#METABOLOMICS WORKBENCH Xiaodong_20200925_222005_mwtab.txt DATATRACK_ID:2181 STUDY_ID:ST001493 ANALYSIS_ID:AN002475 PROJECT_ID:PR001011
VERSION             	1
CREATED_ON             	September 29, 2020, 1:09 pm
#PROJECT
PR:PROJECT_TITLE                 	Dynamic binning
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Using dynamic binning theory to improve the peak detection in LC-MS based
PR:PROJECT_SUMMARY               	lipidomics
PR:INSTITUTE                     	University of Groningen, Netherlands
PR:DEPARTMENT                    	Department of Analytical Biochemistry
PR:LAST_NAME                     	Horvatovich
PR:FIRST_NAME                    	Péter
PR:ADDRESS                       	Antonius Deusinglaan 1, 9713 AV Groningen, The Netherlands.
PR:EMAIL                         	p.l.horvatovich@rug.nl
PR:PHONE                         	+31 (0)50 363 3341
PR:FUNDING_SOURCE                	China Scholarship Council grant No. 201708500094. This research was part of the
PR:FUNDING_SOURCE                	Netherlands X-omics Initiative and partially funded by NWO, project 184.034.019.
PR:PUBLICATIONS                  	Under review
#STUDY
ST:STUDY_TITLE                   	Dynamic binning peak detection and assessment of various lipidomics liquid
ST:STUDY_TITLE                   	chromatography-mass spectrometry pre-processing platforms
ST:STUDY_SUMMARY                 	Liquid chromatography-mass spectrometry (LC-MS) based lipidomics generate a
ST:STUDY_SUMMARY                 	large dataset, which requires high-performance data pre-processing tools for
ST:STUDY_SUMMARY                 	their interpretation such as XCMS, mzMine and Progenesis. These pre-processing
ST:STUDY_SUMMARY                 	tools rely heavily on accurate peak detection, which depends on setting the peak
ST:STUDY_SUMMARY                 	detection mass tolerance (PDMT) properly. The PDMT is usually set with a fixed
ST:STUDY_SUMMARY                 	value in either ppm or Da units. However, this fixed value may result in
ST:STUDY_SUMMARY                 	duplicates or missed peak detection. Therefore, we developed the dynamic binning
ST:STUDY_SUMMARY                 	method for accurate peak detection, which takes into account the peak broadening
ST:STUDY_SUMMARY                 	described by well-known physics laws of ion separation and set dynamically the
ST:STUDY_SUMMARY                 	value of PDMT as a function of m/z. Namely, in our method, the PDMT is
ST:STUDY_SUMMARY                 	proportional to for FTICR, to for Orbitrap, to m/z for Q-TOF and is a constant
ST:STUDY_SUMMARY                 	for Quadrupole mass analyzer, respectively. The dynamic binning method was
ST:STUDY_SUMMARY                 	implemented in XCMS. Our further goal was to compare the performance of
ST:STUDY_SUMMARY                 	different lipidomics pre-processing tools to find differential compounds. We
ST:STUDY_SUMMARY                 	have generated set samples with 43 lipids internal standards differentially
ST:STUDY_SUMMARY                 	spiked to aliquots of one human plasma lipid sample using Orbitrap LC-MS/MS. The
ST:STUDY_SUMMARY                 	performance of the various pipelines using aligned parameter sets was quantified
ST:STUDY_SUMMARY                 	by a quality score system which reflects the ability of a pre-processing
ST:STUDY_SUMMARY                 	pipeline to detect differential peaks spiked at various concentration levels.
ST:STUDY_SUMMARY                 	The quality score indicates that the dynamic binning method improves the
ST:STUDY_SUMMARY                 	performance of XCMS (maximum p-value 9.8·10-3 of two-sample Wilcoxon test). The
ST:STUDY_SUMMARY                 	modified XCMS software was further compared with mzMine and Progenesis. The
ST:STUDY_SUMMARY                 	results showed that modified XCMS and Progenesis had a similarly good
ST:STUDY_SUMMARY                 	performance in the aspect of finding differential compounds. In addition,
ST:STUDY_SUMMARY                 	Progenesis shows lower variability as indicated by lower CVs, followed by XCMS
ST:STUDY_SUMMARY                 	and mzMine. The lower variability of Progenesis improve the quantification,
ST:STUDY_SUMMARY                 	however, provide an incorrect quantification abundance order of spiked-in
ST:STUDY_SUMMARY                 	internal standards.
ST:INSTITUTE                     	University of Groningen, Netherlands
ST:LAST_NAME                     	Péter
ST:FIRST_NAME                    	Horvatovich
ST:ADDRESS                       	Antonius Deusinglaan 1, 9713 AV Groningen, The Netherlands
ST:EMAIL                         	p.l.horvatovich@rug.nl
ST:PHONE                         	+31 (0)50 363 3341
ST:NUM_GROUPS                    	6
ST:TOTAL_SUBJECTS                	1
ST:STUDY_COMMENTS                	Different concentrations of lipid standard mixture were added to the plasma
ST:STUDY_COMMENTS                	lipid extract aliquots
ST:PUBLICATIONS                  	Under review
#SUBJECT
SU:SUBJECT_TYPE                  	Human
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           	-	PlasmaIS0_75	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_75.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_68	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_68.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_61	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_61.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_54	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_54.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_47	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_47.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_40	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_40.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_33	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_33.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_25	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_25.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_18	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_18.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS0_11	Treatment:Pure Plasma	RAW_FILE_NAME=PlasmaIS0_11.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_76	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_76.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_69	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_69.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_62	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_62.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_55	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_55.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_48	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_48.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_41	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_41.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_34	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_34.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_26	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_26.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_19	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_19.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-16_12	Treatment:Plasma + IS 1/16	RAW_FILE_NAME=PlasmaIS1-16_12.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_77	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_77.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_70	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_70.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_63	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_63.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_56	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_56.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_49	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_49.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_42	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_42.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_35	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_35.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_27	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_27.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_20	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_20.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-8_13	Treatment:Plasma + IS 1/8	RAW_FILE_NAME=PlasmaIS1-8_13.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_78	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_78.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_71	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_71.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_64	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_64.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_57	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_57.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_50	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_50.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_43	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_43.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_36	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_36.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_28	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_28.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_21	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_21.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-4_14	Treatment:Plasma + IS 1/4	RAW_FILE_NAME=PlasmaIS1-4_14.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_79	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_79.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_72	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_72.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_65	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_65.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_58	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_58.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_51	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_51.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_44	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_44.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_37	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_37.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_29	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_29.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_22	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_22.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1-2_15	Treatment:Plasma + IS 1/2	RAW_FILE_NAME=PlasmaIS1-2_15.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_80	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_80.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_73	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_73.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_66	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_66.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_59	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_59.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_52	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_52.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_45	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_45.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_38	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_38.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_30	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_30.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_23	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_23.mzML
SUBJECT_SAMPLE_FACTORS           	-	PlasmaIS1_16	Treatment:Plasma + IS 1	RAW_FILE_NAME=PlasmaIS1_16.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	LC-MS grade acetonitrile (ACN), methanol (MeOH), isopropanol (IPA) and
CO:COLLECTION_SUMMARY            	chloroform were purchased from Biosolve BV (Valkenswaard, The Netherlands).
CO:COLLECTION_SUMMARY            	Ammonium formate (AmF), formic acid (FA) and tert-Butyl methyl ether (MTBE) were
CO:COLLECTION_SUMMARY            	purchased from Sigma Aldrich (St. Louis, MO). Various lipid standards were
CO:COLLECTION_SUMMARY            	purchased from Avanti Polar Lipids, Inc. (Alabaster, AL). Heparin-anticoagulated
CO:COLLECTION_SUMMARY            	plasma samples were obtained from adult patients at the University Medical
CO:COLLECTION_SUMMARY            	Center Groningen (UMCG) in an anonymous manner and were combined to generate a
CO:COLLECTION_SUMMARY            	standard plasma sample.
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:COLLECTION_METHOD             	Anonymous
CO:COLLECTION_LOCATION           	University Medical Center Groningen (UMCG)
#TREATMENT
TR:TREATMENT_SUMMARY             	60 µl of plasma was mixed with 300 µl of MeOH and sonicate for 10 min.
TR:TREATMENT_SUMMARY             	Subsequently, 1000 µl MTBE was added and the mixture was kept under 25 °C on a
TR:TREATMENT_SUMMARY             	shaker (900 rpm) for 30 min. Phase separation was induced by adding 190 µl
TR:TREATMENT_SUMMARY             	ultrapure water. Then the mixture was centrifuged at 3000 RCF for 10 min and the
TR:TREATMENT_SUMMARY             	850 µl upper phase were transferred to a new tube. The re-extraction was
TR:TREATMENT_SUMMARY             	performed by adding 600 µl MTBE/MeOH/ultrapure water (10:3:2.5, v/v/v) into the
TR:TREATMENT_SUMMARY             	lower phase and 500 µl were collected after centrifugation to combine with the
TR:TREATMENT_SUMMARY             	previous organic phase. The combined lipid extract solution was aliquoted into 6
TR:TREATMENT_SUMMARY             	tubes (190 µl per tube) to generate plasma lipid matrix. Different
TR:TREATMENT_SUMMARY             	concentrations of lipid standard mixture were added to the plasma lipid extract
TR:TREATMENT_SUMMARY             	aliquots and dried in a vacuum centrifuge under 45 °C. The dried lipid extracts
TR:TREATMENT_SUMMARY             	were resuspended with 30 µl chloroform:MeOH:MQ (60:30:4.5, v/v/v) and further
TR:TREATMENT_SUMMARY             	diluted with 90 µl (IPA:ACN:MQ 2:1:1 v/v/v) for LC-MS analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	20 different deuterium-labelled lipid IS and 4 deuterium-labelled lipid IS
SP:SAMPLEPREP_SUMMARY            	premix were selected to cover the major lipid classes and distributed evenly in
SP:SAMPLEPREP_SUMMARY            	mz and retention time range. All lipid standard stock solutions were diluted
SP:SAMPLEPREP_SUMMARY            	with chloroform: MeOH (1:1, v/v) and mixed to generate a lipid IS mixture with
SP:SAMPLEPREP_SUMMARY            	optimized concentrations for each standard to acquire adequate signal intensity.
SP:SAMPLEPREP_SUMMARY            	The lipid IS mixture was used to create a dilution series where concentration
SP:SAMPLEPREP_SUMMARY            	ratios were set to a factor of two starting from concentration 1 up to
SP:SAMPLEPREP_SUMMARY            	concentration 1/16.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS lipid analysis was performed on an Ultimate 3000 High-Performance UPLC.
CH:CHROMATOGRAPHY_SUMMARY        	Chromatography separation was achieved with an Acquity UPLC CSH column [1.7 μm,
CH:CHROMATOGRAPHY_SUMMARY        	100 × 2.1 mm, (Waters Corporation, Milford, MA)] under 55°C with a flow
CH:CHROMATOGRAPHY_SUMMARY        	rate of 0.4 ml/min. Mobile phase A was composed of ultrapure water/acetonitrile
CH:CHROMATOGRAPHY_SUMMARY        	40:60 (v/v), 10 mM ammonium formate and 0.1% formic acid. Mobile phase B
CH:CHROMATOGRAPHY_SUMMARY        	contained ACN/IPA 10:90 (v/v) with 10 mM ammonium formate and 0.1% formic acid.
CH:CHROMATOGRAPHY_SUMMARY        	The LC gradient started with 40% mobile phase B and raised to 43% mobile phase B
CH:CHROMATOGRAPHY_SUMMARY        	in 2 min. The percentage of mobile phase B raised to 50% in the next 0.1 min and
CH:CHROMATOGRAPHY_SUMMARY        	increased to 54% in next 9.9 min. Mobile phase B raised to 70% in 0.1 min and
CH:CHROMATOGRAPHY_SUMMARY        	increased to 99% in 5.9 min and maintained at 99% for 1 min. Then the percentage
CH:CHROMATOGRAPHY_SUMMARY        	of mobile phase B went back to 40% in 0.1 min and the system was equilibrated
CH:CHROMATOGRAPHY_SUMMARY        	for 3.9 min before the next run started.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity CSH C18 (100 x 2.1mm, 1.7um)
CH:FLOW_RATE                     	0.4 ml/min
CH:COLUMN_TEMPERATURE            	under 55°C
CH:SOLVENT_A                     	ultrapure water/acetonitrile 40:60 (v/v), 10 mM ammonium formate and 0.1% formic
CH:SOLVENT_A                     	acid
CH:SOLVENT_B                     	ACN/IPA 10:90 (v/v) with 10 mM ammonium formate and 0.1% formic acid
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DETECTOR_TYPE                 	data-dependent acquisition
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The MS was set for positive mode and data-dependent acquisition. A full MS scan
MS:MS_COMMENTS                   	the range from 250-1750 Da was acquired at resolution 70,000 FWHM at 200 Da.
MS:MS_COMMENTS                   	(AGC target was set to 1·106, maximum injection time was 50 ms, MS1 scan was
MS:MS_COMMENTS                   	followed by up to 8 MS/MS events with a collision energy of 25 eV at resolution
MS:MS_COMMENTS                   	17,500 FWHM at 200 Da. The precursor isolation window was set to 1.5 Da with the
MS:MS_COMMENTS                   	dynamic exclusion time of 6 s. The ionization settings were as follows:
MS:MS_COMMENTS                   	capillary voltage, +3.2 kV; capillary temperature: 320 °C; sheath
MS:MS_COMMENTS                   	gas/auxiliary gas: 60/20.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	PlasmaIS0_11	PlasmaIS0_18	PlasmaIS0_25	PlasmaIS0_33	PlasmaIS0_40	PlasmaIS0_47	PlasmaIS0_54	PlasmaIS0_61	PlasmaIS0_68	PlasmaIS0_75	PlasmaIS1-16_12	PlasmaIS1-16_19	PlasmaIS1-16_26	PlasmaIS1-16_34	PlasmaIS1-16_41	PlasmaIS1-16_55	PlasmaIS1-16_48	PlasmaIS1-16_62	PlasmaIS1-16_69	PlasmaIS1-16_76	PlasmaIS1-8_13	PlasmaIS1-8_20	PlasmaIS1-8_27	PlasmaIS1-8_35	PlasmaIS1-8_42	PlasmaIS1-8_49	PlasmaIS1-8_56	PlasmaIS1-8_63	PlasmaIS1-8_70	PlasmaIS1-8_77	PlasmaIS1-4_14	PlasmaIS1-4_21	PlasmaIS1-4_28	PlasmaIS1-4_36	PlasmaIS1-4_43	PlasmaIS1-4_50	PlasmaIS1-4_57	PlasmaIS1-4_64	PlasmaIS1-4_71	PlasmaIS1-4_78	PlasmaIS1-2_15	PlasmaIS1-2_22	PlasmaIS1-2_29	PlasmaIS1-2_37	PlasmaIS1-2_44	PlasmaIS1-2_58	PlasmaIS1-2_65	PlasmaIS1-2_72	PlasmaIS1-2_51	PlasmaIS1-2_79	PlasmaIS1_16	PlasmaIS1_23	PlasmaIS1_30	PlasmaIS1_38	PlasmaIS1_45	PlasmaIS1_52	PlasmaIS1_59	PlasmaIS1_66	PlasmaIS1_80	PlasmaIS1_73
Factors	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Pure Plasma	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/16	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/8	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/4	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1/2	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1	Treatment:Plasma + IS 1
18:1-d7 MG	14447.41302	14269.39339	13246.12598	13723.18671	14782.35585	14548.39256	15309.00069	14717.04882	14145.15405	15260.89467	94364.32395	79193.03234	83257.24205	86471.51192	77374.36174	80684.55003	77108.95914	73839.90208	65019.33337	74283.53262	145580.5897	142289.7913	146540.5427	140262.2964	138779.5246	138857.2452	143250.8821	141408.8821	134950.2205	131495.4453	275684.4157	283485.4245	272635.5201	258158.5632	257631.3725	279649.9718	267137.4574	292546.9308	263232.631	280371.7939	464923.8745	484547.4017	449866.4106	448077.1636	440383.7701	423933.9775	403644.9182	398928.2645	439714.0518	399787.5474	853081.0552	876338.4148	907811.4567	842873.1637	806041.0678	797451.2755	862848.7732	879838.6258	887431.2109	852019.6708
cholesterol-d7	0	0	0	34.11486452	0	0	0	178.8346106	0	0	32184.02861	31281.60385	34083.94129	32705.12904	35748.21212	34597.55076	34967.5402	35468.18058	35435.29281	36624.56541	67312.81349	71861.74374	69112.45206	70834.43435	75151.20584	78119.94304	80413.67846	81869.16045	76934.51024	84505.45695	151536.1883	153261.2239	147997.4388	151118.9664	162640.5544	169608.363	161787.2063	174951.6739	169571.3915	174698.5357	247979.8519	250564.7804	247050.4863	258446.4822	264957.6327	271518.3286	273661.1002	258288.4959	254822.1014	276654.9575	372713.0172	361143.5579	370294.1487	368266.9078	381934.8051	392459.4899	403139.1532	395089.9525	393612.8229	386326.5667
C12 Ceramide	39846.61551	49030.11791	57952.42951	55640.526	67940.94108	76512.02588	88847.48644	98300.23493	113258.2203	135097.9005	7768724.373	7414942.108	8113730.786	7335635.484	7722982.799	8099333.245	7608513.869	7378634.531	7091786.577	6902955.422	16305341.32	16206760.62	16395998.06	16003656.23	15594428.39	16953972.27	15449201.59	15205086.91	14975486.53	15750109.35	36291007.63	36213039.54	32467574.6	35486921.04	36442653.28	35074152.16	36163872.75	33707310.29	35443756.17	33587483.38	69113625.39	65041349.71	56212861.75	61462670.91	62132376.31	56131574.09	57483469.51	54799073.92	59313087.09	55114757.25	132990942.1	127444997.1	131923200.7	138748758	131069825.8	131759921.7	130605692.5	137282265.4	143787366.6	136131526.5
18:1-d7 Lyso PE	238219.0346	203290.7713	198233.3677	205435.1645	217520.5355	221604.2152	206884.4334	195656.5112	192072.8834	188000.3618	1075671.326	1113910.14	1069063.639	1025173.3	1072181.359	1057719.088	1054292.397	965819.7574	946821.1539	963999.5954	1984819.281	2151578.797	2016162.007	2158709.77	2107628.25	1972209.421	2029036.132	1870057.505	1894185.336	1835741.793	4209496.429	4097700.581	3928893.698	4075912.137	4138544.634	4028797.98	3950654.309	3865427.035	3896772.795	3831164.961	6945364.9	6705239.538	6216878.657	6267772.473	6073447.72	5640116.967	5528279.993	5557204.578	6119564.285	5373009.638	16647761.86	16102074.04	16608705.36	16160133.36	16949110.57	16562167.76	15433102.78	15851147.05	16568472.52	15942376.82
18:1-d7 Lyso PC	3383.749392	4602.559862	4491.886722	4187.293488	4308.344709	2448.54853	5997.23007	3590.681448	3329.569113	4775.795973	2204678.663	2219378.388	2078348.612	2144275.528	2081857.509	2053988.019	2099789.647	1992095.896	1888454.524	1930628.142	4430955.943	4260142.302	4214476.916	4457391.046	4320378.741	4393663.196	4261630.066	4300201.968	4265204.247	4165037.587	10043675.44	9979096.899	9418705.582	9660216.472	9578589.348	9891906.221	9041795.938	9110258.246	9257459.112	9301743.925	18701684.33	18279468.32	16344306.71	16587178.19	15600045.18	14550015.83	14663836.15	14125354.02	15890288	13866025.68	38963287.21	37599069.17	38823628.97	39053173.35	37799191.71	37948355.38	36634089.09	36539358.93	36261040.48	35534132.77
C15 Ceramide-d7 (d18:1-d7/15:0)	0	11.01878256	0	500.2387746	0	0	0	728.6877246	546.1466675	4562.556712	1944372.998	1998662.051	2000331.03	2030053.189	1995895.986	2040634.736	2126828.511	1900095.01	1938896.877	1897900.678	4343183.907	4350719.71	4268558.616	4412796.167	4393209.891	4523234.03	4541190.595	4419404.858	4376630.475	4468150.443	10550300.97	10408209.87	10190355.06	10257601.12	10565730.5	10635054.5	10030830.48	10546578.99	10482709.69	10614028.47	19806107.29	19362371.42	17549228.55	17475498.97	17303162.05	16163233.34	15744197.33	15606284.67	17601402.62	15594258.14	47331144.67	45629896.28	44554760.76	44389547.83	43566771.25	46888034.9	44460962.74	43911850	48506882.49	44951762.89
1,3-16:0 D5 DG	3120.461688	2767.981943	4512.713279	5596.438058	3984.006664	4508.765909	4921.755658	3924.287986	3194.988814	5189.536115	239604.9628	249792.7532	249784.0317	216393.9059	246040.9357	211484.7809	220246.4604	210820.8989	209214.4408	212983.6623	589934.8657	588362.5268	583506.0175	573103.3416	589219.108	560091.9074	563344.5573	561698.7784	583207.2743	588380.5991	1474772.968	1437716.372	1622157.4	1509351.12	1523306.628	1491989.997	1573528.662	1506807.648	1498386.902	1576291.577	3073033.979	2920290.331	2824321.954	2912770.688	2833368.99	2518611.146	2402289.272	2523076.67	2674718.405	2512642.727	7767459.296	7870662.838	7834771.103	7754107.24	7128234.396	7556001.329	7675525.632	7653208.257	7853714.189	7834149.148
15:0-18:1-d7 DG	1705729.085	1750504.03	1704174.691	1706673.321	1731176.815	1797141.813	1780824.567	1767579.428	1781691.537	1739774.55	7498607.121	7603056.709	7725174.715	7504421.319	7554865.074	7897458.194	7727183.335	7475417.279	7406594.659	7379875.328	12914706.03	12774559.46	12839786.22	12771895.28	12959552.1	12782538.49	13155516.32	13532263.82	12696500.29	13850558.64	26528745.03	26160551.38	25185692.05	25940784.67	27107729.38	27026413.22	27065838.66	27262113.24	27179336.2	27103095.17	48670812.75	46657847.25	43026219.05	44211482.69	42921588.45	41392954.86	40919894.5	41907973	44124654.8	41554828.67	114079137.4	111411605.5	111961680	113348245.3	114497482.2	116429050.4	114521939.6	116944606.7	116818190.6	120548318.3
1,3-17:0 D5 DG	49896.98035	43623.39283	38029.48249	51973.81862	38840.28421	46376.7442	48100.03687	47870.64263	68220.41802	59773.67175	2109329.303	2158417.517	2195132.019	2032895.762	2096277.004	2183071.817	2124127.703	2107825.406	2043206.056	2008845.01	5954003.863	5774438.443	5583597.256	6003727.043	5848885.828	6006116.076	5928165.363	6094855.893	6010544.365	5891267.292	23302106.35	24008912.53	22738854.53	23313938.03	22969934.03	23451471.04	23397949.8	23283976.07	23673360.84	23645932.39	49686460.71	44752874.34	44243887	43919399.54	45593107.09	43742030.04	41023366.67	38843379.37	45896199.93	40004211.11	98494619.03	96885097.54	91435156.22	99341952.49	96466391.29	95836887.53	95702832.74	92326320.11	98832442.9	97992035.75
C12 Glucosyl(β) Ceramide	29044.86523	29368.90195	29333.07185	29008.4148	30330.13307	29190.10382	31253.20288	36919.8527	38734.1103	43538.94474	4625602.487	4673480.087	4771240.641	4269735.992	4500636.033	4505120.194	4540564.481	3942789.706	4097237.507	4054154.439	9455448.203	9234622.275	8293035.161	8300951.205	8608431.827	8141687.755	8078612.9	8524722.457	7640495.911	8059879.264	22891265.9	20890499.86	21291086.1	22472285.09	19675879.57	22412718.23	20920347.64	20744453.14	21962757.06	20151853.83	41441880.27	41384491.98	37264608.02	40721607.34	38228343.13	35621114.8	34128468.04	34036979.87	33959546.17	37103186.47	100385196.7	99134066.73	108243315.6	97647175.84	100862101.2	98078786.24	100182219	101501981.4	104540062.9	106972114.1
1,3-19:0 D5 DG	132473.8782	127547.635	117688.2	127460.9875	131142.5974	128572.8848	142223.9974	151804.8751	163367.6752	160189.1487	989538.5408	1009279.094	1007612.424	1012137.969	1001010.27	1020787.761	1058861.441	1016566.466	974078.834	929110.0149	2520900.769	2512062.845	2451153.281	2565144.308	2545981.828	2536197.704	2599860.457	2582291.958	2625135.076	2519085.009	11728383.95	11840314.51	12303166.37	12074613.22	12624903.89	12592849.62	12160702.03	12683559.41	12432638.89	12826146.84	25079083.3	24971964.27	23928427.78	24586587.98	23618526.55	23178051.27	22086849.66	21995859.64	23154160.74	22927528.32	50560160.62	49907821.45	48715084.17	50399701.43	47914651.04	50827198.3	52285390.41	48931909.08	49722195.71	52077401.53
C25 Ceramide	641698.4115	640296.8382	695700.2009	644591.8246	726069.7128	774196.0763	910885.0437	990722.0084	1173081.567	1061415.499	11570080.67	11820006.77	11504613.65	11471955.65	11449593.69	11921490.31	11511080.86	11219464.99	11242766.39	11138045.94	26495635.98	25877032.79	25513588.93	25586009.74	27139826.7	26659856.15	28055926.76	28462993.58	26788963.18	27325515.91	74873913.37	76532830.51	79891461.95	75200984.95	78784708.26	81788404.59	75824675.99	81567637.94	78663380.19	77121571.47	190000360.6	185964575.8	183199473	172896169	178604719.1	161788294.6	163517119.4	168591493.9	177408418	163477882.5	309605851.6	290185898.2	309514428.5	303289238.4	309855909.6	313622953.8	292765096.5	296390691	310211192.2	312652539.9
1,3-20:4 D5 DG	43.00578727	0	0	3918.519877	0	0	4831.259113	0	0	2970.674561	775457.923	813152.5496	794029.1024	819806.057	827907.1527	916403.4809	899052.349	861060.3741	849994.9957	782518.0017	2086330.796	2089609.166	1904434.085	2016527.399	1968995.405	2139725.566	2132366.673	2207280.728	2180134.942	2191016.419	5075409.566	5006520.762	4898532.516	4975008.571	5074522.439	5561529.394	5094720.691	5359085.126	5226704.141	5325427.507	9959482.519	9028473.389	8352536.782	8777555.238	8212527.884	7806351.273	8243577.432	7794935.5	8389889.266	7868395.597	21657110.32	21102967.86	21133877.32	21563175.46	21718291.22	22245228.84	22949274.33	21470583.57	21869872.37	23143558.99
1,3-20:2 D5 DG	307376.7272	318689.1234	293713.3911	303748.386	302990.425	320870.4145	323657.2456	312474.5304	326661.2113	321090.2456	2680981.35	2657628.231	2635232.049	2678444.754	2796691.022	2720705.225	2864679.679	2553590.478	2647273.925	2621790.666	6068511.457	6111602.085	5820025.597	5951061.287	5933499.233	6247658.73	6031194.566	6172173.111	6325467.937	6428115.961	14712885.13	14434575.56	14737761.52	14067412.87	15261859.97	15277681.3	14924595.17	14800586.99	15855116.24	15521824.7	29381348.14	28199448.59	26419282.32	26917161.35	27035717.62	25107230.7	24952025.34	24468605.92	25786979.81	24232684.19	74390516.47	72166603.6	75850504.86	73135670.08	73902718.79	79231603.86	72070249.32	72915640.49	76606015.61	79154120.48
1,3-20:0 D5 DG	40366.21743	35700.93612	44102.93419	53135.33776	41516.49326	60907.74775	85167.91425	84858.61178	111989.3303	108699.962	1130256.024	1150908.639	1157421.857	1111672.23	1097741.998	1227176.088	1206148.031	1148913.707	1141470.025	1075380.713	3553802.946	3593677.051	3698853.004	3576264.39	3751173.587	3739101.691	3643928.499	3827857.354	3705653.903	3694401.102	10795191.47	10351555.48	10017560.15	10312958.17	9886312.22	10512594.76	9763678.646	10281239.58	9816190.112	9956797.44	21382445.07	20248109.9	19289068.23	20501501.15	18817538.89	18078532.33	17759040.74	17547002.03	18563353.3	17639803.54	71336000.31	64908329.21	67251713.44	66836576.49	62882878.45	65717360.03	67301516.89	63377595.12	66312762.09	70069229.67
15:0-18:1-d7-PE	5403.144106	4035.36916	6703.413044	4630.053647	5718.534879	6056.769376	9675.32537	9569.161958	4623.981061	6446.812845	1885782.442	1930433.168	1906548.188	1965379.954	2004278.833	1912697.274	1911510.166	1790726.619	1838521.735	1808877.579	3945512.424	3856875.81	3845489.452	3885975.344	3897354.859	4111771.37	3710652.617	3959676.489	3819407.81	3600195.738	8354716.578	8021698.396	7853948.211	8195223.222	8282930.214	8031247.961	8022337.775	8240094.759	8066883.281	8106130.674	13787327.81	13236461.53	12221477.72	12229923.22	11962579.56	10883090.72	11423685.49	10496110.36	11693753.21	10717726.84	30891666.81	29710325.91	29100586.26	29740478.25	30311748.74	29530433.05	30127432.42	29540036.75	31594530.68	30869676.21
18:1-d9 SM	1446.472893	1346.025601	3393.948746	2388.499154	1152.813661	6911.47663	2876.448607	5042.336752	1586.576708	7678.247785	3084147.795	3059412.079	3323519.225	2949829.303	3012735.74	3147556.553	3015836.712	2882386.677	2770661.178	2733981.51	6487341.212	6259431.941	6073894.933	6266147.328	6270853.485	6419999.345	6368598.006	6360941.003	6522054.668	6464861.037	15596141.32	15187075.68	14547377.67	14973716.44	15037400.89	15423723.91	14786582.14	15022287.08	14925434.71	15135716.11	28290599.24	26534418.3	24328105.71	24892150.57	23864420.63	22617436.35	20731176.26	21389459.76	23577019.9	21730470.58	64865957.06	61881518.15	62607485.04	62682237.26	61849026.93	62765416.92	61497194.95	61002562.65	61265871.41	63839917.2
C18(plasm)-18:1(d9) PE	174617.0547	186479.5621	199982.7315	182118.3624	201554.7437	179925.0272	187064.1679	192576.014	193448.4472	228337.9365	2822421.58	2673913.878	2757898.011	2622942.93	2757419.228	2727954.428	2631450.342	2750408.172	2587317.407	2472824.897	5572485.336	5562265.768	5567730.591	5382630.584	5728618.678	5772411.855	5751596.453	5769067.687	5538242.667	5481688.159	12889613.75	12780474.02	12878354.06	12285721.24	13299853.18	12984332.2	13109613.79	13082976.11	12860478.25	13344796.55	22967510.23	22051400.76	20927909.43	21793083.19	20753102.61	18506833	18345698.82	18319648.92	20436805.13	19152684.69	57753745.84	56885911.39	59373971.5	55161756.55	55972069.46	56918889.28	54258917.54	57013877.26	55335238.55	59486583.63
15:0-18:1-d7-PC	11390.86787	14261.8693	13540.1902	13061.39643	17871.54557	12369.35866	11446.58924	12358.47239	11436.15794	14239.00287	1573383.239	1607475.412	1645632.5	1568267.132	1576398.938	1605575.755	1542701.783	1528024.511	1550737.923	1447313.464	3377347.446	3378851.072	3277906.164	3366236.04	3377383.939	3382119.832	3374857.364	3407827.703	3313276.315	3332790.866	7739500.379	7904765.895	7444356.633	7626702.038	7746499.31	7632303.531	7660949.6	7536134.56	7656128.622	7587919.072	14385231.85	13942462.79	12871163.06	12555516.49	12651834.5	11823929.69	11032476.25	11418239.72	12654840.93	11480566.37	31119395.24	31369735.68	30143063.71	29774166.66	30034753.42	31112438.01	29482136.21	30150359.16	31348073.77	30423150.63
14:0-16:1-14:0 D5 TG	159088.9923	153661.8489	178164.6712	172441.1429	169265.9257	181576.2223	197543.3289	229422.1459	296642.6438	263387.7645	2234344.497	2320661.711	2213570.486	2235279.828	2341941.203	2425510.464	2360062.35	2389190.959	2294464.306	2341849.436	5775160.048	5805962.63	5857745.149	5694270.934	5859154.04	6335204.998	6164977.433	5879753.19	6179174.436	6410577.261	14792046.45	14205563.96	13773871.51	14577754.56	14134646.51	15003201.42	14241927.43	16134367.87	15395229.02	14326135.97	28285684.61	26083258.94	24622785.12	24367994.17	25353098.53	25028788.79	23604339.18	22218949.34	23931805.82	23785661.14	71533688.38	70968852.39	69430062.68	68375357.27	68904957.6	77042625.71	69074436.03	70891711.41	72352351.2	70342820.26
15:0-18:1-d7-PG	1377660.525	1538615.369	1442690.463	1508192.113	1489819.39	1513102.125	1472511.139	1577143.254	1591016.527	1401109.528	1379121.575	1274968.201	1250512.824	1257010.614	1355501.516	1286030.148	1358387.521	1439205.476	1316005.379	1316547.888	1428962.718	1426586.19	1438553.94	1416487.879	1656244.779	1529134.269	1694770.29	1605116.27	1742919.407	1734072.673	2149273.87	2173372.972	2222885.878	2242010.729	2346875.712	2585446.222	2532453.476	2511978.018	2695247.642	2652953.752	3300798.664	3220668.392	3117605.035	3240350.117	3138707.076	3209882.319	3261162.159	3303016.392	3256540.119	3406094.737	5025009.25	5282169.081	5507776.554	5360591.978	5386346.899	6023450.449	5623712.058	5785194.125	5857750.871	5932738.787
16:0-18:1 D5 PG	334202.241	314364.2232	264590.9045	336610.2925	389547.3543	392530.3496	356556.7417	398735.1587	361358.4302	416280.5897	2888285.669	2948145.612	3048333.203	2820392.7	2984824.663	2905184.124	2849100.302	2905799.152	2924446.581	2822523.888	6653575.116	6696156.018	6689917.376	6506645.717	6521680.822	6546802.207	6961217.681	6528357.322	6665078.037	6389030.148	17234101.87	17153373.6	16816411.41	16786949.51	17340573.24	16401684.53	16598707.03	17305998.32	17026395.91	17292908.95	40149141.63	36848324.82	33662311	34971297.24	32600511.8	28490066.38	28799973.32	27501173.13	31792775.48	27423396.24	118601307.1	114638994.7	112043562.6	115257216.3	118087419.7	113883602.9	113171421.6	107539067.8	112635182.4	112583818.6
C18(plasm)-18:1(d9) PC	80700.71536	82587.68022	83473.4075	78827.41858	82313.17218	83957.1022	83403.39185	88502.1553	90179.05522	96406.33215	13619309.15	13541537.31	13538842.39	14002597.76	13432645.68	13580339.85	13123270.65	12765214.1	12526145.16	13056512.54	26771573.76	26446344.81	26317406.77	27010663	26955502.17	25890281.01	26122332.03	25775543.95	25949051.69	26410994.84	61074186.81	59185850.42	57464244	59176780.83	58986738.39	59004640.64	54774047.48	57596009.15	56626290.04	56504278.34	112498010.3	105252947.4	101412807	97830781.34	102709287.4	89392024.06	90407402.93	92260011.96	97814422.48	89816010.76	224626322	219457623.6	225221504.4	226209597.5	229775440	222010042.7	220211028.5	222729608.3	227098890.9	223372234
C12 Lactosyl(β) Ceramide	0	115.5538198	103.4118023	0	0	0	0	112.6855812	301.5298362	821.7275475	14517.36119	14449.39655	13086.67133	12841.2742	11829.70026	12167.41388	12063.37417	10894.99019	7453.030483	9432.014399	31335.34164	29098.30196	30105.48605	30323.65541	31717.88065	29360.39308	28265.45802	27371.88521	25580.22574	20689.35944	70832.94483	66734.91082	62240.62726	57407.69812	68205.94858	64099.52896	61499.03379	58488.79233	60378.3337	55007.27031	122049.2187	122669.9933	107799.7894	112543.8936	106172.973	91955.50889	86917.30606	89013.86465	110167.5649	87666.15821	256145.2275	237365.2189	230426.2478	237768.4249	240789.5824	231742.7866	217992.6177	211508.5432	211619.9821	195531.9853
15:0-18:1-15:0 D5 TG	126617.5332	62845.15182	57055.17426	72795.64983	42144.14987	180139.6489	71295.63477	91539.38525	89377.02763	41346.9065	220877.8338	251584.9492	175492.0773	194675.7851	221680.7649	217428.4795	199972.6701	130129.2792	218745.2838	221404.1436	375361.1207	336407.0356	341120.396	413781.6606	353322.373	401707.6025	357219.9646	401639.125	369697.4304	339328.7641	738243.5507	628141.9356	659783.3453	661399.5032	613174.4525	591169.5078	662592.5922	679064.5678	692363.8235	656844.0418	1174126.87	1162598.06	1099294.316	1152946.342	1205731.785	1117849.604	1189515.174	1194856.06	1204070.368	1107149.93	2014636.502	2035181.897	2120016.585	2271322.075	2081265.754	1965792.116	2052498.695	2145393.537	2257684.386	2116388.897
16:0-18:0-16:0 D5 TG |19:0-12:0-19:0 D5 TG	13428.49294	16150.68895	23755.58943	37269.95007	26278.61722	94460.53249	106587.4855	265869.115	332417.4239	469350.1993	7746907.861	7529062.664	7072929.612	7256479.604	6973179.98	7484588.591	7115948.254	7100049.224	7387969.537	6527245.872	15487579.31	16309413.58	16000710.55	16859260.24	15827966.21	15480636.79	16202583.02	14895726.41	16012538.32	15527697.89	36809644.71	36731450.83	37055826.52	34167416.13	37460054.21	37480068.04	36822592.37	36278191.87	35166098.2	35945212.47	71252900.97	65032969.24	59706273.66	62950997.79	58958810.8	59612267.99	59475020.01	59655087.84	63658475.29	59980137.05	135157614.1	136046883.6	140173156.4	142289227.5	138669421	134171684.8	128110805.5	137177322.6	131643625.5	141832487.1
15:0-18:1-d7-PI	104716.1971	132178.6209	128055.7342	103536.4217	116610.2245	109701.7867	107094.4578	105218.4446	108404.8141	99278.88414	729923.2999	703566.8679	690667.6098	645855.7949	702623.6449	682945.3852	660985.3997	665190.2561	680668.4564	665057.1882	1409737.215	1472835.904	1330344.703	1463090.137	1451867.648	1251974.858	1393175.437	1244984.157	1389193.808	1434987.186	3119076.975	3068765.866	3064841.029	3104075.285	3094310.094	3045141.97	3120058.856	2843143.599	3111023.591	2930818.062	5729096.971	5568966.39	4942895.316	4638541.491	4358039.053	4393990.024	3944541.372	4289964.184	4959934.028	4031455.857	10407024.53	10123704.75	11011999.32	10492686.03	10235940.98	10129046.08	10032773	9918225.909	10388316.71	10556333.55
17:0-17:1-17:0 D5 TG	1416398.538	1534797.046	1622180.839	1543016.554	1354899.44	1467313.186	1833283.488	1470209.813	1647009.182	1628978.284	12809432.89	13388685.18	12835191.41	12174796.13	13051898.17	12622026.56	13553285.98	12367071.91	12875786.02	12379721.21	26581637.08	27110071.02	27038926.37	28214343.65	25847520.21	28206656.45	28207496.51	28529809.52	29108221.08	28529527.95	62998539.25	61485820.95	61908172.91	63843736.71	59398115.52	60453006.84	64661727.52	63107759.18	62772551.66	60886267.32	117974867.3	111795939.2	101801598	106243306.6	101844200.8	101585266	99261263.03	93735989.43	107040281.2	97584653.58	245738687.2	227456577.3	228591886.9	245515836.3	228983860.2	247916619.3	236592136.1	232662842.4	238017695.1	248449914.5
20:4-18:2-20:4 D5 TG	1016181.411	1045565.112	974075.1684	1095707.771	1178741.953	1255674.362	1462705.1	1508161.614	1752045.363	1903835.217	5316679.812	5484524.654	5386092.328	5355347.038	5628660.06	6224355.712	5959652.338	6095900.664	6193290.45	6254488.353	13146473.39	13059121.45	13037903.58	12683409.81	12809135.67	14002111.2	13947313.71	13620128.77	14504194.42	15069079.15	29124271.09	28966245	27710770.83	28286779.77	28570773.81	31051284.7	29279121.26	31693295.14	32357551.59	30634540.56	52937890.98	51766359.52	47481082	47809749.61	49652591.34	46967732.73	46621475.47	44428398.88	49609614.69	48673302.32	134111228.7	128679365.5	131252369.2	130660755.3	123903939.2	142573935.6	135807508.2	129406903.2	139303778.1	141573183.2
20:2-18:3-20:2 D5 TG	540291.539	648814.5227	456393.5559	627315.6847	634822.1173	608223.7825	435011.2442	581935.7719	470426.3393	529661.7266	6033813.733	6038792.396	5794173.498	5655939.111	5931357.397	6254139.117	6077977.719	5446173.215	5610862.799	5687903.536	12433092.01	12168308.24	12486117.69	12242565.25	12353853.13	12510964.86	13441910.16	12422257.35	12676634.87	12472479.42	27375159.6	25340227.51	25309981.13	28012387.62	29379673.73	25238719.68	26845516.52	26772959.43	28438346.06	26970328.88	49775123.03	46740923.84	43963397.03	44335098.29	44841318.09	43517967.46	44105967.84	44260258.65	45556497.59	43698374.98	107598401.6	106051724.9	102032093.6	109382005.6	102357472.2	109757294.9	101854192.9	102929945.8	110336331.5	108766171.2
20:5-22:6-20:5 D5 TG	7979.998278	5227.896462	3025.044153	2353.151476	4451.211703	8237.172805	3661.320204	8024.10199	16984.17305	22460.88512	4002572.733	4101275.371	4105807.815	3787570.429	4059183.062	4221289.459	4284473.832	4130593.173	4052859.644	4026481.039	8725310.713	8694699.514	8172233.062	8773164.447	9370650.578	9340299.734	9845158.261	9727635.614	9208284.765	10002124.71	21158206.66	19776800.28	20280312.54	20336819.13	23145354.85	21942118.34	21483881.31	21913094.68	21851116.67	21578424.94	40440328.82	38058329.09	36382202.02	36276533.2	34199402.61	34995962.47	33605770.25	34582192.35	35570758.63	35786194.84	90229744.1	91142410.74	89588287.55	88093101.93	95452003.28	100293093.7	91874848.69	95181468.32	98143096.43	95609850.02
20:0-20:1-20:0 D5 TG	612998.2042	633344.5682	662515.5015	628246.979	670858.6481	676555.9642	743595.2831	756232.8045	823824.1916	810300.8483	5779707.573	5602377.91	5565378.77	5481876.743	5662067.646	5778335.914	5745885.542	5721406.558	5512029.036	5247656.924	12661321.18	12884117.03	12613669.93	12484850.6	13769178.34	13228798.22	12765549.03	13252737.01	12779845.33	12975426.59	36957929.61	36744378.13	34564562.22	34971307.81	35542356.53	35726450.27	36354209.49	35148747.9	35640862.39	33704810.33	67726423.62	64695844.34	59501028.35	60672577.47	62538294.39	59218932.92	58624552.27	53899197.98	57339626.99	56358123.63	137557956	134017476.7	136714753.8	142336292.5	143184173.7	140277135.5	132371318.1	138185130.5	124247196.3	139217719
14:0 Cardiolipin (ammonium salt)	15968741.78	16313612.54	16046874.9	15152420.12	16199544.19	15416415.21	16225371.11	16268555.28	15982446.21	15725163.97	101948685.1	101848525.9	98118638.78	96698617.06	98300798.75	95347243.34	97762668.61	91626355.32	88299712.84	87861918.5	201357344.5	201413314.7	198616826.6	195575151.3	196132139.4	198412286	194544787.1	188240721.4	189839116.8	190746704.8	462192293.5	464022401.7	452788497.4	462201532.3	457884708	465843876.9	443719841.4	453738739.2	450932021.6	446899196.5	870562121.8	840679169.6	797200007.4	789280952	767163902.9	702637068.4	700211344.9	692644938.1	758900859.8	689291281.2	1512321735	1431130687	1485039193	1493502570	1491560282	1518202518	1437154201	1410415592	1424331723	1470794517
14:1(3)-15:1 CA	1917309.929	2011896.925	2002178.641	1739352.409	1981475.836	2030605.676	2016636.745	1999296.013	1997955.596	1929054.388	12334521.42	12857477.39	12523899.39	12532778.02	12744371.02	12744744.06	12822259.35	12274039.81	11772407.51	11618604.8	33765193.8	34239332.09	33359837.03	34505954.93	34128954.59	34026463.25	34095165.09	33802393.61	33631977.69	34145407.49	113067724.6	113208419.9	109367441.3	112597024.4	112922206.7	112457670.3	105591958.7	110986342.2	109420101.7	110897546.6	243645880.5	224570485.2	212024481.2	214791023.8	211054029.4	195361945.1	185779750.3	182312625.5	202286665.1	183497888.2	569131694.1	582998993.8	546892259.6	561178342.5	551389689	555812245.7	548835451.2	538569290.2	551892861.2	562747471
15:0(3)-16:1 CA	4611447.752	5237820.54	4727679.413	3346673.944	4468865.827	4713318.045	4597103.454	4230941.686	4423126.555	4534300.177	4961468.407	5715131.808	5891479.182	5451972.008	6376038.868	6504699.628	6326518.583	6005204.515	6186297.185	6156925.273	30089567.4	30934325.67	30689233.19	31546946.52	32552044.82	33673939.3	34370448.13	33005659.44	32685592.42	32036960.67	134641635.8	133485376.9	133723767.7	137550530.2	137281848.3	140373647.6	132500612.9	134644134.1	140171507.6	135364339.6	344475796	324442599	309792067.1	300305614	293128423.7	269809370.5	264604682.8	258456461.2	289659381.8	259428720.4	867587239.3	843648367.6	820743119.2	834751892	813504572.1	840025544.3	791670635.5	784227878.2	826973992.8	800905982.8
22:1(3)-14:1 CA	29619844.19	29444194.6	29322058.86	23049580.83	28989387.44	28380002.82	27980107.86	27870915.18	27817866.34	27882875.68	45417281.61	45136555.39	43573173.22	42186843.04	44213716.53	43547662.36	44989155.21	42543540.66	41649661.38	40229926.14	103473059.4	100349055.8	100140475	100801916.9	101751333.5	105009826.8	100396865.2	100716257.2	101415991	99750080.89	292347853.3	289905821.3	278507615.5	282327560.8	293382329.4	292155804.4	274775644.6	280629686.9	283129860.9	283373899.5	624011454.3	593696353.2	539732726.2	559608622.2	532674590.4	488625304.1	485617945.1	469388234.9	529841031.7	466745641.6	1354350560	1320519529	1297075595	1314484939	1321082461	1328824994	1245186403	1285558819	1266972403	1274626962
24:1(3)-14:1 CA	41797976.07	42294523.82	41341533.96	32125123.84	41006246.44	40587436.07	39812768.62	39850147.43	39837483.63	39745414.42	39676170.38	39109811.65	37943572.71	35181114.54	38148190.44	37399505.62	38791858.53	36625597.06	35773931.87	34758250.72	77952923.46	75927065.47	74424704.89	74260258.03	74694070.84	76444900.43	73752900.97	73090107.11	73226543.85	71594048.64	206436178.3	205912838.4	198081309.9	201408640.2	206320986.2	207641513.7	193007655.1	201822563.5	198443688.1	195678964.3	463540359.3	430885916.6	397741447.8	411718304.9	390989072.5	358059009	353408927.1	347381618.6	389250126.6	343140730.4	1093908321	1062531039	1046154927	1063270340	1062249263	1048300843	1005685326	1036552398	1007704897	1023681041
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	ExactMass	Adduct	quantitated m/z	retention_times	Label	Charge
18:1-d7 MG	363.337	M+H	364.3434948	2.234466667	STD14	1
cholesterol-d7	393.399	M+H-H2O	376.3950171	6.518266667	STD19	1
C12 Ceramide	481.45	M+H	482.4567258	5.494066667	STD24	1
18:1-d7 Lyso PE	486.345	M+H	487.3525123	1.513666667	STD6	1
18:1-d7 Lyso PC	528.392	M+H	529.3988886	1.406016667	STD2	1
C15 Ceramide-d7 (d18:1-d7/15:0)	530.54	M+H	531.5476425	8.034433333	STD13	1
1,3-16:0 D5 DG	573.54	M+H	574.5446522	14.02371667	STD23	1
15:0-18:1-d7 DG	587.551	M+H	588.5582419	13.2858	STD15	1
1,3-17:0 D5 DG	601.57	M+H	602.5760542	14.73778333	STD18|STD23	1
C12 Glucosyl(β) Ceramide	643.5	M+H	644.5096885	4.483566667	STD24	1
1,3-19:0 D5 DG	657.63	M+H	658.638798	15.71638333	STD23	1
C25 Ceramide	663.65	M+H	664.6599797	15.6389	STD24	1
1,3-20:4 D5 DG	669.54	M+H	670.5451896	9.202116667	STD23	1
1,3-20:2 D5 DG	677.6	M+H	678.6078071	14.38926667	STD23	1
1,3-20:0 D5 DG	685.66	M+NH4	703.6962122	16.11883333	STD23	1
15:0-18:1-d7-PE	710.559	M+H	711.5662573	8.56045	STD5	1
18:1-d9 SM	737.64	M+H	738.6464297	6.8833	STD12	1
C18(plasm)-18:1(d9) PE	738.62	M+H	739.6304664	13.89046667	STD7	1
15:0-18:1-d7-PC	752.606	M+H	753.6134497	7.926483333	STD1	1
14:0-16:1-14:0 D5 TG	753.689	M+Na	776.6777459	16.19116667	STD22	1
15:0-18:1-d7-PG	763.536	M+H	764.541028	6.57225	STD8	1
16:0-18:1 D5 PG	770.583	M+H	771.590371	7.53945	STD9	1
C18(plasm)-18:1(d9) PC	780.67	M+H	781.6782313	13.10973333	STD3	1
C12 Lactosyl(β) Ceramide	805.56	M+Na	828.5442712	3.947933333	STD24	1
15:0-18:1-15:0 D5 TG	809.752	M+Na	832.7422247	16.8285	STD22	1
16:0-18:0-16:0 D5 TG |19:0-12:0-19:0 D5 TG	839.799	M+NH4	857.8316671	17.4053	STD22	1
15:0-18:1-d7-PI	846.596	M+H	847.6025309	6.245666667	STD4	1
17:0-17:1-17:0 D5 TG	851.799	2M+Na	1726.585936	17.25915	STD17|STD22	1
20:4-18:2-20:4 D5 TG	931.7672	M+Na	954.7564492	16.1556	STD22	1
20:2-18:3-20:2 D5 TG	937.8142	M+K	976.7773405	16.73255	STD22	1
20:5-22:6-20:5 D5 TG	975.7359	M+K	1014.698832	15.37771667	STD22	1
20:0-20:1-20:0 D5 TG	977.94	M+Na	1000.929436	18.2825	STD22	1
14:0 Cardiolipin (ammonium salt)	1240.847	M+H	1241.854392	15.58415	STD11	1
14:1(3)-15:1 CA	1246.8	M+NH4	1264.834746	14.65816667	STD21	1
15:0(3)-16:1 CA	1308.91	M+Na	1331.898411	16.14288333	STD21	1
22:1(3)-14:1 CA	1569.16	M+H	1570.168406	18.01925	STD21	1
24:1(3)-14:1 CA	1653.25	M+NH4	1671.288564	18.66863333	STD21	1
METABOLITES_END
#END