	2.139632311
FA(18:3)	FA	277.2173035	2.110996275
LPE(14:0)	LPE	424.2469655	1.869587226
LPS(20:4)	LPS	544.2680955	1.707788389
LPE(15:0)	LPE	438.2626155	2.035164642
LPS(18:1)	LPS	522.2837455	1.968796478
LPE(20:1)	LPE	506.3252155	2.465896461
LPS(16:0)	LPS	496.2680955	1.897593852
LPI(18:0)	LPI	599.3201915	2.163575676
PE(16:0_16:1)	PE	688.4922805	3.183683743
FA(18:2)	FA	279.2329535	2.292380698
LPI(16:0)	LPI	571.2888915	1.891013332
PE(O-16:1_18:2)	PE	698.5130155	3.284145329
PE(14:0_20:4)	PE	710.4766305	3.089993029
LPI(20:4)	LPI	619.2888915	1.765353074
PE(16:0_18:2)	PE	714.5079305	3.215471982
PS(16:0_16:0)	PS	734.4977605	2.995343102
METABOLITES_END
#END