#METABOLOMICS WORKBENCH Anderson222_20250825_080432 DATATRACK_ID:6331 STUDY_ID:ST004148 ANALYSIS_ID:AN006877 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 Negative: 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 using a 5 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient in negative and positive modes (separate runs). The negative polarity
CH:CHROMATOGRAPHY_SUMMARY        	gradient utilized mobile phases: A = water, 10 mM ammonium acetate; B = 50%
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile, 50% methanol, 10 mM ammonium acetate. Solvent gradient: 0-0.5 min
CH:CHROMATOGRAPHY_SUMMARY        	0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min 100-0% B,
CH:CHROMATOGRAPHY_SUMMARY        	3-5 min hold at 0% 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, 10 mM ammonium acetate
CH:SOLVENT_B                     	50% acetonitrile, 50% methanol, 10 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% 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                      	NEGATIVE
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-aspartate	535512.94	959519.56	918769.5	832189.19	909404.5	829895.31	800777.31	1094235.62	1198389.88	1212903.38	1424939.38	1207823	1195148.62	1398573	1835472.38	1354918.38	1171572.88	1307249.5	1630803.5	2033963.62	2115450.75	517819.72	431323.09	335467.03	374149.38	352777.25	371121.09	373557.34	751031.25	648952.25	581401.25	709712.81	547107.81	628169.31	883477.69	1734862.12	1783292.88	2043998	1938906	1909872	1917174.38	1769973
L-cysteine	3281.78	17365.46	20823.72	21724.88	23213.88	26004.05	25020.05	1585.06	21023.47	24459.69	37237.73	48089.59	46351.5	53691.97	14469.06	20667.28	29927.98	33931.63	36161.12	35116.83	37075.82	0	14323.54	18223.6	15863.41	24962.46	30546.57	27893.71	2362.64	14719.11	22513.63	31029.96	31623.16	33895.41	38689.92	3695.26	11917.09	16465.41	17533.5	17571.92	28084.08	31746.81
L-serine	153653.81	119506.47	144985.81	126819.72	115125.16	122160.31	168533.3	144269.05	134696.83	156312.38	153027.48	136819.81	153621.86	153369.06	161807.09	169428.75	174131.89	153320.75	244932.11	217276.05	189465.83	198630.5	158403.78	129852.91	185222.69	125016.03	163338.61	127348.35	167361.83	123041.31	175833.44	142283.14	142217.05	180101.7	180308.25	177337.56	210383.83	197600.17	218116.42	133284.7	149924.3	176897.95
ATP	2857338	2534970.5	1338206.38	1015409.5	814610.06	648680.06	391314.84	3105053.25	2464205.25	1574259.38	916512.5	857750.69	538303	349903.75	2838409.25	2430487	2221964	1550066	952262.75	547708.75	395521.59	3209097.75	2725580.75	1752876.88	1174878.5	950402.44	441228.66	257190.12	3076657.25	1748120	1380979.38	859023.06	874599.94	595180.88	117029.59	2178501	1531519	734293.56	769090.69	441101.66	363595.53	283833.91
ADP	7225655.5	7635566.5	6721525.5	6795502	6133452.5	5947215.5	4790823.5	5991942	6302882	5878758.5	6873048	6345721.5	5842644.5	4306268.5	6384728	7054205.5	6976370	5238419.5	6198699.5	4908416.5	4141789.75	5291554	6925846.5	5896431.5	7579168.5	7759836.5	4864728.5	4593744.5	7962380	6813192.5	6645256	7016698	5072212.5	5548602	2695923	6937925.5	6614126.5	6787987.5	5835910	5383917.5	5486922.5	4492050.5
GDP	206904.86	66982.34	61173.99	67680.38	34089.43	0	78418.17	90094.29	71798.55	64272.94	40911.52	60122.66	0	42935.66	42300.96	49297.22	16700.58	27563.06	22410.8	16646.12	21499.78	188641.48	99502.71	61174.86	86357.77	43855.46	69507.6	75506	423750.34	161678.83	80466.41	120732.34	144170.86	59549.54	164274.14	469139.16	450415	331180.91	219679.14	235566.25	229587.7	245782.86
CDP	6362.94	8745.15	5420.48	6590.68	5541.94	4726.01	6288.52	3442.32	6575.29	6389.46	1533.78	4079.34	1722.61	5713.92	38767.57	31465.79	36488.96	40761.29	34048.45	38067.75	26420.3	10448	10196.75	7087.06	5810.86	5772.9	4964.5	7747.22	5483.44	2780.87	2340.77	2142.1	2782.12	2520.78	1820.45	4320.58	9148.24	0	3090.08	5605.88	0	1850.25
Cytidine	57021.41	166598.05	202644.55	309984.16	340034.41	347993.12	378648.59	32343.68	105160.21	244491.95	295092.69	398818.84	468834.91	503258.16	124908.82	226713.25	260482.98	304896.19	474206.5	681493.25	636249.25	41102.48	190770.67	283876.88	365484.25	407186.97	364156.41	506837.41	110823.43	213684.25	270523.03	320568.12	464622	301001.41	430196.16	102900.28	112209.57	238148.31	301444.22	321533.88	426391.41	442768.5
IMP	1716087.88	3228078	2802449	3592338.25	3043557.25	2641488	2164651	595620.69	1689006.38	2836067.75	4346169.5	4023012.75	3770535.25	3546058.75	1656719.88	2890833.75	2703330.25	2830663	3535952.75	4615118.5	4097809.75	658495.81	2168825.75	2543439.75	3174573	3499466.75	3340721.75	3368632	2134631.25	5025242.5	4597397.5	5129404.5	4002737.75	3798534	4296062	822838.81	1798802	2784346.25	3480472.75	2539975.25	2248922.75	1579765.12
Inosine	2511517.25	703932	465757.59	861405.25	657592.69	777378.5	857764.31	3826653	3462548	1651657.12	931510.81	1135834.12	1406906.88	1936404.38	1115426.5	631103.69	679428.06	824411.94	782721.94	1168278.5	1569924.12	4778370	2349011.75	984623.94	1032477.81	1133310.12	1076642.88	1523856.88	6960644	542047.44	694536.94	664159	541892.12	649795.06	1188141.25	12544528	9672464	2948839.25	2278680.75	2130018.25	2486675.25	2914089.75
Urate	3540700.75	1686673.5	1428939.38	1607562.88	1460716.5	1520063.38	1620218	5272969.5	2937472.75	1865729.62	1464119.12	2696634.75	2596800	2270197.75	4823996	4487378.5	5409916.5	5036276.5	4664625.5	3890230.25	3909973.75	3029755.75	1856043.38	2276729.25	2228236.5	2014130.5	1104090	1457995.88	4546844	1414443.88	1685542	1388964.25	1394445.88	1494997.38	804096.81	5525612	5730152.5	3095072.25	3678020.25	3546802.25	3368836.75	3247642.75
3',5'-Cyclic IMP	38042.61	198960.55	478834.75	914595.25	1149533.5	1902869	2066296	0	66384.11	335542.09	624381.75	1076287.88	1236787.5	1756551.38	41837.7	210841.94	454759.91	821449.44	1409744.5	1953448.5	2287930.25	0	89515.73	458107.12	937380.5	1413624.12	1688255.5	2267992	46301.47	180085.33	506989.09	945032.5	1272011.12	1668685.5	1581991.62	0	95256.88	417653.34	709307.69	879242	1079752.62	1395927.38
Pyridoxal	79211.2	59901.39	48648.29	59683.68	55026.3	46953.75	36704.24	58292.36	91231.56	81906.28	81564.95	84673.51	71953.91	81127.81	72951.01	74867.91	52787.14	58437.48	59586.86	55060.23	60713.43	64759.24	67365.96	69396.71	54724.44	49543.51	55255.14	53220.75	59598.98	63870.76	58823.14	65753.45	63718.82	51401.88	48535.25	55932.1	73878.8	87607.6	82162.55	78277.98	62967.22	70710.23
Pyridoxamine 5'-phosphate	0	15671.72	19764.44	133540.69	162192.77	356289	373904.75	0	9322.09	14649.46	67538.18	159646.67	235900.62	431288.5	0	15779.79	17606.58	110635.48	145043.73	209166.83	433344.66	0	0	24199.24	85574.25	202735.02	279106.78	546538.81	0	7984.99	91271.09	214196.25	357148.16	555157.19	733572.81	0	3016.03	42440.95	118097.06	182775.02	291168.91	520059
UDP-glucose	132978.3	160367.2	265312.34	177824.55	189311.61	92159.29	137690.77	135288.48	153019.11	133540.08	146347.36	125278.66	139573.53	133663.36	181486.64	119707.91	24169.95	47205.79	68195.84	110981.23	74066.84	215354.42	105669.4	90217.12	57930.66	50720.73	163832.23	103363.48	107035.18	138290.77	55771.78	104269.91	53455.47	57519.25	131020.44	116098.79	169655.58	75693.84	104206.73	94481.7	108758.6	101126.88
ADP-D-ribose	1146354.5	1438186.62	1006680.81	1334447.38	1183405.38	1286723	1050266.12	1123245.62	1118155.12	946127	1354959.5	1111792.88	1134487.38	939430.75	1354473.12	1431682.38	1244379.38	1039918.06	1128950.12	1185755.12	1034459.81	1459723	1770437.62	1403376.38	987919.31	1420650.88	1065673.62	1227582.5	1511074.38	1250149.12	1138602.88	1330006.38	1243464	1100709.62	996433.5	2839228	2777204.75	2726242.25	2757042.75	1885985	1907506.38	1959125.62
NADP+	187715.36	183443.75	122444.09	157771.98	97735.23	40504.8	84498.66	121925.6	151501.38	90256.43	115353.81	117402.46	63996.75	57592.04	132223.34	146672.83	141173.88	115546.66	71202.93	79037.27	41361.74	184309.69	210383.61	112896.53	114843.69	82666.8	71140.55	60551.85	187986.83	138577.91	137700.52	88933.43	124043.06	59700.21	21488.38	190193.39	192477.77	118984.16	134782.81	120214.66	39817.65	59940.22
Phosphate	54215244	58868004	62266932	58350068	60075516	61230332	66420844	47417008	52360052	69567336	64990420	65951212	66433696	69763864	44914848	50120844	51180912	54806036	55571756	56928000	69536696	50781844	59469100	57958128	62199364	61149504	62012404	67888632	59297668	61345612	63363476	61021568	67154240	64046356	60194220	51991820	68938888	70617832	67505016	69398904	68371880	70065320
Diphosphate	13514505	15462025	16235417	17490270	18050782	17820784	18589458	10200111	12934185	15097319	20036736	19829922	19188918	19577054	10172759	11871595	11816869	13127740	13669027	16134565	18561754	11561293	14280485	17292974	14765916	15238204	18719124	20147402	13514455	17646576	15882577	17215378	17343196	16876876	20119568	13700384	18143190	16112851	18479310	18866286	21316646	21768602
D-Glucose	59989840	53449876	42659804	39728888	35414420	30642170	24742426	71526872	59549748	56089600	39077344	36156836	35690888	31088400	63575332	51481536	45403660	39315356	35285148	32256062	27732448	61462528	56239796	42630444	38182132	35356124	27912008	23529142	59324148	53284148	49200732	38137268	38720348	30663472	26013154	66424828	54879500	51585620	40973992	41448908	33746024	32738062
D-Glucose 6-phosphate	4240352.5	4748119.5	4493550	5362037	5247015.5	5854064.5	5604684	2160267.75	3724136	3828769.75	4705450	3960310.25	3995310	3462755.25	2337423.5	2892975.75	2893954.75	3128036	2864395	3392890.75	3678838.75	4041497.25	3903245.25	4063522	3921307.25	4190872.25	4457749.5	4311708.5	3532250.75	4671966.5	4243842.5	4251397.5	4731732.5	4471907	4963109.5	5299672	5864168.5	5953726.5	5572790.5	4932349.5	4316813.5	4353742.5
D-Fructose 1-6-bisphosphate	2841331	2940144.25	2238471.25	1979114.38	1833810.12	1654972.88	1170472.12	3005496.25	2523328.5	2153936.75	1967950	1849685.88	1354300.38	1157749.5	2372310	2086723.62	2242676.75	2013502.62	1775653.5	1463747.62	1150403.5	3655839	3382576	2757559	2537325.5	2017568.62	1283028.62	1309566.12	3032141.25	2732367.5	2769237.25	2060078.5	1964896	1576909.5	833007.56	3032567.25	3330380	2063547.62	1972693.38	1764471	1368928.62	1717139.38
1-3-Bisphosphoglycerate	13463925	5977737.5	1971324	1623433.38	1316950.38	1045096.25	629068.19	46535788	13781948	4318260	2153703.75	1450966.38	926900.31	499708.91	18808716	8826489	5348142	3563854	2102595	1014847.75	764518.19	39795888	11817472	3846268.25	2318693.25	1695913.38	709711.69	510828.53	14920100	2205310.75	1115272.88	753191.06	617448.69	592301.19	129381.57	23670816	5576253.5	588445.06	367164.72	269466.19	213516.88	268697.03
2/3-Phospho-D-glycerate	4456348	3648410.25	2809942.75	3328738.75	2755142.75	3176315.75	2534217.75	4134727.25	3624790.25	2785925	2297944.25	2019345	1733115.12	1982217.88	3880006.75	2932224.25	2716267.75	2580207	2455105.25	1917446.38	1985842	3995414	3217000.75	1963899.12	1937772.62	1833656.5	1571802.5	1937122.62	4634933.5	3146304.75	3222460	2632950.25	2919460	2898980.25	1847251.38	2610699.25	2630025.25	1126299.12	1165709.62	1153749.75	849766.19	1029451
Phosphoenolpyruvate	855452.44	755957.44	446305.03	427929.03	355263.84	286876.91	285577.31	1452985.62	744969.19	409266.12	322890.53	217426.67	309462.53	279869.38	1057851.62	566046.06	452267.34	360884.62	289606.56	250380	239103.33	1302440.38	606243.5	349111.22	283084.97	239947.33	211449.2	241711.67	919060	444883.72	380080.5	322427.19	422991.41	321676.41	157122.14	779766.75	409740	168760.95	150165.45	107345.21	109765.85	90789.9
Pyruvate	4182870	1204716.62	1078451.88	1598923.5	1475868.38	1919524.38	2166309.75	4884839.5	5064499.5	2836270	2279530.25	2498571.75	2929359	4679256.5	2178267	1358655.62	1265046.88	1506088.38	2083635.5	3188434.75	4715967	6707867.5	3896400.25	2018273.5	2080708.5	2874123.25	3654628.75	4818274	10781268	1330721.38	898969.94	1275611.88	1240430.12	1726853.12	2872511.25	15106185	16581664	4585981.5	4032680	4493444	6400640.5	8144026.5
Lactate	79335656	130602664	142552432	192186672	183754800	248632720	233938032	41673552	86942104	134923024	175652928	206418640	212322816	254366000	77403296	108561184	152501520	195010112	224792960	264987472	276495968	44644956	93922088	147528624	184196096	227128400	208389744	254803600	63941860	101941784	151572048	179839664	216731312	225666192	233236560	58282880	105170856	138268896	182610160	189480496	179120528	240573632
Maltose	274278.34	366442.97	265038	336518.5	316704.84	372068.41	260883.27	281721.22	291051.84	333037.03	258480.25	223601.08	285570.97	201864.02	204832.95	236426.5	269998.09	245627.5	213185.67	211458.42	257481.58	212654.77	287718.81	246498.92	258893.88	280652.91	242073.45	232355.36	281036.38	257214.25	274669.56	279611.88	314134	277606.78	214817.83	310640.91	341309.97	306046.22	336871.97	330986.91	328809.03	294148.81
Mannitol	1065243.25	1392959	1514932.38	1674197.12	1742453	1469157.88	1284653.12	1286365.62	1345057	1592979.38	1775494.62	1558865.62	1629194.38	1480655	775064.69	788355.25	763442.44	949411.31	907952.25	991088.56	1059479.88	999944.5	1086356.38	1306428.38	1532419.62	1392284	1343644.25	1374112.5	1048991.25	1266701.62	1928400.62	2073696.12	1779750	1443049.62	1802687.12	818077	935979.94	1246062.12	1360887.62	1128869.5	1207713.5	1160381.38
D-Ribose	1863670	1657840	1426376.12	1248802.62	1108291.88	1067620.62	893047	2072743.5	1896782.12	1510919.12	1345608.75	1154307.38	1156490.5	953124.69	1940393	1720012.12	1417361.88	1329814.5	781944.44	934903.31	860140.94	1858794.88	1528795.5	1496646.12	1221998.88	1199867.88	766010.75	756424.25	1989759	1632088.62	1393687.25	1338307.88	1188910.12	888162.81	854229.31	2218779.75	1907726	1936169.62	1327430.62	1280975.38	1167287.12	1501664.38
D-Rhamnose	310979.66	261052.02	336324.12	233839.36	306172.31	261000.14	230652.17	253964.05	309138.22	237053.81	212536.92	259264.52	203086.38	179075.23	261745.75	223993.8	212650.67	165591.41	321973.34	194242.05	170455.56	206263	185077.8	217494.23	215476.58	182103.92	201203.88	212289.25	345270	290784.84	225063.02	284202.78	261534.62	244089.56	256438.17	222204.38	227345.05	209160.3	182052.39	219078.98	219802.3	281861.53
D-Arabitol	25989.34	27731.58	64374.44	55363.67	24643.16	31163.17	48235.33	22371.19	28044.29	42438.84	59059.62	78122.3	74656.07	62815.38	32660.67	29803.84	20253.29	28141.47	55862.17	79387.23	57614.02	37498.04	26352.53	49278.66	27964.21	51971.33	41915.58	63764.36	44762.83	37871.29	44906.44	40201.64	82328.48	79443.55	76023.23	10810.93	39174.75	47231.86	24167.98	76691.27	64427.52	96635.88
Citrate	506168064	557628416	449333760	456286944	452220704	428667488	386840704	628139584	559745792	530736128	489071104	497563360	440018464	404903968	651186688	589942784	701908992	686204416	574384320	445772160	448914176	557370112	555869248	620988224	608596928	591402688	449635744	437901568	597254848	540633600	589261504	451268480	533017760	494767968	254418512	610777856	572911936	410282656	434100896	422524000	400082272	458193504
Succinate	153827.81	178572.23	178189.55	199757.8	157904.92	149354.48	151277.45	112618.06	112360.05	123221.88	146542.23	75123.26	178813.42	236850.52	265373	225710.25	205075.14	226136.33	345307.88	329487.16	374533.5	160556.7	184489.88	302847	179545.95	283044.53	358128.75	346420.16	151842.73	199747.33	189971.45	236552.02	174224.48	212265.62	375369.22	181359.95	200704.92	218115.62	221081.58	187949.95	270713.69	210567.12
Fumarate	355606.53	462825.72	428876.5	490415.91	604069.94	583091	620172	129556.85	155752.02	224877.94	324324.22	263302.56	282439.62	382561	137363.38	261872.56	303413.59	421290.5	375584.5	429378	555270.56	287681.88	377303.97	259957.62	348292.28	482985.16	564440.31	577394.06	186268.83	239279.39	294325.16	561645.94	561370.06	611161.44	651472.81	173398.19	251844.36	302866	374975.75	379892.34	426738.28	510721.03
Malate	2852903	3674215	4570626	5547780	6876632	6130535.5	8750215	1345110.88	2065946.38	2370350.75	3219075	2412334	3448990.75	3780484	1933643.38	2162866.25	2161505.25	3946044	3685476.25	4509873.5	5531380	2294635	2989664.75	3395232.25	3564982.75	5227901.5	6797267.5	5130665.5	1668402.62	2045755	3500181.75	4929803.5	4504168	4722886.5	10155599	2383482.25	2928937.75	3874427.75	4979063	3795791.75	5044479	4684582.5
Oxaloacetate	385735.09	375219.28	336778.47	303513.09	316847.62	289028.28	313018.88	472401	346538.16	424132.88	324967.22	418793.09	332389.22	276702.78	491607	339616.81	626633.56	446067.03	428451.59	367630.5	375851.88	308157.25	393808.62	398391	398663.25	330579.78	377655.66	319384.84	400967.41	312014.03	357302.25	330317.25	362131.91	332432.09	113403.12	463385.25	390585.38	274826.69	321998.47	239024.94	262015.38	343699.03
2-Hydroxyglutarate/Citramalate	379867.59	460371.22	505586.91	344433.28	796985.56	713288.69	920941.75	333935.66	279556.25	436654.03	484598.09	409039.72	398634.12	514767	249692.06	251858.64	397005.41	782787.31	487201.41	466830.72	655979.25	583385.19	531579.06	836636.06	594056.94	759333	942456.75	1097532.88	396719.59	390731.09	881564.44	807546.75	788189.81	975076.44	1568491	499790.53	582933.44	642893.31	737122.94	684926.44	768593.44	787206.5
Itaconate	3643682	4268106	3990894	4350055.5	4445173.5	3826710.75	3712562	2829746.25	3177572	2847792	2681788.75	2796634.75	2514167.25	2496528.75	4105964.25	4312687.5	4775925.5	6459044.5	5105464	4267028.5	4414967	4624698.5	3004075.75	2890908.25	2884953.75	2671174.75	2180542.75	2058656.12	3537421.25	3930363	4732215	3776753	4814343.5	4469811.5	2967156.25	3832951.25	5737856	4860034.5	4341958.5	2854347.25	2620612	3276989.75
6-Phospho-D-gluconate	870394.69	918673.31	613122.5	649136.75	566633.44	517588.75	466043.25	980121.5	792433.19	731102.31	445335.34	517081.75	336250.22	386444.88	932873.5	692326.44	582687.31	568396.94	497027.88	422245.22	305884.75	1199080.5	897024.69	599079.81	615712.19	521469.84	423953.66	398772.84	893424.19	777846.31	600637.06	514196.16	513866.97	586021	320688.41	1125589.38	672671.5	557691.81	513136.97	453134.34	396931.84	367892.16
Sedoheptulose 1-phosphate	2328590.75	689778.88	626824.19	712274.69	980274	1449795.62	1814829.38	1670798	2000131.88	1870950.12	1581375.38	1459120	1695967	2382639	1054179.88	548844.44	303710.53	334344.41	642066.81	1379877.38	2515381.75	2293776.25	1821436.5	928040.5	675095.5	1048801.38	1984455.62	2668414.25	2603297.25	1285746.12	445463.53	703197.19	866087.69	1651515.38	3573310.75	2518545.75	3225934	3067652.75	2682601.75	2451056.75	3012146	3171172.75
alpha-D-Ribose 1-phosphate	1064013.5	1428552	1176810.62	969786.81	697505.19	602167.75	498889.91	313898.81	369650	422859.84	372618.5	398149.59	355191.34	257163.08	563682.69	726357.06	516132.88	448068.16	487450.97	592266.19	466192	351246.75	401872.25	293162.66	188293.33	100045.24	176007	189393.11	700346.69	1015159.19	1208284	934824.5	591186.44	344732.78	475827.38	135524.67	247336.14	130015.44	334877.72	182812	160077.56	188055.61
10-Formyldihydrofolate	0	0	0	23626.46	21030.51	17552.91	22887.41	11904.68	14176.66	13401.31	35540.49	15645.58	0	23419.01	27850.93	0	24003.73	0	18684.45	17375.98	0	13705.27	0	16440	29558.62	14859.49	0	21291.18	22382.41	0	0	0	20736.1	20796.28	0	23548.65	0	0	0	22382.16	44464.38	20159.81
Argininosuccinate	13710.7	16335.84	13212.14	20183.66	16457.65	16496.31	14638.44	17202.67	20115.79	20277.8	19877.04	26599.18	22510.73	18268.03	13635.85	23274.79	23841.49	21797.38	19682.98	14142.43	13518.23	21947.36	26711.76	29115.7	33418.66	31652.95	18880.5	19040.62	16065.55	16307.31	23562.35	18487.01	23810.55	14659.17	13858.74	36281.28	39270.41	49035.28	54594.07	46517.46	47970.45	39109.02
N-Acetylneuraminate	1365725.12	2478546.25	2581533.75	3504437.75	3283764	3915766	3901890.75	904751.25	2339767	2924689.75	2936682.25	3292489.75	3954674.75	3688828	1241783.88	2126931.5	3433799	3399803.25	3390503.75	4564530.5	4514926.5	1194033.12	2429467	2744469.25	3683780.75	4773459.5	3774406.25	4247279.5	2076624.62	2733642	4883294	4172822	4978019.5	5094814.5	4965971.5	2307547.25	2873481	4211237	5337553.5	4881092.5	5596294.5	5232148.5
N-Glycoloyl-neuraminate	61504.69	50476.12	49442.35	47665.71	42328.16	42436.94	39197.6	50514.95	56585.69	52467.84	58646.29	63823.31	44430.89	46018.14	1717.62	0	0	0	0	0	1833.67	51838.28	56640.88	59510.89	52822.5	32711.58	47637.28	49347.3	71279.64	52957.89	44174.21	61079.14	50680.34	40362.76	47191.05	53881.75	76123	40365.53	43731.09	52693.5	44277.17	64521.97
1-4-beta-D-Xylan	2081464	1713156.88	1359800.38	1338541.62	993247.75	817055.56	643631.81	2254735.75	1479435	1751649.88	1370961.5	1194825.88	1048159.69	904589.31	1857414.38	1613735.38	1362255.25	1110094.5	1037427.19	891136.81	703704.06	2016490.88	1658921.62	1499689.38	1204773.12	804065.25	780946.69	601849.94	1870634.88	1425525.62	1311307.5	1084091.12	1071813.62	898040.5	744352.19	2271012	1743062.38	1478475	1270321.12	1164942.5	1210920.38	1118269.88
N-Succinyl-L-glutamate 5-semialdehyde	148083.77	179794.44	182085.73	208018.5	260811.08	247967.73	276142.88	55384.02	118175.46	161149.36	162367.83	218855.62	219594.02	287131.53	172540.92	269926.53	356247.47	330370.41	329810.78	358818.12	462423.09	135195.56	257201.64	341507.59	401389.84	326639.09	314306.12	448455.59	152815.44	165244.33	303839.72	294657.66	333091.91	284779.03	391872	161428.25	256899.7	352417.12	432191.59	294634.41	338493.97	395472.22
2S-5S-Methionine sulfoximine	3893.58	9822.17	14005.15	15040.09	17412.2	18376.24	20118.78	0	1612.66	7211.18	12050.73	15166.48	16504.58	19355.2	6447.36	15281.46	17341.5	18852.69	20648.64	24762.37	21333.95	2454.47	6175.57	6729.87	7735.46	14306.46	10000.76	11120.21	2262.49	1450.5	2220.97	7598.71	6277.33	3847.61	4557.6	5566.02	5441.35	6000.73	7851.57	10434.27	23987.8	29376.32
3-Sulfocatechol	2655545.75	2817010.75	2459232.75	2597606.75	2681449.75	3042924	2447307.75	750222.19	753432.69	829746.31	769053	952998.19	774788.69	797744.44	3471482	3342159	3835337.25	3544827.75	4018020.75	3741401.75	3920050.75	1317872.5	1374404.38	1307727	1346109.38	1319346	1222070.12	1256429.12	464757.88	452357.34	521874.53	422780.41	483680.72	440193.28	415356.5	953352.25	1107884.88	865413	972221.56	947601.75	1087857.12	987140.31
Indole-3-acetaldehyde	5442.18	9100.83	6893.39	4666.06	6863.03	5427.6	7418.64	5415.02	4222.57	5112.42	2938.62	7767.77	5666.43	6553.56	6527.98	5677.01	6218.64	3208.42	9579.08	4475.91	3055.06	7449.61	6057.7	9285.64	4834.68	2804.26	4233.27	5857.18	4698.9	5858.41	4463.79	5412.85	6568.37	7772.85	3816.88	8027.5	6246.33	7073.23	3582.43	3002.05	5351.71	6502.62
Indolepyruvate	3976.5	18804.56	24724.23	38337.71	34991.86	50633.27	44358.03	1436.04	5546.2	8069.91	11333.14	16306.69	19943.19	21368.42	18134.39	11807.37	21021.98	36090.99	40826.82	46813.67	44403.41	3825.95	10282.45	20933.1	33482.93	35815.45	35867.88	38312.1	3552.22	14457.85	27634.92	27190.74	32277.45	35859.25	28842.48	7493.1	4439.65	5247.52	12514.04	9105.67	4547.53	2478.89
2-Oxoadipate	146522.39	154313.83	82865.84	118047.16	63089.67	23042.38	18687.12	236723.17	140128.45	164224.75	55356.25	58477.39	106841.75	84683.69	100776.05	160908.42	136514.61	149540.38	23294.01	18065.98	34620.77	142741.11	79688.12	141889.08	74167.63	129350.38	114063.41	27848.71	155912.53	66227.77	43032.26	121177.15	52980.8	45522.16	64848.11	163344.86	132310.14	109204.62	80698.43	119302.23	27380.71	89884.59
3-Methyleneoxindole	610512.81	986474.31	922905.06	1072078.62	1087577.62	1332786.38	1080835	502636.34	809609.69	999982.19	1188998.62	859106.31	784350.31	952045.44	720512.81	815748.56	806488.19	780376.5	950188.69	1157643.88	1304489.62	475881.38	1036750.81	784896.44	1002157.25	1019393	1173206.25	1045111.25	593558.31	1171367	1145249	1496096.62	1444093.38	1318892.38	1929980.38	496230.12	671389.81	766170.19	1071515.12	839160.31	735495.19	739647.25
Dopamine	12233.71	11560.33	10960.61	10246.84	11084.52	10706.46	8430.01	8829.97	11913.1	13090.89	13044.46	13576.55	10622.32	12031.17	8686.4	11533.81	9500.5	6418.94	12478.87	10419.45	11119.07	10994.67	11257.12	12405.45	8616.56	9154.41	10986.91	7159.58	10369.91	10222.9	3646.27	9528.34	10492.2	11244.8	8408.64	10521.38	13040.18	16116.24	9739.27	10637.42	10356.22	8245.68
Glycerol 3-phosphate	0	0	0	1775.02	23813.08	78515.32	76390.07	0	15358.36	0	0	23902.26	44763.89	76542.13	0	0	0	0	19999.54	72626.22	85370.34	0	0	0	0	41358.29	72765.48	104818.52	0	0	22808.31	101804.59	107545.9	122913.46	155886.08	0	0	11350.93	0	85153.38	143354.72	136103.84
Sphingosine 1-phosphate	1472880.5	1157359.62	1128292.5	1259978.5	1035326.69	1043259	1024125.94	1625864.88	1636589	1599140.88	1615755.5	1484033.12	1498181.62	1595494	1362770.25	1196165.12	933753.69	1181206.12	1105721.75	992308	1118647.62	2471210	2223475.25	2029465.62	1760586.38	1688194.38	1957707.12	1958350.5	1363175.38	1112437.38	965169.5	1050727.88	902083.5	1052081.12	929991.56	2382639.25	3407279	2096159.88	2105477.75	2290563.25	2532726.75	2326989.75
Sphinganine 1-phosphate	497216.16	437587.34	383683.41	444263.59	379818	431971.03	410410.91	568522.25	527660.5	644580.69	525735.5	501558.12	563257.5	536480.56	365096.66	411308.62	311466.16	413343.62	464790.5	442367.16	514651.53	927360.06	976615.31	851767.25	814785.75	835727.44	910345.56	878923.5	424707.75	383701.16	320679.72	344655.97	348485.91	379255.59	351591.34	1220169.12	1799659.88	1119862.88	1118137.38	1253865.12	1275295.62	1177101.38
Pentanoate (valerate)	35685.76	33834.05	35818.81	26599.89	35852.43	32270.17	34762.96	30978.53	33059.54	35847.48	41299.31	37057.09	15291.05	40731.54	37627.06	42307.8	25915.45	39690.65	39332.59	29364.36	46264.96	25922.23	28682.98	32150.48	28103.12	20694.98	29871.38	33821.5	31499.42	33214.51	26835.83	31285.79	22421.82	34033.91	39511.12	25909.15	40153.66	30847.74	22775.51	33618.82	34565.04	42560.83
Hexanoic acid (caproate)	211471.14	283030.03	264345.78	282945.03	322074.16	319286.97	302976.22	179877.88	208685.88	269320.19	330476.91	250720.17	196336.73	239726.12	344638.66	343679.34	279635.41	308576.78	319585.47	325294.47	400750.41	128651.84	295416	294304.59	239955.55	211122.23	292116.28	260309.25	157118.64	285435.38	238253.08	366848.75	303147.97	308901.31	476374.84	36251.56	66156.55	71962.26	88245.88	66144.13	70071.66	58475.08
Heptanoic acid	24223.96	34383.46	28982.07	42010.09	39471.46	39938.59	46061.87	17211.59	26028.28	37653.28	42088.36	47734.57	42721.48	45253.54	22977.94	29170.16	33318.4	36212.76	40422.78	48705.19	44916.95	13116.1	34773.7	31833.22	40718.4	36259.21	41169.66	45425.14	21193.58	31071.53	41453.29	46950.07	49258.58	38546.98	63842.47	17684.03	19512.41	17585.93	24860.51	24247.8	29622.1	24890.26
Octanoic acid (caprylate)	97915.12	105853.19	99362.22	101908.91	96661.09	113931.97	116932.69	76111.44	110849.98	145872.55	163566.7	181490.5	177138.45	185868.67	100991.24	129415.77	123019.62	147439.58	136703.58	120843.91	170702.77	70929.76	108169.38	109493.34	92201.03	111049.99	135897.39	155606.89	67781.36	91312.45	84165.19	84596.01	99781.73	116438.34	116108.35	80991.41	104667.29	95433.07	98203.73	103572	133457.27	140077.33
Decanoic acid (caprate)	208941.42	209716.62	196082.3	234399.67	226930.89	216317.31	226054.77	224214.77	262844.78	236779	241742.17	301659.75	288242.94	290638.91	318581.75	422239.62	486399.66	551088.56	602649.69	522467.28	619887.31	270687.28	307245.16	482084.5	443184.97	349094.12	480112.34	528689.25	273458.09	240517.77	226057.44	267866.88	244378.05	281702.75	296525.25	191214.67	345311.06	269483.62	236274.77	418849.75	475488.34	549067.25
Dodecanoic acid (lauric acid)	521414.09	531926.88	499790.03	644881.25	419378.97	502575.62	426944.25	395125.34	440791.47	425907.59	456558.97	529686.12	482227.66	551532.06	364493.41	576782.44	695704.94	898891.5	990320.56	892611.19	1084152.5	405770.16	524459.81	730206.75	786943.94	748140.31	980817.06	1067496.62	711589	575232	568896.06	994543.94	676036.06	762783.81	610834.06	337861.03	481992.34	353008.22	305841.53	429396.25	414719.47	435989.28
Tetradecenoic acid (myristoleic acid)	102742.66	88132.25	93721.41	92301.85	98581.15	94146.41	79491.43	149900.7	162950.12	154294.92	153822.88	201612.14	200524.05	179398.95	95793.35	167138.11	177768.25	207697.33	224565.38	194569.12	207939.55	139492.83	137519.06	220892.58	254569.89	204298.3	263584.16	307573.12	128339.38	91815.4	107962.31	143523.05	141505.36	150869.23	144037.11	105704.16	141519.38	94606.45	86202.45	113520.55	105052.03	138276.39
Hexadecenoic acid (Palmitoleic acid)	1922944.38	1351127.5	1276723.5	1526614.5	1302041.12	1342825.38	1187108.38	2044605.38	1928824.38	1977445.38	1968135.88	3345785	2865942.75	2832834	1527774	2247902	3044352.75	3601443.75	3972473.25	3522391.25	4035677.25	2631938.75	1905707	2895743.25	3029286	2872137	2910442	3998128.75	2375021.25	1552806	2172790.75	2692119	2999250.25	3009728.75	2384394.75	1631289	2166386.25	1901903.5	1585848.38	2117516.75	2021811	2290443
Octadecenoic acid (Oleic acid)	29226054	24433738	20776374	23530712	20228658	20453282	21665374	34150108	33407270	32659190	32312822	45511908	44853916	44769232	21635584	24944630	34391276	39327788	43234508	39814352	46830500	31262614	24954022	32170112	32868390	32480882	34953116	40619876	33052782	23887798	30785184	38089524	43900940	51679516	35203260	24361470	33376506	28566640	25836438	31970848	35590360	38163136
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	39237028	19064330	15658153	16363944	15733648	19228898	16439217	26110398	20404002	22473584	25382522	51427220	52914592	54125244	11486133	13755753	24108320	31442274	38408292	38164660	40202980	38372300	19654282	32747946	34624056	36641716	37441564	45972940	41994596	17271632	31273130	44479388	54427204	60422572	40604040	21801040	31761406	23180418	26608654	32282578	35000360	43419264
a-Linolenic acid (Octadecatrienoic acid)	1740113.12	789275.31	723905.06	854279.75	847846.5	839703.5	794989.56	2903533.75	1819210.12	1553332	1489478.12	3461707	3187089.75	3160184	673036.69	739078.81	1385535.62	1803182	1821395	1576858.5	1797212.38	4150119.25	1872561	3111604.25	3296527.75	2961734.75	2517980	3342733.25	3699215.25	1030359.5	1618978.38	2077406.38	2357811.25	2584192.25	1511717.38	1494907.12	1836188.88	1282506.62	1298951.5	1779215.38	1784127.62	2262168.75
Arachidonic acid (Eicosatetraenoic acid)	16358891	5616777.5	4929470.5	6833733.5	7166060	9309564	8679214	11508771	8384254	7393944.5	8841353	23218286	26060736	30690882	6282701.5	5760876	9473604	11972693	15031388	16884608	19108738	15581108	7170893.5	7981594	9282371	10946571	9614852	12783840	23004226	6508824.5	12305271	14401180	21075632	22681590	17412586	13960291	20220462	18620798	24125826	32817110	37621900	51649836
Docosahexaenoic acid	2831275.75	1113814.5	1231173.38	1725146.88	1874223.5	2537792	2220997	1634192	1202382.88	867537.31	969868.44	2907000.75	2924220.75	3087037.25	1396279.38	1337339	2538446.25	2425234.25	2469326	2226059.25	2536860.25	1739507.38	891411.25	1175789.5	1435797.12	1614703	1173837.75	1622430	3819442	1572231.5	2791687.25	2744755.25	3979479.75	3722888.75	2488231.75	2103088	2956531.25	2953439.75	3655436	4396520.5	4642358.5	5916081.5
Eicosapentaenoic acid	2221815	695072.81	625662.5	931348.69	826445.5	1013120.81	849006.44	846108.25	486457.12	328576.34	365908.34	1208698.12	1198921.12	1343760.5	195189.62	197590.19	360319.59	434379.16	484982.16	482895.91	528212.69	639616.56	213278.61	292936.97	337347.84	437393.03	302679.12	413738.38	2180786.5	633536.69	1150023.88	1217760	1720568.62	1806600.38	1116226.38	1028042.5	1509413.62	1252273.5	1580477.38	1871346.5	2162765.5	2896613.25
(8Z-11Z-14Z)-Icosatrienoic acid	1272326.62	563032.19	520798.28	660852.31	673659.31	909582	832796.75	886991.69	673519.19	694648.69	835231.81	2035725.38	2118729.25	2378058.75	409088.34	366306.34	554254.69	634624.31	812867.69	905249.5	1131504.38	856007.19	492748.28	632057.56	770199.44	918426.81	896347.69	1240096.62	1257065.88	551453.56	1096283.12	1423028.62	1859216	2030498.38	1505426.5	854896.94	1269745.38	1138781.38	1460300.38	1961786.38	2093753	2662745.75
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	803360.25	388442	378962.5	414511.59	402858.88	571083.25	539329.25	495965.47	498975.88	369029.59	346638.16	879906.19	891342.75	900564.31	377368.38	333987.5	545988	539695.81	624962.5	576639.31	663610.56	509204.25	412254.66	382982.25	376277.47	359523.88	304677.34	443648.91	889095.75	463217.88	612216.94	656083.38	826440.81	885250.69	604683.94	489528.75	803392.56	918562.94	1090786.12	1174566.38	1403719.62	1697013.62
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	RT	m/z
L-aspartate	C00049	0.489	132.030243
L-cysteine	C00097	1.772	120.012505
L-serine	C00065	0.501	104.035263
ATP	C00002	0.545	505.988434
ADP	C00008	0.553	426.022034
GDP	C00035	0.551	442.009735
CDP	C00112	1.654	402.006958
Cytidine	C00475	0.548	242.07608
IMP	C00130	0.548	347.039917
Inosine	C00294	0.545	267.072266
Urate	C00366	0.548	167.021057
3',5'-Cyclic IMP	C00943	0.513	329.025574
Pyridoxal	C00250	1.658	166.050858
Pyridoxamine 5'-phosphate	C00647	0.568	247.044739
UDP-glucose	C00029	0.493	565.047913
ADP-D-ribose	C01882	0.551	558.064514
NADP+	C00006	0.545	742.068237
Phosphate	C00009	0.478	96.96962
Diphosphate	C00013	0.476	176.935852
D-Glucose	C00031	0.528	179.056015
D-Glucose 6-phosphate	C02965	0.474	259.0224
D-Fructose 1-6-bisphosphate	C00354	0.447	338.988434
1-3-Bisphosphoglycerate	C00236	0.451	264.952118
2/3-Phospho-D-glycerate	C00631	0.462	184.985443
Phosphoenolpyruvate	C00074	0.457	166.975067
Pyruvate	C00022	0.547	87.008781
Lactate	C01432	0.527	89.024414
Maltose	C00208	0.554	341.108856
Mannitol	C00392	0.622	181.071701
D-Ribose	C00121	0.544	149.045609
D-Rhamnose	C01684	0.561	163.061188
D-Arabitol	C01904	0.595	151.061142
Citrate	C00158	0.453	191.019547
Succinate	C00042	0.48	117.019379
Fumarate	C00122	0.472	115.003677
Malate	C00149	0.483	133.014175
Oxaloacetate	C00036	0.455	130.998535
2-Hydroxyglutarate/Citramalate	C02630	0.486	147.029846
Itaconate	C00490	0.48	129.019394
6-Phospho-D-gluconate	C00345	0.456	275.017487
Sedoheptulose 1-phosphate	C06222	0.473	289.033112
alpha-D-Ribose 1-phosphate	C00620	0.478	229.011765
10-Formyldihydrofolate	C03204	0.548	470.151428
Argininosuccinate	C03406	1.597	289.119354
N-Acetylneuraminate	C00270	0.545	308.098694
N-Glycoloyl-neuraminate	C03410	1.761	324.094238
1-4-beta-D-Xylan	C02352	0.529	131.035034
N-Succinyl-L-glutamate 5-semialdehyde	C05932	0.516	230.064499
2S-5S-Methionine sulfoximine	C03829	1.605	179.047607
3-Sulfocatechol	C06336	1.624	188.986328
Indole-3-acetaldehyde	C00637	1.646	158.061111
Indolepyruvate	C00331	1.647	202.053421
2-Oxoadipate	C00322	0.527	159.029877
3-Methyleneoxindole	C02796	1.783	144.045441
Dopamine	C03758	1.585	152.071701
Glycerol 3-phosphate	C00093	0.565	171.007797
Sphingosine 1-phosphate	C06124	2.182	378.241608
Sphinganine 1-phosphate	C01120	2.224	380.257111
Pentanoate (valerate)	C00803	1.653	101.060707
Hexanoic acid (caproate)	C01585	1.734	115.076523
Heptanoic acid	C17714	1.687	129.092163
Octanoic acid (caprylate)	C06423	1.906	143.107803
Decanoic acid (caprate)	C01571	2.026	171.139008
Dodecanoic acid (lauric acid)	C02679	2.125	199.170258
Tetradecenoic acid (myristoleic acid)	C08322	2.155	225.185883
Hexadecenoic acid (Palmitoleic acid)	C08362	2.291	253.217514
Octadecenoic acid (Oleic acid)	C00712	2.478	281.248749
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	2.31	279.232941
a-Linolenic acid (Octadecatrienoic acid)	C06427	2.208	277.217438
Arachidonic acid (Eicosatetraenoic acid)	C00219	2.256	303.232971
Docosahexaenoic acid	C06429	2.201	327.233154
Eicosapentaenoic acid	C06428	2.168	301.217377
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	2.351	305.248718
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	2.271	329.248749
METABOLITES_END
#END