#METABOLOMICS WORKBENCH Anderson222_20250825_080432 DATATRACK_ID:6331 STUDY_ID:ST004148 ANALYSIS_ID:AN006878 PROJECT_ID:PR002610
VERSION             	1
CREATED_ON             	August 25, 2025, 9:28 am
#PROJECT
PR:PROJECT_TITLE                 	Surface Acoustic Wave Hemolysis Assay for Evaluating Stored Red Blood Cells
PR:PROJECT_TYPE                  	Primary Research Article
PR:PROJECT_SUMMARY               	Blood transfusion remains a cornerstone of modern medicine, saving countless
PR:PROJECT_SUMMARY               	lives daily. Yet the quality of transfused blood varies dramatically among
PR:PROJECT_SUMMARY               	donors—a critical factor often overlooked in clinical practice. Rapid ,
PR:PROJECT_SUMMARY               	benchtop, and cost-effective methods for evaluating stored red blood cells
PR:PROJECT_SUMMARY               	(RBCs) at the site of transfusion are lacking, with concerns persisting about
PR:PROJECT_SUMMARY               	the association between metabolic signatures of stored RBC quality and
PR:PROJECT_SUMMARY               	transfusion outcomes. Recent studies utilizing metabolomics approaches to
PR:PROJECT_SUMMARY               	evaluate stored erythrocytes find that donor biology (e.g., genetics, age,
PR:PROJECT_SUMMARY               	lifestyle factors) underlies the heterogeneity associated with blood storage and
PR:PROJECT_SUMMARY               	transfusion. The appreciation of donor-intrinsic factors provides opportunities
PR:PROJECT_SUMMARY               	for precision transfusion medicine approaches for the evaluation of storage
PR:PROJECT_SUMMARY               	quality and prediction of transfusion efficacy. Here we propose a new platform,
PR:PROJECT_SUMMARY               	the Surface Acoustic Wave Hemolysis Assay (SAW-HA), for on-site evaluation of
PR:PROJECT_SUMMARY               	stored RBCs utilizing SAW Hemolysis Temperature (SAWHT) as a marker for RBC
PR:PROJECT_SUMMARY               	quality. We report SAWHT as a mechanism-dependent reproducible methodology for
PR:PROJECT_SUMMARY               	evaluating stored human RBCs up to 42 days. Our results define unique signatures
PR:PROJECT_SUMMARY               	for SAW hemolysis and metabolic profiles in RBCs from two of the six donors in
PR:PROJECT_SUMMARY               	which high body mass index (BMI) and RBC triglycerides associated with increased
PR:PROJECT_SUMMARY               	susceptibility to hemolysis. Metabolic age of the stored RBCs – a recently
PR:PROJECT_SUMMARY               	appreciated predictor of post-transfusion efficacy – reveal that RBCs from the
PR:PROJECT_SUMMARY               	two low SAWHT units were characterized by disrupted redox control and deficient
PR:PROJECT_SUMMARY               	tryptophan metabolism. Together, these findings indicate the potential of the
PR:PROJECT_SUMMARY               	SAW-HA as a point-of-care analysis for transfusion medicine.
PR:INSTITUTE                     	University of Colorado School of Medicine
PR:DEPARTMENT                    	Biochemistry and Molecular Genetics
PR:LABORATORY                    	Angelo D'Alessandro
PR:LAST_NAME                     	Anderson
PR:FIRST_NAME                    	Colin
PR:ADDRESS                       	12801 East 17th Avenue, Aurora, CO 80045
PR:EMAIL                         	Colin.c.anderson@cuanschutz.edu
PR:PHONE                         	303-724-3339
PR:FUNDING_SOURCE                	NIH
PR:PUBLICATIONS                  	Lab on a Chip
PR:CONTRIBUTORS                  	Meiou Song, Colin C. Anderson, Nakul Sridhar, Julie A. Reisz, Leyla Akh, Yu Gao,
PR:CONTRIBUTORS                  	Angelo D’Alessandro, Xiaoyun Ding
#STUDY
ST:STUDY_TITLE                   	Surface Acoustic Wave Hemolysis Assay for Evaluating Stored Red Blood Cells
ST:STUDY_SUMMARY                 	Blood transfusion remains a cornerstone of modern medicine, saving countless
ST:STUDY_SUMMARY                 	lives daily. Yet the quality of transfused blood varies dramatically among
ST:STUDY_SUMMARY                 	donors—a critical factor often overlooked in clinical practice. Rapid ,
ST:STUDY_SUMMARY                 	benchtop, and cost-effective methods for evaluating stored red blood cells
ST:STUDY_SUMMARY                 	(RBCs) at the site of transfusion are lacking, with concerns persisting about
ST:STUDY_SUMMARY                 	the association between metabolic signatures of stored RBC quality and
ST:STUDY_SUMMARY                 	transfusion outcomes. Recent studies utilizing metabolomics approaches to
ST:STUDY_SUMMARY                 	evaluate stored erythrocytes find that donor biology (e.g., genetics, age,
ST:STUDY_SUMMARY                 	lifestyle factors) underlies the heterogeneity associated with blood storage and
ST:STUDY_SUMMARY                 	transfusion. The appreciation of donor-intrinsic factors provides opportunities
ST:STUDY_SUMMARY                 	for precision transfusion medicine approaches for the evaluation of storage
ST:STUDY_SUMMARY                 	quality and prediction of transfusion efficacy. Here we propose a new platform,
ST:STUDY_SUMMARY                 	the Surface Acoustic Wave Hemolysis Assay (SAW-HA), for on-site evaluation of
ST:STUDY_SUMMARY                 	stored RBCs utilizing SAW Hemolysis Temperature (SAWHT) as a marker for RBC
ST:STUDY_SUMMARY                 	quality. We report SAWHT as a mechanism-dependent reproducible methodology for
ST:STUDY_SUMMARY                 	evaluating stored human RBCs up to 42 days. Our results define unique signatures
ST:STUDY_SUMMARY                 	for SAW hemolysis and metabolic profiles in RBCs from two of the six donors in
ST:STUDY_SUMMARY                 	which high body mass index (BMI) and RBC triglycerides associated with increased
ST:STUDY_SUMMARY                 	susceptibility to hemolysis. Metabolic age of the stored RBCs – a recently
ST:STUDY_SUMMARY                 	appreciated predictor of post-transfusion efficacy – reveal that RBCs from the
ST:STUDY_SUMMARY                 	two low SAWHT units were characterized by disrupted redox control and deficient
ST:STUDY_SUMMARY                 	tryptophan metabolism. Together, these findings indicate the potential of the
ST:STUDY_SUMMARY                 	SAW-HA as a point-of-care analysis for transfusion medicine.
ST:INSTITUTE                     	University of Colorado School of Medicine
ST:DEPARTMENT                    	Biochemistry and Molecular Genetics
ST:LABORATORY                    	D'Alessandro
ST:LAST_NAME                     	Anderson
ST:FIRST_NAME                    	Colin
ST:ADDRESS                       	13001 East 17th Place
ST:EMAIL                         	Colin.c.anderson@cuanschutz.edu
ST:PHONE                         	303-724-3339
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	6
ST:NUM_MALES                     	3
ST:NUM_FEMALES                   	3
ST:PUBLICATIONS                  	Lab on a Chip
#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           	CS1	CA24_59-1	Time:day1 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-1_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-1_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-2	Time:day7 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-2_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-2_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-3	Time:day14 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-3_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-3_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-4	Time:day21 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-4_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-4_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-5	Time:day28 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-5_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-5_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-6	Time:day35 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-6_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-6_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-7	Time:day42 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-7_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-7_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-13	Time:day1 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-13_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-13_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-14	Time:day7 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-14_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-14_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-15	Time:day14 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-15_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-15_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-16	Time:day21 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-16_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-16_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-17	Time:day28 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-17_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-17_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-18	Time:day35 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-18_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-18_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-19	Time:day42 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-19_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-19_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-21	Time:day1 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-21_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-21_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-22	Time:day7 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-22_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-22_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-23	Time:day14 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-23_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-23_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-24	Time:day21 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-24_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-24_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-25	Time:day28 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-25_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-25_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-26	Time:day35 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-26_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-26_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-27	Time:day42 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-27_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-27_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-28	Time:day1 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-28_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-28_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-29	Time:day7 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-29_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-29_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-30	Time:day14 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-30_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-30_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-31	Time:day21 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-31_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-31_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-32	Time:day28 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-32_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-32_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-33	Time:day35 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-33_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-33_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-34	Time:day42 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-34_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-34_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-35	Time:day1 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-35_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-35_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-36	Time:day7 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-36_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-36_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-37	Time:day14 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-37_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-37_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-38	Time:day21 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-38_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-38_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-39	Time:day28 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-39_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-39_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-40	Time:day35 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-40_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-40_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-41	Time:day42 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-41_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-41_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-43	Time:day1 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-43_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-43_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-44	Time:day7 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-44_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-44_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-45	Time:day14 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-45_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-45_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-46	Time:day21 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-46_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-46_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-47	Time:day28 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-47_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-47_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-48	Time:day35 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-48_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-48_r*+.raw
SUBJECT_SAMPLE_FACTORS           	CS1	CA24_59-49	Time:day42 | Sample source:pRBCs	RAW_FILE_NAME(Raw data file name NEG)=CA24_59-49_r*-.raw; RAW_FILE_NAME(Raw data file name POS)=CA24_59-49_r*+.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Leukodepleted pRBCs in ACD-A/AS-3 were collected via apheresis at Vitalant Blood
CO:COLLECTION_SUMMARY            	Donation Center (Denver, CO, USA) from six healthy donors (3 males, 3 females,
CO:COLLECTION_SUMMARY            	aged 35–40) with appropriate informed consent and institutional review board
CO:COLLECTION_SUMMARY            	approval as specified in the Vitalant research materials .agreement. RBC units
CO:COLLECTION_SUMMARY            	were stored at 1–6 °C and aseptically sampled weekly from day 1 to day 42.
CO:COLLECTION_SUMMARY            	Each week, 100 µL of RBC units were frozen for future metabolic
CO:SAMPLE_TYPE                   	Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY             	pRBCs were analyzed without additional treatments.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For SAW-HA, EHC, and temperature-matched SAW-HA, RBC were diluted 1:10 in PBS
SP:SAMPLEPREP_SUMMARY            	(v/v). For Metabolomics, cold 5:3:2 MeOH:ACN:H2O (v/v/v) solution was added in a
SP:SAMPLEPREP_SUMMARY            	10:1 ratio to 5 µL of stored RBCs . Samples were vortexed vigorously for 30
SP:SAMPLEPREP_SUMMARY            	minutes at 4°C, then centrifuged for 10 minutes at 18,213 rcf.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	5 Min Positive: After sample randomization, 10 μL of extracts were injected
CH:CHROMATOGRAPHY_SUMMARY        	into a Thermo Vanquish UHPLC system (San Jose, CA, USA) and resolved on a Waters
CH:CHROMATOGRAPHY_SUMMARY        	Acquity BEH C18 column (2.1 x 100 mm, 1.7 um) at 450 μL/min through a 5 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient from 5 to 95% organic solvent B (mobile phases: A = water, 0.1% formic
CH:CHROMATOGRAPHY_SUMMARY        	acid; B = acetonitrile, 0.1% formic acid) in positive ion mode. Solvent
CH:CHROMATOGRAPHY_SUMMARY        	gradient: 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B,
CH:CHROMATOGRAPHY_SUMMARY        	2.75-3 min 95-5% B, 3-5 min hold at 5% B.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	water, 0.1% formic acid
CH:SOLVENT_B                     	acetonitrile, 0.1% formic acid
CH:FLOW_GRADIENT                 	0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min
CH:FLOW_GRADIENT                 	95-5% B, 3-5 min hold at 5% B
CH:FLOW_RATE                     	450 μL/min
CH:COLUMN_TEMPERATURE            	45
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 120
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Following data acquisition, .raw files were converted to .mzXML using
MS:MS_COMMENTS                   	RawConverter. Metabolites were then annotated based on intact mass, 13C natural
MS:MS_COMMENTS                   	isotope pattern and retention times in conjunction with the KEGG database and an
MS:MS_COMMENTS                   	in-house standard library. Peaks were integrated using El-Maven (Elucidata).
MS:MS_COMMENTS                   	Quality control was assessed as using technical replicates run at the beginning,
MS:MS_COMMENTS                   	end, and middle of each sequence as previously described. Lipidomics data were
MS:MS_COMMENTS                   	analyzed using LipidSearch 5.0 (Thermo Scientific), which provides lipid
MS:MS_COMMENTS                   	identification on the basis of accurate intact mass, isotopic pattern, and
MS:MS_COMMENTS                   	fragmentation pattern to determine lipid class and acyl chain composition.
MS:MS_COMMENTS                   	Metabolomics and lipidomic data were analyzed using R Package (R Core Team)
MS:MS_COMMENTS                   	utilizing the following packages: shing, dplyr, plotly, ggplot2, circlize, and
MS:MS_COMMENTS                   	zip.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	A.U.
MS_METABOLITE_DATA_START
Samples	CA24_59-1	CA24_59-2	CA24_59-3	CA24_59-4	CA24_59-5	CA24_59-6	CA24_59-7	CA24_59-13	CA24_59-14	CA24_59-15	CA24_59-16	CA24_59-17	CA24_59-18	CA24_59-19	CA24_59-21	CA24_59-22	CA24_59-23	CA24_59-24	CA24_59-25	CA24_59-26	CA24_59-27	CA24_59-28	CA24_59-29	CA24_59-30	CA24_59-31	CA24_59-32	CA24_59-33	CA24_59-34	CA24_59-35	CA24_59-36	CA24_59-37	CA24_59-38	CA24_59-39	CA24_59-40	CA24_59-41	CA24_59-43	CA24_59-44	CA24_59-45	CA24_59-46	CA24_59-47	CA24_59-48	CA24_59-49
Factors	Time:day1 | Sample source:pRBCs	Time:day7 | Sample source:pRBCs	Time:day14 | Sample source:pRBCs	Time:day21 | Sample source:pRBCs	Time:day28 | Sample source:pRBCs	Time:day35 | Sample source:pRBCs	Time:day42 | Sample source:pRBCs	Time:day1 | Sample source:pRBCs	Time:day7 | Sample source:pRBCs	Time:day14 | Sample source:pRBCs	Time:day21 | Sample source:pRBCs	Time:day28 | Sample source:pRBCs	Time:day35 | Sample source:pRBCs	Time:day42 | Sample source:pRBCs	Time:day1 | Sample source:pRBCs	Time:day7 | Sample source:pRBCs	Time:day14 | Sample source:pRBCs	Time:day21 | Sample source:pRBCs	Time:day28 | Sample source:pRBCs	Time:day35 | Sample source:pRBCs	Time:day42 | Sample source:pRBCs	Time:day1 | Sample source:pRBCs	Time:day7 | Sample source:pRBCs	Time:day14 | Sample source:pRBCs	Time:day21 | Sample source:pRBCs	Time:day28 | Sample source:pRBCs	Time:day35 | Sample source:pRBCs	Time:day42 | Sample source:pRBCs	Time:day1 | Sample source:pRBCs	Time:day7 | Sample source:pRBCs	Time:day14 | Sample source:pRBCs	Time:day21 | Sample source:pRBCs	Time:day28 | Sample source:pRBCs	Time:day35 | Sample source:pRBCs	Time:day42 | Sample source:pRBCs	Time:day1 | Sample source:pRBCs	Time:day7 | Sample source:pRBCs	Time:day14 | Sample source:pRBCs	Time:day21 | Sample source:pRBCs	Time:day28 | Sample source:pRBCs	Time:day35 | Sample source:pRBCs	Time:day42 | Sample source:pRBCs
L-alanine	6296896	6879823.5	6185062	7038905.5	6109573.5	7570522.5	7600925.5	5321501.5	6710206.5	7729937.5	7899263.5	7892217.5	7325942.5	8624388	7327728.5	7895150.5	10576196	9971709	9658101	9441760	11446851	6548865.5	7632440	9047767	8905515	9788242	8225344	9938477	5150626.5	5544124	6499022.5	6389258	5479866.5	7211059.5	6271996	6330965.5	8793081	6830705.5	8897219	8152835.5	8127334.5	10489841
L-arginine	174242.88	187426.38	236491.92	465501.62	349214.91	349603.5	490727.34	347974.81	310635.22	345244	260186.67	537086.12	465153.53	616593.12	669405.44	525746.56	621431	694892.69	627925	627921.44	687323.62	522032.38	348736.22	441578.97	406974.97	551437.88	527072.69	552009.56	683776.25	698404.69	520477.34	575546.69	725264.25	735364.5	820753.94	639176.44	499381.75	734455.69	571801.19	659429.19	721793.69	959498.56
L-asparagine	219763.5	180505.5	339035.91	274456.75	280981.34	302084.19	193605.98	258933.92	128420.34	155730.44	151010.36	81356.6	132743.23	79034.66	392637.59	321805.09	264566.22	320597.53	240962.58	251085.67	269123.22	368850.38	365602.62	278975	276168.16	210638.39	270537.03	315710.47	213024.55	287164.16	292970.22	237608.38	294703.56	262574.47	334064.19	293767.09	295856.88	237362.67	224727.27	242629.88	164684.19	179656.2
L-glutamate	4807605.5	5020258.5	4195603	5021431.5	4051663.75	4416316.5	4418302	4640022	3855292.25	3920252.75	3616461.75	2500262.75	2691954.25	2851363.25	6671547.5	6238318.5	5150985.5	4793594.5	4623606	4773081.5	5647876.5	6266294.5	5750877.5	4400612.5	4393765.5	3807915.25	4340152.5	3713167.25	5700003.5	5126132.5	4424199	4901630	4619364	4875679.5	4075704.25	6854508	6707917.5	6507655.5	5284663	5094820	4863172.5	4718777.5
L-glutamine	3159257	2293582	2519431.25	1551880.62	1239560.62	1501816.62	1047484.69	9356365	8558260	8163640	6009187.5	5482275.5	5018806.5	4401986	11570517	9445067	9505637	8069775.5	7975653.5	6818530.5	5869065.5	8385214.5	8928529	7861421.5	6740640	4879644.5	4785390.5	3610810	4723736.5	3552698.75	2549452.25	2086513	1512607.88	1507602.62	932169.25	10188295	11439052	7824056	8061881.5	6699499.5	6622790.5	5642156.5
glycine	662886.31	692192.81	691184.25	925311.69	767831.81	1035044.81	923012.31	505857.78	454057.12	535114	638743.44	821024.31	809001.56	1043411.94	627052.06	696341.5	911189.06	910801.25	952448.06	1152134.62	1358931.88	632340.81	672970.31	642075.44	752999.81	869678.75	1098913.88	1087053	478161.78	501917.34	551185.25	919126.06	877239	1044740.19	1123501.62	610776.69	648130.06	594268.75	765453	1004942.81	951209	1219170.25
L-histidine	1016363.5	861589.19	1314888.88	1431344.5	1348834.88	1414219.38	1408399.12	1374243.12	1319293.25	1681328	1650987.38	1730554.62	1817557.38	1692085	1672719.62	1456123	1857131.5	1668315.5	2063237.12	1763824.88	2129791	2023269.62	1922853.88	2506695.25	2180470.75	2033628	2542181.75	1776275.12	1358333.12	1656101.88	1535918.5	1797305.38	1911480.88	1715832	1661401.88	2013675.38	1901773	2262871.75	2196778.75	2199751.25	2085588	2537278.75
L-leucine/isoleucine	19066382	19725062	16506721	18852614	18230042	20433606	18289582	21881642	23366086	24274790	24025136	26586208	21076886	23785670	22758262	22816550	24555016	25330560	25485750	23766624	25329618	11556684	11883271	13237245	13785523	12930381	12440797	11871928	19634136	18696634	20082350	19776294	21414186	20094830	18251858	52980652	58018528	51559268	51517440	52970064	52569428	57990512
L-lysine	1571056.62	1940419.38	2024405.38	1989133.38	2131819.25	2315394	2055073.62	1895797.12	1919860	2461525	2395554.25	2377937	2129592.75	2378847.75	1898715	1903461	1892394.12	2053246.5	2176515.5	2029969.62	2377402.25	1345827.38	1289359.12	1443952.38	1732739	1217932.75	1539377.38	1866771.5	1641526.88	1704919.62	1726578.62	1707065.62	1864453.62	1616013	1833554	2454610	2270157.25	2396042.75	2202719	2625565.75	2847476	2802975
L-methionine	996018.19	756623.81	308824.84	213997.67	118130.65	101004.28	124611.65	1222932.62	810319	599370.56	330065.5	140384.73	57924.15	117291.75	1962545.62	1874481.62	1665600.62	1464152	1040857.81	521389.34	409986.62	1514914.38	1224777.38	801524.06	572515.25	274682.16	181000.44	152371.84	1218568.62	720835.69	321233.94	55599.58	109044.27	92873.73	96392.68	2209895.75	2010171	1445191.62	1319815.12	1056051.25	952569.19	782292.31
L-phenylalanine	66758416	56720132	68220008	83175072	82789712	94144120	79562392	90377208	99013672	131702856	129040128	139688304	99823944	123334528	82088832	73359240	84218632	95126488	95285440	107111752	109296616	69945768	65572956	74135584	96154792	67101120	89863624	83943016	62877200	85624600	85042504	78187576	82360480	103337752	81706368	163124288	174419440	131630720	139753792	174285936	154419136	177027904
L-proline	46264736	42858908	35777368	45539936	47706592	48995084	44163356	38553164	39232124	48893904	42445028	54656608	42324396	49950976	52901388	48683396	54573860	57092748	59927276	48705716	55319588	50255392	41169600	51104244	47297100	55892100	51562668	55788544	31890350	39870420	41075608	38478000	40774116	36147644	37573824	78782904	59230796	72089496	73513816	64086132	86230848	80002792
L-threonine	1354746.88	1888115.38	1611319.38	1841902.62	1608645.38	1838357.88	1715758	1606847.38	1533413.12	1794744.88	1904537.12	1630237.38	1993299	1928610.62	2418816.75	2363160	2829541.25	3111216.75	2932972.25	2623390.25	3471366.75	2502138.25	2514534.75	3214183.25	3062578	3515005	2900371.75	2921234	2131358.5	2408729.25	2559473.75	2756913.75	2500824.25	2701344.25	2250581.25	2725750.25	3250808	2629340.75	3228078.25	2967283.25	2307333.75	3655683.25
L-tryptophan	36549508	34388060	29454598	38989940	38754396	44208772	40508928	41878608	43989660	51538764	51238708	49344276	39407932	50095148	56663580	51755132	56154852	62049440	59956044	56330684	65362356	46455228	39877940	50100940	52586284	48592780	54884352	55931392	36933080	41803252	42812444	37667684	38832340	43750500	35011812	89665448	96032584	72251400	82591648	90286120	91129664	97454072
L-tyrosine	4287187.5	5056260.5	5518583.5	5032758	5086997.5	5369856	5051278.5	4943932	5618688.5	6285626.5	5899553.5	6993874	5983060	6508662.5	5352347.5	5631258.5	6185117.5	6312243.5	6791101.5	5910912.5	6292112	4852336.5	5441940	6111404	6433622.5	6070842	5803764	5992775.5	3751072	3872729	4332894.5	4271004	4339020.5	4359782.5	3387538.75	11926856	14103211	12566717	12908216	12202723	12542977	13442547
L-valine	32060464	37895424	36475340	42477056	31725450	37085148	31254822	44427828	40585100	45031344	52567172	43704316	43355816	45558656	38927692	37312876	33287950	39081284	41793728	42050692	43975972	19379358	18619720	17981026	18040288	18300538	18007960	19423090	21541358	23194598	24751344	24328242	25073328	23136848	24139840	40069188	43440216	40439588	40392420	41265092	40095700	41614788
AMP	8782472	8496392	17733186	17265170	22226862	24593672	29268970	6704008	5931264	11250092	14469747	23677714	24489752	26757814	8260589.5	7708570.5	8365596	10192245	17112980	24138118	25812240	8749461	6137090.5	11432480	17203002	17526382	23213038	31399768	6832152	9151933	15278996	16812716	15315740	17653818	21946292	8445504	12670073	17582670	21800078	30200274	36718080	33972468
Adenosine	143610.67	194517	193260.94	216400.19	171441.73	208268.7	346032.25	154719.28	99401.48	127027.82	184067.86	177459.11	204948.23	271396.88	183769.67	62053.07	199210.42	125859.48	202979.62	142846.28	312522.28	207904.17	161651.31	159639.98	360624	166553.23	135520.05	271892.09	160733.77	105975.93	170227.27	154364.14	229179.05	192619.39	65133.08	199799.88	197076	127399.85	339755.59	127561.76	352206.72	261714.5
Adenine	109691232	58070348	39431684	28806560	19945720	13295327	5959670.5	206974864	162619408	130141216	80219264	83352440	65538624	46591072	141008352	98391128	84003632	69392656	56226500	42921748	36374148	188732288	144092736	84041064	74266056	53121020	34096572	30078110	137850624	110729448	82609416	59388236	49188828	39167796	26612710	184828432	124719544	71920992	65394724	52031756	44821388	29324744
GMP	25330.4	27513.83	39952.36	41200.61	46141.29	38725.77	57548.04	37188.75	39473.4	45479.11	63295.21	62766.15	56482.62	69045.32	53800.79	49397.53	67065.03	70610.09	82094.66	100307.88	123851.16	29051.94	29916.64	45606.92	64115.58	54541.98	90102.23	92671.4	46301.42	47338.26	69169.14	53990.72	63158.22	81045.57	77899.9	56003.25	67161.82	79378.96	106265.81	114589.31	125059.44	115769.81
IDP	11778896	11309551	9194333	8189426	7744753.5	6605869.5	6105281.5	12667681	11671784	11001047	7147745.5	8544992	7150174.5	5763408	14550356	13047440	19397206	15443003	13545116	6761361.5	5856904	8935559	7862113.5	12259053	11926669	10933063	5925178.5	6073987.5	9666248	8048502.5	9853841	7488696	9106685	7100362.5	1363347.88	8991331	7261486.5	3574572.25	4857538	5140580.5	4228396.5	5599980
Hypoxanthine	764011.25	1061443.62	3185657.25	6517601.5	10933009	14890404	20106738	811159.5	501007.84	1183247.88	3771912.75	8105513.5	11968387	17819918	388996.84	868381.06	1917115.62	3986611.75	8149376	11970529	18167914	659162.31	491950.62	1801563.62	2958587.25	8602872	13832237	20973946	1317850.25	2475852.75	8308398.5	13974801	16651248	23832304	34749300	397781.75	544277.19	3833914.75	7180428	12524352	19766570	23011946
Allantoate	243809.56	243543.48	264255.59	252188.83	283274.91	399968.91	390488.41	258425.5	239450.75	314871.78	254624.17	328485.56	279601.78	322612.03	211575.83	183489.02	289491.12	293204.84	312552.28	136857.89	335558.16	194959.05	222638.31	244146.38	267849.59	274415.59	212991.3	282888.41	151346.69	113475.81	183487.33	216958.3	226575.58	162017.52	208372.23	197689.19	209247.48	199176.25	294706.66	224681.06	197887.92	279759.09
5-Hydroxyisourate	1010226.44	620901.56	693898.94	509468.59	477513	539824.44	442200.75	2221618.5	2150388.5	2111465.75	1601621.38	1638539.62	1559140	1184995.62	3413098.75	2564869.75	2709026.25	2237121.5	2842948.25	2450287.75	2460035.25	2969745.25	2742674.75	2653274.25	2131585.25	1897628.38	2025310.62	1510855	1518095.62	894594.19	677835.88	630161.62	520295.03	467866.09	364620.59	3425014	3420749.75	3063425	2474273	2211055	2154844.75	2202350.75
3',5'-Cyclic AMP	857851.31	611571.69	754380.56	840274.94	592676.44	866128.19	638350.19	1344697.88	1041862	1013571.44	1358369.5	1188221.62	1176593.12	834008.69	1072119	933272.75	705154.25	830074.31	921499.5	1095415	1072698.62	1384345.38	1094332.38	1510452.12	1409834.12	1289961.12	1047485.19	1137382.62	991757.5	865498	1014540.06	974879.19	700824.31	577212.44	551018.94	1514067.88	1399797.38	1621920.5	1535173.5	1414717.62	1460338	1537105.62
5-6-Dihydrothymine	5241033.5	5405332	4641763.5	5738304	5626616	5785685.5	5108669	663187.56	837256.06	810211.69	872824.5	964116.31	796720.75	1113190.25	1524655.38	1524701.5	1442609.62	1726342.12	1889160	1700284.88	2073854.38	1213704.38	1526036	1196614.5	1372831.88	1461712	1531339.12	1463532.62	1267937.62	1659388	1721831.62	1672679.12	1763473.12	1778637	1774675.62	3040294	3295624	2914345.25	3556214.75	3032751	3824239.75	2992479.75
Nicotinamide	3930153.25	5569465.5	4867938.5	5947313.5	5986226.5	6223322.5	5777451.5	4540600.5	4782693.5	4915167	5397569	5522818.5	5365960	5648662	4024061.25	5210271.5	4793695.5	5547427.5	5400177.5	6169853.5	6794129.5	5724114	6601691.5	5978520.5	6338845.5	6857663.5	6763048.5	6685520	6267852.5	5767204	5680852.5	6637625.5	6877694.5	6506626.5	7774905.5	7872253.5	9503712	9339921	10039063	8342712	8754192	8644027
NADPH	357547.91	632408.88	91012.94	162151.2	191474.12	325824.25	381983.38	210908.25	257096.67	227786.86	100438.56	74779.29	116277.12	383980.25	380020.12	391155.12	612258.25	76695.97	335056.16	197354.25	164208.14	444228.72	493400.25	157376.91	102841.38	232364.52	121695.9	588334.19	121658.26	346455.34	287302.03	203385.48	107711.47	361077.41	222504.7	374499.72	356971.03	257871.8	21337.23	318998.78	182220.5	104447.15
NAD+	353896.91	404071.91	403920.47	240686.38	292780.62	209151.73	195142.25	108641.66	131344.02	64926.44	223799.42	31242.52	56664.95	65605.27	402718.66	379673.62	322537.69	278293.16	463375.12	276476.91	324634.16	0	39619.34	49371.5	0	0	0	22968.46	381063	623620.31	500782.09	507813.66	331978.22	206479.11	228054.92	15043.62	0	0	0	0	0	0
2-Oxoglutarate	8634660	6416542	6434504.5	6122626	6552298.5	6180035.5	4668140.5	7357196.5	6991249.5	9825681	6983525.5	6060444	4806842.5	4144060.25	9641427	7701606	9331579	9638575	8104052	5346454.5	4705691.5	8737437	5749206.5	8076996	8801125	6251849.5	5737780.5	5383296.5	7015135.5	7254028.5	6858536	6314542.5	6532940	6962149.5	2756588	7843240.5	7251050.5	4614360	4502861	6244865.5	4939185.5	5721485.5
D-Erythrose 4-phosphate	227577.14	290368.59	139973.19	253878.25	129230.69	143934.38	180151.67	313868.22	259126.17	352544.41	214491.38	87932.22	127761.62	321432.22	310964.34	308345.84	243459.75	220956.38	182964.12	322377	242690.88	336600.25	220253.42	349484.16	350349.28	341155.25	193213.14	170491.86	318075.72	291614.72	257045.3	242060.48	316023.97	339411.75	191506.7	250994.5	345687.81	365320.16	280431.19	314743.84	259455.98	190164.19
Glutathione	91415896	23003926	28773058	17476188	18625492	16020429	16542861	34972472	20622834	13920203	11444421	14148381	10923976	8959789	25280016	26121058	16115679	14202299	13229525	12229449	10790643	58341012	25577166	19791330	28605552	20537784	17052968	13159723	103248472	34954004	26065870	25564328	19027658	19037032	14141131	130285336	79873096	63235764	44079852	58009796	51445940	46736236
Glutathione disulfide	5415023	7276429.5	5533871.5	8851209	6207068	6800144	5824693.5	11919963	4714683.5	6909424.5	6315893.5	13448469	12020187	13438816	9622279	6277672.5	7277313.5	9270175	9308201	10979195	10397393	52862716	25415376	25001498	29786894	25942464	25815538	32892824	8636490	4928675.5	4035492.75	3864624.25	3005520	4121561	3565296.75	36369848	45520544	35017356	33022864	40071680	41530784	32551696
5-Oxoproline	4016128.75	6892276.5	11545277	13745239	17670310	20798410	24098930	2233232.75	6176210.5	10438218	13816652	16923690	16535373	23165474	5256789.5	9192663	13129413	17832828	20167846	25285366	31616666	2533188.75	6098781.5	12098640	16300711	16961174	26613958	29381530	4431356.5	9904919	14400525	18693670	18562678	26200874	24203254	3467936	7248632.5	10907275	15220181	18516488	22277946	27599416
S-Glutathionyl-L-cysteine	0	98990.87	143418.11	208208.17	263925.34	320665.97	520867.16	45859.52	31963.26	26229.61	150176.7	469118.47	762814.56	822856.75	135761.88	104255.79	152314.69	312460.34	500060.47	483074.16	586820.75	255543.17	115537.38	160993.36	418224.72	507168.25	772715	1691076.88	50553.54	67916.03	223204.62	196079.48	305859	320325.53	422696.91	192761.12	480299.75	717648.75	1130406	1366077.75	1811619.62	2513521.75
Cys-Gly	174346.3	72361.57	70753.17	45924.08	61775.95	54126.33	52790.64	126395.41	75888.15	51577.5	37262.58	52259.32	38239.16	13688.91	59767.48	87760.21	61842.88	43369.03	30131.4	53186.95	52546.6	149766.42	125743.9	42110.72	90831.37	73539	65824.01	67693.6	307253.72	119784.73	118810.34	115674.06	107776.35	93433.43	56182.97	369722.59	272507.16	163021.7	194514.38	199482.98	155388.8	130386.16
Dehydroascorbate	10410853	9188487	8615088	8326554.5	7886533.5	7412116.5	6188806.5	10936551	10295940	11672968	8358084.5	8154042	7636646	6526724	11236392	10343012	12106360	11790840	10013451	7278899.5	6236652.5	10735165	8212696	10532795	10847223	9544729	7214810.5	7233193.5	9302275	9372361	9031469	8343368	9167731	8772971	3932511.75	9732051	9675540	6899920	6806039.5	7581546.5	5992849.5	6767008
gamma-L-Glutamyl-L-cysteine	120475.16	91646.12	85380.23	96996.21	90360.68	95188.12	90941.55	61467.34	45514.36	35116.21	38625.99	87502.71	77547.47	73137	93918.34	76913.66	15209.8	74421.43	32520.4	55134.03	49106.23	31631.96	53890.88	46824.27	62139.78	68398.6	68298.41	69053.5	102986.34	101906.93	117489.32	94509.59	77001.94	94435.54	75883.91	122219.38	165629.92	117548.6	139848.06	190350.56	186966.77	282857.31
gamma-Glutamyl-Se-methylselenocysteine	228834.02	34383.58	51279.82	73724.56	62769.57	77030.38	95760.23	154441.95	115434.62	66179.12	113113.77	42406.18	97796.47	119247.46	33171.46	8108.35	5838.39	6720.59	10327.44	67343.81	165088.88	67769.71	129044.82	30385.26	29981.29	41846.27	58888.74	190217.56	94817.87	26063.1	21340.12	34227.43	16395.41	93519.91	223578.5	155395.75	169106.55	164136.3	153143.45	184613.25	162477.78	256451.8
Dimethylglycine	1553357.88	1521368.88	1358274.75	1700120.38	1760762.62	1823611.62	1773035	1425778.62	1280080.12	1910842.88	1762515.88	1973605.38	1634859.62	1758950.62	2097872.25	1981551.38	2489331.25	2523367.25	2605349.25	2645902.25	2677549.25	1132566.75	1208696.88	1187843.5	1206155.88	946367.19	1273268.88	1239488.5	1015418.44	1325588	1231535.5	1466119	1570814	1188307.12	1279583.38	2944405	3383664.25	3203402	3154062.75	3757546.25	3380721	3299094.25
S-Adenosyl-L-homocysteine	917877.44	716591	917168	888789.19	936047.81	878227.56	668295.88	547635.06	650748.31	904647.19	822876.5	1362382.88	1551965	1404729	790520.44	1008348.69	918678.19	827269.06	962310.25	1294503.62	1222354.25	921739	1120274.12	1314900.88	1021171	1298443.88	1516527	1442724.88	695684.56	828042.81	1128386.88	985937.31	916361.94	1050187.5	987174.81	910481	1225958.12	1139524.38	1502786	1491941.88	1940220	1782827.38
S-Adenosyl-L-methionine	888214.25	1277716.62	1629956	1884762.38	1555434.5	1424858	1110894.62	549292.81	1223061	1500035	1494674	1572168.88	908326.56	996658.5	783492.81	1192028	1312209.25	1398935.5	1838680.12	2257772.25	2262492.25	550642.75	1361201.38	1696133.5	1919456.5	2086830.62	1516424.62	1275159.88	1364151.12	1893524	2245347.75	1969224.38	1735258.38	1036134.5	1062439.88	706110.31	1324412.75	1862849.62	2210381	2209982.75	2508309.25	2675555.75
Ornithine	1446140	1631413.62	1709077.38	1760649.12	1955523	2096371.5	2120184.75	1458449.12	1383103	1770961	1498922.88	1799368.12	1483635.5	1814381.5	1202166.12	1415252.12	1565135.88	1449412.38	1544313.38	1791657.38	1824106.38	1298150.5	1151776.88	1409680.5	1703571.62	1428196.12	1525330.88	1643337	916188.31	1068754.5	1084268.88	1206365.38	1204440.38	1299370.38	1309741.12	1254880	1299210.62	1309589.5	1282880.12	1491613	1592166.62	1689824.38
L-Citrulline	908027.81	1037993.19	884807.69	1146897.62	706110	863172.06	860329.31	1221844.62	1401876.62	1363957.12	1541764.38	1235486.88	1209370.38	1306372.62	1277179.5	1535983.62	1352560	1335643.12	1536071.38	1439928.62	1517681.38	1783168.88	2037551.38	1895938.5	1943833	1898255.88	1956696.62	1672826	1331005	1052825	1070423.25	1184183	1196273.62	1061842.62	1058649.88	1164365.12	1028614.69	1223548	1104649.38	797907.94	1045757.69	1055359
Spermidine	6964918.5	7994980	6543752	7467809.5	8444977	8039247.5	8493855	4800176	4891528.5	6372516.5	6526985.5	6648668	5822832	5866202.5	5542874.5	6181158.5	6524945.5	6251122.5	7031893.5	7109906.5	7265485.5	5386542	5378825.5	6854008	7133331.5	6980894.5	7458797.5	7293246.5	7727380.5	6414489.5	7217922.5	7534797.5	8145412	7343480.5	7990413.5	7193338.5	7400858	7058394.5	7612442.5	6759314.5	7443760	8046284.5
Spermine	10414217	12771965	8628068	11661468	11407027	11907053	9217294	5398584.5	5374482	6380702	5134534.5	5474233.5	4388806	4753355.5	7663415.5	7434668	6286561.5	6686352.5	7075517.5	6971560	8408523	13240293	12865412	10505052	13331049	12877227	11335604	12644887	7893222.5	7867316.5	7752302.5	6767658.5	6946123.5	6961900	6828631.5	9997883	11807121	9681787	9874028	8952492	9050288	9577429
alpha-D-Glucosamine 1-phosphate	1164728.62	1455976	1061119.12	1194277.62	999421.44	1308311.12	1078023	1507032.88	1507288	1442237.5	1557695.62	1288423.88	1344783	1096160.5	805762.81	1001842.5	765952	759095.25	880233.5	974595.56	1058335.62	1221241.62	1325380.25	985057.56	1151354.12	1026468.25	1097197.88	898614.5	1421006.38	1288980.88	1378583.62	1091497.38	1087237.12	1072636.88	1238959	1763352.12	2290112	1754298	2038876.12	1561345.88	1396633.12	1320681
CMP-N-acetylneuraminate	427076.38	627993.06	341612.88	552480.69	557956.75	399744.03	402296.5	1101703.25	309560.97	534576.31	374509.59	1046940.75	1122967.88	612704.81	761477.31	540204.19	355663.84	459527.66	489841.97	769645.75	631670.44	3806078.25	1712120.38	1788056.62	1557260.12	1672622.12	1522507.38	2045095.88	645120.5	357115.5	255530.67	155343.19	108428.85	231680.33	214591.5	2073583.62	2822325.25	2341090	2180450.75	2399999.25	2837741	2296481
Phosphocreatine	40147.44	38192.28	20877.74	27476.4	22335.89	15001.27	19086.82	26351.9	20100.6	18145.88	16757.86	17010.74	19594.36	19313.67	74128.62	90225.72	93979.84	61917.18	109475.88	79887.49	75630.63	29254.54	51903.94	57078.71	35444.52	20174.75	15608.28	21023.28	17829.07	10401.17	15374.21	12985.93	18302.32	3688.44	5979.83	22162.27	30544.95	26708.21	12581.12	14947.4	32957.74	12329.52
Creatine	93717992	101484992	84550280	106327928	88994504	99246760	95826496	82616504	106764328	104744040	113881704	112272160	114265128	128682376	140927792	132634432	133397720	121017016	134511632	140848944	161015824	117344776	130875640	126452312	129115432	128548104	135353616	124129848	89506712	116543528	111628096	105946440	105568896	113642560	113163712	121847592	136652512	136996416	124279896	127009400	136452848	111850848
Creatinine	10983534	10981677	9765998	12145025	10500953	11941308	9630495	10301023	12259903	11494391	12127043	12770927	12025313	12463211	13730712	12079793	15422648	13353943	14002003	12976083	14363735	9969993	10228347	11548224	12739901	12055380	10346005	11281327	10460037	12248253	12570819	10637308	12282519	11587392	9958632	10985631	12616043	9781079	9777401	10509708	10867691	12071405
4-Acetamidobutanoate	123133.59	63771.46	43872.45	67289.82	22010.84	72488.34	117697.75	127759.82	0	66402.58	43294.77	47606.62	37682.66	34581.4	57861.16	65245.88	50317.44	57877.64	75139.95	56869.04	36868.34	1104653	1161339.88	1032789	947205.81	1073504.25	1209919.12	970714.25	146615.2	132143.7	164018.7	286662.69	268438.75	157204.89	232186.89	65822.54	31221.24	36119.64	178005.17	0	60439.81	63639.92
N-Acetylornithine	60633.23	150702.42	94442.6	158379.02	97020.71	73868.42	133335.31	90480.63	71329.05	111785.98	136700.45	95908.18	72801.45	98252.41	53691.83	0	84858.66	98685.68	46431.41	76079.13	91491.1	376462.91	290466.25	177109.31	293242.28	184851.7	320074.84	243436	377222.72	450547.09	334571	305603.16	358033.12	233260.19	392981.97	165994.92	329142.47	426909.22	383086	348532.28	406274.38	274173.78
trans-4-Hydroxy-L-proline	328249.16	290406.22	294465.91	360608.66	304025.41	372807.59	318075.78	225328.19	384819.91	370544.16	387954.12	320763.41	209139.94	423129.41	235052.3	313071.22	366316.66	363734.84	371413.59	399927.12	360105.5	452676.5	437434.34	391124.88	390547	408269.22	418075.47	411804.28	454609.91	403375.22	387928.47	383967.84	442054.09	374399.53	347196.5	171122.39	237956.39	171187.3	221645.02	245477.42	224557.2	262833.62
Pantothenate	305072.81	206185.27	200828.2	255614.55	318125.28	287423.91	265947.66	1612922.12	1536940.38	1470291.12	1535834.62	1651371.12	1700228.5	1741749.38	363122.5	387050.59	387511.16	447204.16	563412	572638.19	615598.19	1892699.38	1505805.12	1503882	1618264.62	1712249.38	1516864.12	1688332	985834	745624.56	631287.31	715389	843834	1010002.81	1008819.19	1753339.12	1898769.38	1561854.38	1545416.5	1290049	1284638.25	1459235.12
Pantetheine	171991.7	146468.56	150941.67	160557.62	244963.69	311980.25	211857.14	91102.87	85048.98	158025.64	156779.27	194165.11	159832.52	245319.62	99051.24	107390.22	107141.77	101891.34	177199.08	165972.81	266847.16	99999.66	113814.85	111878.44	160122.3	152978.12	180571.05	265394.97	70532.27	120638.16	104467.76	128936.38	154818.77	204761.86	399095.53	69865.57	131963.67	189381.25	108430.48	182306.45	198440.3	198278.7
5-Hydroxyindoleacetate	198287.88	199243.08	125134.31	220072.42	190792.38	200524.3	152250.48	153303.17	156290.2	162175.38	173476.81	184499.56	126366.28	152682.95	202531.8	152685.41	180041.56	189500.06	174708.59	247665.5	221844.3	131759.05	153661.98	88339.62	139774.98	137970.33	149197.38	176028.7	145785.31	148393.52	163366.42	105637.62	96890.1	130488.5	99416.16	340832.97	363087.78	236068.38	276061.78	399265.97	372656.25	329516.31
6-Hydroxykynurenic acid	226424.45	97175.63	283362.59	390116.25	499574.84	663260.81	815894.69	78595.17	175891.94	190930.62	298003.47	404085.5	627196.56	805804.31	72526.73	188074.98	414668.09	424284.62	793959.56	1011512.5	1352617.62	56476.08	217360.2	329051.91	460070.88	586860.19	751038.06	1368288.88	184054.69	287887.38	386433.62	634856.81	604631.38	923589.31	680222.94	307309.59	222578.88	312413.81	533243.06	524934.75	883586.81	806067.31
5-hydroxytryptophan	914440.56	1420693.88	1442716.88	1833143.38	1476282.88	2074587	1636365	905696.56	1303249.12	2141212.25	2447212.5	1578080.12	1280238.5	1451824.88	1308788.62	1340178.62	1324690.5	1517172.88	1658181.62	2273303.75	2242099.25	770518.19	1638348.12	1414928	1834856.62	1413157.62	2158850	1794281	574237.62	1479855.38	1535779.62	1687499.12	1487574.62	1844981.38	2101825.75	1084503.88	1540623.12	1247390.38	1614278	1476187.62	1751747	1804900.38
kynurenine	917719.75	766502.69	814957.06	990381.75	827834.06	1008913.19	882701.5	633742.69	723862.5	760184.75	823328	873002.5	649752.94	669781.81	828241.06	724341.75	833707.69	1007048.94	860651.19	1033259.5	987579.06	719283.81	495298.16	719102.31	849040.94	543732.44	777008	688637.94	562923.31	664679	674105.44	580026.5	634018.12	655280.75	535032.81	1736527.62	1786261.5	1410515.62	1640592.12	1666532.88	1509804.38	1675195
Anthranilate	3022236.25	2919683.25	2471045.25	2965932.25	2290601	1844938	1896886.62	848565	961170	801359.81	858714.94	825140.19	855472.44	932377.69	2184848.75	2487172.25	2259806	1567516	2138978.25	1992096	2177513.25	2257902.75	2208599.25	2002338.62	2010384.62	1933843.12	1719533.88	1992565.88	425929.88	526146.69	490363.34	575564.19	460583.5	562934.94	447739.53	526529.25	616964.31	798130.5	928513.31	781292.69	809304.19	860852.56
g-Oxalo-crotonate	111858.35	308302.69	1086398.5	1745135.5	2067865.62	5240962	5724002.5	121486.62	214978.08	300244.66	1037665.31	2144296.5	3882326	6715695.5	151520.92	202817.52	611548.94	1717209.88	2393656.75	3426433	6472782.5	82337.8	126695.21	503616.09	913741.19	2728230.25	4417525.5	5012410	426215.5	767475.31	2259502.75	3607925.25	5710359.5	7775212	8431441	73400.91	77610.27	833987.44	1711010.62	2949484	5262421.5	6067368.5
8-Methoxykynurenate	41852.81	29286.52	93506.57	167395.34	135615.8	255962.23	297463.38	0	4647.67	30943.53	111861.38	177837.25	197407.45	275331.22	23923.49	21821.95	92884.95	109231.47	150515.23	267860.03	248330.36	4560.52	9684.93	76465.18	113605.85	225507.95	281979.41	295808.88	0	36671.03	100178.31	130001.19	183847.83	203746.62	204424.73	0	3015.66	34703.71	102871.66	145625.25	216123.23	218281.44
Serotonin	5061.19	7315.73	3420.9	9194.63	6596.85	5254.37	3869.07	3573.48	6562.59	5710.11	19731.57	5538.22	4217.8	3627.26	1135170.5	1397866.38	1468541.38	1475145.5	1798493.38	1355685.25	1347945	516781.22	534157.44	616218.06	627976.94	689080.81	560694.38	605343.38	49447.34	6313.17	5062.17	5019.42	5107.82	3043.39	3250.84	6066.36	18327.26	4380.23	5724.23	4092.11	4177.41	0
N-Methylethanolamine phosphate	907353.81	825585.81	1030358.06	1103840.12	1177897.88	1142335.88	616930.44	1240820.12	1179629.12	1394092.88	1286618.62	1381250	1609839	1356497.12	503495.47	733765.31	1182056.38	946288.69	732518.06	607272.06	999418.81	406624.16	472056.84	479106.78	641311.44	1100508.5	690055.5	1049335.5	500013.88	768696.06	646224.94	766439.06	1148929.38	581110.31	521081.09	665409.25	795757.06	855111.5	1223577.88	909460.56	811966.5	850751.5
Sphingosine	719944.81	1436424.62	2180047	2579271.75	2738070.75	4399543.5	4373016.5	481513.12	756142.75	1078281.38	1692012.88	1907911	2616708	2859627.25	363950.47	2503525.75	4458580	5589054	6606827.5	7802148	8985513	1027194.56	2253029	6323041.5	6803580	8257264	9498073	11834387	567056.31	382252.25	507690.88	946225.25	926487.5	1043891.06	1406705.88	1322672.12	1131140	1178424.88	1172778.75	1853551	1710700.62	2152762.25
Acetylcholine	13923288	14931397	12268743	16700151	13055792	14946751	13457379	12774064	13082849	12576684	15157416	13428715	13979576	15176724	7882201.5	10064233	8580489	8936205	9250087	11617381	11132001	8163086.5	8779453	6592841.5	8378057.5	7681898.5	8472362	8356271.5	6415444	8758229	8025685.5	8517945	7222358	8130984	8979787	9656041	9876132	9108653	10951159	9970063	9687740	7603202.5
Choline	71851816	62076148	68203160	69378976	68097752	68155200	75753232	25680768	22022002	23293618	21567380	23442326	27026048	26204618	36645372	34284412	32722966	38666240	38724628	42608500	39937660	27307238	22479768	24313248	26983968	30176480	29877310	33748852	39481568	38250948	36134084	44420124	41372320	41111328	48343524	30034922	31622058	31557190	29900074	33822908	29800000	33117766
L-Carnitine	26606960	26650826	24674576	26845782	21375506	20738230	18476040	30949088	30639834	34781388	27367290	30105942	23435406	22179850	34787376	29235184	31472802	26687968	23750198	21910198	23579770	28254826	24959344	19314096	24593694	22571134	18359510	19976680	24265062	28442304	26934728	18903328	22884902	18217276	17182632	35877324	36950324	40682464	40453840	32239882	35368460	35837060
acetyl-carnitine (acyl-C2)	18043862	23029374	28802104	37545860	38628064	47506512	53572800	15692451	25640568	33148122	41697360	43850688	54085376	60741260	14134144	12490709	15639924	23005838	30952288	42781204	51825328	30168778	34723748	44522928	49587648	54833764	66350128	65420204	11610259	9979783	12332653	14796739	19081982	26731792	25925726	66310732	73738984	61743092	84025792	92668504	102847136	117575648
propionyl-carnitine (acyl-C3)	11563245	11982823	10040203	11062920	9547422	12535712	9775467	10748603	11826723	12054645	12165657	10970636	8430796	9536071	8183589.5	7340928.5	7265942.5	7427109.5	8007138	7721774.5	8748781	4590179	4441282.5	3944016	3819740.75	3789712	3574186.25	3689307	6452459.5	6573797.5	5621052.5	5471993	5362600.5	5433646	5748831.5	20506230	18485708	16258533	16941958	14199151	14647480	14414076
butanoyl-l-carnitine (acyl-C4)	2295907.25	2604272.5	2049664	2471269.75	1893110.62	2466260.75	2146217.25	4142191.25	4177597	4928936.5	5121604.5	3790249.25	4331576.5	4496522.5	5458827.5	5053939.5	5605505.5	5793505.5	6258988	6516230.5	6792800	1332368.5	1311691.25	1356233.62	1796678.38	1592218.38	1690818	1484872.88	2376229	2415340	2154790.75	2049288.38	2059634.38	2064785	2727083.25	5286378.5	5296107.5	4767934.5	4923726	4567585.5	4418542	4304665.5
acyl-C4-OH	5169037	4614495.5	4401945.5	5036470.5	5098641.5	5472682	4058166	1780008	1871057	2127856.75	2154343.5	2261069.75	2024589.62	2346870.75	751462.25	1051416.12	900387.19	1072329.62	1194822.12	1044809.81	1334763.88	5007453.5	5235182.5	4375653.5	5294178	5303889.5	5450289	4775569.5	1603811.38	1562243.62	1494892.62	1707430.5	1601244.62	1522282.5	1893320.88	2454706.75	3211551	3601065	3683479.75	3033735	3498920.75	3298170.25
acyl-C4-DC	4686376.5	4296671.5	4191370	4669563.5	4476748	4137756.75	3866676.75	6371172	5764112.5	6316779.5	6002321.5	4753380	5749713.5	5560434.5	3133039	3108366	2454685.25	3040846	2285813.25	3569582.25	2813745.75	4689106	4002253.25	4720119.5	4289706	4316586.5	4264500.5	4507701	8919781	7804484.5	6141304	8225134.5	7386218	7176511.5	7248280	2378270.75	2149460	2383242	2619305.25	1828183.62	2615420.25	2456933.25
acyl-C5:1	201659.48	216208.25	106806.68	181275.67	133725.98	222499.39	125875.84	204932.81	225761.38	266244.97	239635.55	208558.62	93752.43	184649.48	131121.45	147052.44	101447.59	185270.38	70978.63	156211.14	182004.39	57619.48	57503.89	30524.52	9799.47	70517.74	87985.65	34222.49	158593.12	89899.73	62205.21	89182.65	123983.27	117585.34	59594.52	146623.75	177603.88	265135	128568.7	175125.55	245264.5	280361.91
acyl-C5-OH	4025360.75	4094980.75	3558151.25	4180989.25	3923078.75	4975626.5	3751259.25	3025393	3481555.25	3558428.75	3735370.75	3798268.75	3427807.25	3514960.25	3185545	3133446	3274164.25	3389406.25	3625036.75	3903163	4707923	998834.5	1050314.5	983814.19	1030593	1079828.62	1060280	1218111.12	3571598.25	3901767.25	3379080	3687748.75	3765418.75	3811024.75	4578973	2863882.75	2342629.25	2225892	2575039.75	2181268.75	2492111.25	2483403.25
acyl-C6-DC	252822.48	250678.42	290916.16	272392.09	245978.8	244368.7	223397.98	175163.55	197849.11	270655.38	194042.05	279284.41	181902.73	250733	194302.42	226692.02	208563.42	314035.78	259786.2	207908.67	268993.34	158400.2	158095.5	247898.33	254487.88	274027.59	248321.38	203787.94	177524.14	220361.31	189862.3	160210.67	250371.52	288318.34	215649.73	234327.17	222972.08	223542.56	225388.77	265236.28	189734.38	208407.12
L-octanoylcarnitine (acyl-C8)	166510.55	223436.75	177769.38	194284.06	155901.75	271423.75	211882.92	388857	457754.62	542297.81	524228.25	493677.16	560376.56	583095.94	457891.91	606098.19	654593.81	721040.75	714071.69	621797.5	758394.69	613977.06	960944.25	1242313.12	1356716.75	1388291.88	1491901.62	1440777.88	245765.42	325623.47	388892.62	462141.09	438890.62	404466.34	463156.25	570443.75	899893.06	684752.44	763530.25	863630.5	817202.19	934241.69
octenoyl-l-carnitine (acyl-C8:1)	871296.44	743737.06	800013.81	850547.25	910303.44	862130	782295.56	1029867.75	1093227.88	1284726.38	1302482.62	1411423.88	1136780.12	990653.31	713567.31	793483.31	898906.19	765545.69	827948.5	779871.75	780704.81	711894.81	657408	978389.69	1188310	1049881.62	936446.19	843798.31	680564.62	818250.75	714563.69	610999.19	620020.69	708627.31	528467.56	714945.81	987390.69	702045.81	747364.75	737861	869446.56	795524.19
O-Decenoyl-L-carnitine (acyl-C10:1)	272958.38	246622.7	214406.75	249484.31	258424.25	259071.42	259707.27	332640.78	307433.12	345105.62	409476.5	431701.59	364272.97	357166.41	696709.06	556662.69	705295.81	650911.69	682335.69	489623	556048.94	702553.06	781280	794444.56	892607.19	942208.56	632246.25	635766.06	294325.59	311388.03	326641.97	282074.88	390913.34	338479.91	325412.81	636637.88	684363.75	550566.94	693142.06	617392.25	626093.62	620371.44
O-dodecanoyl-carnitine (acyl-C12)	843743	1052103	985884.19	1396225.88	1217187.12	1143334.5	1090707.88	484944.34	544337.56	711100.94	1072862.62	1157700.88	942460.44	1066416.75	593471.69	1034377.69	1401928.62	1699547.5	1889527.5	1874959.38	2259868	691921.12	1339695.62	2007193.38	2854787.25	3944128.25	4316104.5	3678012	738136	757766.31	869212.56	982559.94	1007820.31	1075308.62	1236679.75	1023923.69	1426863.12	1194757.75	1385946.62	1186143	1381041.5	1399107.88
O-dodecenoyl-carnitine (acyl-C12:1)	182997.25	195080.38	140218.16	120992.79	91528.41	119652.22	86787.91	206290.25	140124.5	201463.27	208279.31	197473.88	152889.86	145011.62	510273.97	338438.97	441954.12	499567	276703.25	305277.88	290867.41	304637.38	344381.91	345255.09	348514.41	384444.03	324736.78	278220	131034.84	145315.89	144425.08	153817.5	186861.86	133432.7	96268.44	399546.84	502257.25	340796	373213.62	364439.09	323614.88	322725.34
O-tetradecanoyl-L-carnitine (acyl-C14)	17541698	29911466	27187454	35997652	31259238	32688146	31450800	12914647	17295702	17804696	28488554	21622714	23890886	27576240	11204975	25432630	34271316	43802772	59497900	71739256	73924448	9838904	22176992	28836938	39206084	43262292	39402032	42581904	7570657.5	8289204.5	11295021	11056984	13341411	11413995	16421457	20111266	22345308	22062990	24733434	20254200	22075972	22536152
Tetradecenoyl Carnitine (acyl-C14:1)	427102.34	373794.91	411594.12	459147.84	558032.31	607566.69	380055.75	675467.25	811241.31	828267.81	1274482.12	1214181.62	1505887.38	1313989.62	1168668.5	1098603.62	1334801.38	1628769.12	1669852.38	1471916	1801337	1353287.12	1747113	2133609.75	1947308.38	2822854	2495965.75	2730241.25	470472	570737.81	697761.12	935556.19	1267721.25	1325714.62	1374938.5	1562758	2341617.25	2255032.75	2238050.25	2072014.38	2382958	2410081.25
L-Palmitoylcarnitine (acyl-C16)	193612096	276753952	250388544	267358320	251087952	312637728	309701856	176454016	154746384	122930920	151663536	146031792	216539392	188758016	110616856	148944176	238320848	236264528	289858592	353401664	365542144	85369944	156026304	199018928	260743632	314265536	300615648	351426688	67238376	81190768	103389016	128496512	158552944	165853296	257592368	134238064	181163792	154841760	150198192	177464624	166974288	207954752
Hexadecenoyl-carnitine (acyl-C16:1)	6268863.5	7498190	6244322.5	7662943.5	7760158.5	7775688	8215415.5	5934998.5	6975644	6784057.5	9530001	7614739.5	9870974	9192823	8719807	9551781	9179478	10020234	12508496	14993291	12789404	9824921	10267862	10349457	9998968	12359275	10259698	10328463	4142545.25	3106654.75	4781718.5	4845371.5	5266197.5	5557996.5	7826562.5	12759548	15011872	13401040	14427279	9240943	11097709	10696599
Octadecanoyl-L-carnitine (acyl-C18)	84495576	76015936	68556784	97695896	98537024	108366312	81253928	79668648	92006104	165066720	101235480	114245120	115558080	100856072	45826352	55567692	44291684	58283348	65549972	100983304	67657320	38329232	43253624	46420108	29992902	59144764	93550552	78533416	23750634	43368244	54480236	43520832	36788984	58691316	59736140	91713784	95323240	68874248	125314472	62618588	54691008	113152576
O-octadecenoyl-L-carnitine (acyl-C18:1)	131664152	167353456	160461040	197195520	144893264	197314176	212141696	184501008	116212352	162144896	150814640	133051512	126348608	148755712	144111504	119429960	138460976	101622600	118074688	81113272	113452704	130518424	108959072	111159360	110459672	99447328	96388104	103480776	95247680	102087192	122796904	87347712	118482776	129440128	165060144	190634688	245276304	197021648	167861888	222080464	206846592	189994624
acyl-C18:2 (Linoleoyl-CoA)	114942272	89475008	70517440	86165792	80821288	86837472	99114040	96166056	83012632	52209300	59011796	57101284	86251984	74895200	43047556	54346048	55268244	49223540	59651692	53099060	61846468	95512232	63446144	65514948	58586044	52994548	50560580	57122932	77337824	39666272	47056288	54911092	54003252	45647732	57711508	122919328	129823712	104780864	105494592	88796464	88817752	95472472
acyl-C18:2-OH	10174674	17734270	14604121	17132518	17230626	21404614	17792142	4722315.5	9241539	12478928	12512869	10202702	10016021	11659032	8600542	7563029.5	7816641.5	8119098	8705523	10342447	9057999	3299031	9818945	8503818	8901946	7893268	8006186	7377280	2877143.75	7534074	8858993	9229629	9683749	9231653	11754835	1601149	4306134	6864944	6452053.5	5908196	5958632	5125862.5
acyl-C20	133406.5	46384.76	72681.99	84717.84	94987.59	122848.73	71350.97	95141.19	69390.95	30795.22	75515.21	82110.38	38499.99	79203.91	143759.95	80961.7	38355.45	60408.69	100829.29	193071.06	103853.12	91159.09	56417.33	41213.88	92749.94	35639.08	87086.43	55790.85	57752.69	83961.04	83224.36	59690.91	47331.52	43471.43	41222.71	110382.13	68652.45	32451.68	97335.22	120570.56	95297.19	34272.2
acyl-C20:4	4047227.75	1536504.88	2543441.5	5183098.5	5389326.5	4990739.5	7006272	5948650.5	5666932.5	4092364	7119317.5	17117740	27685296	21477378	1232332.38	2500465.75	4530546.5	5701958	8183824	8395441	9094231	3199122.75	1697084.38	1958194.38	2583929.75	4085827.75	4108811.25	4218327.5	4092673.25	1452918.38	4160528.25	7592616	7686304	7845850.5	11942708	9697104	17626620	17503694	27014808	29673130	35837732	44976756
Biliverdin	385369.72	242407.95	120135.96	108217.52	34963.73	35944.88	0	476281.53	553130.19	356153.41	192352.36	103586.79	118878.75	17808.78	422618.41	547449	400560.38	251563.56	115705.93	102951.37	31152.23	397207.25	533076.44	495765.25	260166.55	286851.41	78101.69	48236.04	453530.66	294398	311875.34	197864.39	127191.82	79951.87	30864.83	292371.5	321539.22	93653.57	209409	105004.79	96852.7	53359.05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	RT	m/z
L-alanine	C00041	0.544	90.054863
L-arginine	C00062	0.51	175.118866
L-asparagine	C00152	0.516	133.060684
L-glutamate	C00025	0.524	148.060471
L-glutamine	C00064	0.512	147.076279
glycine	C00037	0.543	76.039276
L-histidine	C00135	0.509	156.076721
L-leucine/isoleucine	C00123	0.706	132.10199
L-lysine	C00047	0.449	147.112839
L-methionine	C00073	0.635	150.058228
L-phenylalanine	C00079	1.564	166.086197
L-proline	C00148	0.555	116.070663
L-threonine	C00188	0.524	120.065453
L-tryptophan	C00078	1.577	205.097137
L-tyrosine	C00082	0.632	182.081085
L-valine	C00183	0.542	118.086304
AMP	C00020	0.556	348.070129
Adenosine	C00212	0.573	268.103912
Adenine	C00147	0.564	136.061844
GMP	C00144	0.91	364.064636
IDP	C00104	0.566	429.024689
Hypoxanthine	C00262	0.557	137.045853
Allantoate	C00499	0.472	177.06102
5-Hydroxyisourate	C11821	0.516	185.032104
3',5'-Cyclic AMP	C00575	0.559	330.058472
5-6-Dihydrothymine	C00906	0.564	129.065887
Nicotinamide	C00153	0.627	123.055275
NADPH	C00005	1.61	746.100769
NAD+	C00003	0.55	664.114746
2-Oxoglutarate	C00026	0.951	147.028854
D-Erythrose 4-phosphate	C00279	0.559	201.01593
Glutathione	C00051	0.555	308.090668
Glutathione disulfide	C00127	0.558	613.158325
5-Oxoproline	C01879	0.63	130.049835
S-Glutathionyl-L-cysteine	C05526	0.556	427.094391
Cys-Gly	C01419	0.936	179.048416
Dehydroascorbate	C05422	0.952	175.023758
gamma-L-Glutamyl-L-cysteine	C00669	0.939	251.069534
gamma-Glutamyl-Se-methylselenocysteine	C05695	0.613	313.029114
Dimethylglycine	C01026	0.564	104.070648
S-Adenosyl-L-homocysteine	C00021	0.554	385.128479
S-Adenosyl-L-methionine	C00019	0.526	399.143982
Ornithine	C01602	0.447	133.097168
L-Citrulline	C00327	0.535	176.102722
Spermidine	C00315	0.443	146.165115
Spermine	C00750	0.445	203.222916
alpha-D-Glucosamine 1-phosphate	C06156	0.55	260.052887
CMP-N-acetylneuraminate	C00128	0.553	615.153564
Phosphocreatine	C02305	0.651	212.042953
Creatine	C00300	0.551	132.076691
Creatinine	C00791	0.556	114.066261
4-Acetamidobutanoate	C02946	0.543	146.081146
N-Acetylornithine	C00437	0.558	175.10762
trans-4-Hydroxy-L-proline	C01157	0.517	132.065445
Pantothenate	C00864	1.564	220.117966
Pantetheine	C00831	1.563	279.13382
5-Hydroxyindoleacetate	C05635	1.565	192.065125
6-Hydroxykynurenic acid	C08480	0.559	206.04808
5-hydroxytryptophan	C00643	1.562	221.091934
kynurenine	C00328	1.564	209.091965
Anthranilate	C00108	0.553	138.054367
g-Oxalo-crotonate	C03453	0.563	159.02774
8-Methoxykynurenate	C05830	1.564	220.063705
Serotonin	C00780	0.702	177.102264
N-Methylethanolamine phosphate	C01210	0.536	156.042038
Sphingosine	C00319	1.828	300.289246
Acetylcholine	C01996	0.554	146.117584
Choline	C00114	0.513	104.106941
L-Carnitine	C00318	0.537	162.112381
acetyl-carnitine (acyl-C2)	C02571	0.558	204.123032
propionyl-carnitine (acyl-C3)	C03017	1.564	218.138641
butanoyl-l-carnitine (acyl-C4)	C02862	1.57	232.154266
acyl-C4-OH	HMDB13127	1.584	248.147583
acyl-C4-DC	HMDB13133	0.569	262.12851
acyl-C5:1	HMDB02366	1.585	244.154236
acyl-C5-OH	ac107	1.562	262.164978
acyl-C6-DC	ac109	1.645	290.159576
L-octanoylcarnitine (acyl-C8)	HMDB00791	1.666	288.216797
octenoyl-l-carnitine (acyl-C8:1)	ac111	1.641	286.201141
O-Decenoyl-L-carnitine (acyl-C10:1)	CID57357170	1.696	314.232391
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	1.771	344.279266
O-dodecenoyl-carnitine (acyl-C12:1)	HMDB13326	1.748	342.263611
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	1.808	372.311127
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	1.79	370.294861
L-Palmitoylcarnitine (acyl-C16)	C02990	1.842	400.341644
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	1.818	398.326172
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	1.869	428.372925
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	1.849	426.35733
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	1.825	424.341675
acyl-C18:2-OH	ac123	1.743	440.336182
acyl-C20	ac124	1.89	458.419861
acyl-C20:4	ac125	1.821	448.341095
Biliverdin	C00500	1.827	583.254089
METABOLITES_END
#END