#METABOLOMICS WORKBENCH cclish_20250922_121014 DATATRACK_ID:6471 STUDY_ID:ST004239 ANALYSIS_ID:AN007056 PROJECT_ID:PR002663
VERSION             	1
CREATED_ON             	September 22, 2025, 12:20 pm
#PROJECT
PR:PROJECT_TITLE                 	Loss of P. falciparum Amino Acid Transporter (ApiAT2) Function Increases
PR:PROJECT_TITLE                 	Intracellular Proline and Confers Resistance to Prolyl-tRNA Synthetase
PR:PROJECT_TITLE                 	Inhibitors
PR:PROJECT_SUMMARY               	Plasmodium falciparum evades the antimalarial activity of proline-competitive
PR:PROJECT_SUMMARY               	prolyl-tRNA synthetase (PfProRS) inhibitors, such as halofuginone (HFG), by a
PR:PROJECT_SUMMARY               	unique resistance mechanism termed the Adaptive Proline Response (APR). The APR
PR:PROJECT_SUMMARY               	is characterized by a marked elevation of intracellular proline following drug
PR:PROJECT_SUMMARY               	exposure. Contrary to initial expectations, the APR is not mediated by
PR:PROJECT_SUMMARY               	alterations in canonical proline metabolic pathways involving arginase (PfARG)
PR:PROJECT_SUMMARY               	and ornithine aminotransferase (PfOAT). Instead, we identified loss-of-function
PR:PROJECT_SUMMARY               	mutations in the Apicomplexan Amino acid Transporter 2 (PfApiAT2) as the primary
PR:PROJECT_SUMMARY               	genetic driver of this resistance phenotype. Importantly, reversion of these
PR:PROJECT_SUMMARY               	mutations to wildtype effectively suppresses the APR, establishing PfApiAT2 as
PR:PROJECT_SUMMARY               	the molecular determinant of this novel resistance mechanism. The elucidation of
PR:PROJECT_SUMMARY               	the APR significantly advances our understanding of antimalarial drug
PR:PROJECT_SUMMARY               	resistance. By delineating the role of PfApiAT2 in this process, we establish
PR:PROJECT_SUMMARY               	critical insights for the development of strategies to circumvent PfProRS
PR:PROJECT_SUMMARY               	inhibitor resistance for future antimalarial therapies.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:DEPARTMENT                    	Metabolomics Platform
PR:LAST_NAME                     	Clish
PR:FIRST_NAME                    	Clary
PR:ADDRESS                       	300 Binney Street, Cambridge, MA, 02142, USA
PR:EMAIL                         	clary@broadinstitute.org
PR:PHONE                         	617-714-7654
PR:FUNDING_SOURCE                	NIH-NIAID R01AI143723 and R21AI132981; NIH-NIGMS T32 GM008666 and F31AI129412;
PR:FUNDING_SOURCE                	Bill and Melinda Gates Foundation OPP1132451 and OPP1086203; and the Harvard
PR:FUNDING_SOURCE                	Defeating Malaria Initiative
PR:PROJECT_COMMENTS              	5 experiements
PR:CONTRIBUTORS                  	Selina Bopp, Lọla Fagbami, Amy Deik, Claudia Taccheri, Akansha Pant, Madeline
PR:CONTRIBUTORS                  	Luth, Daisy Chen, Mark A. Tye, Imran Ullah, Robert Morris, Wilhelm Haas,
PR:CONTRIBUTORS                  	Elizabeth A. Winzeler, Clary B. Clish, Amanda K. Lukens, Ralph Mazitschek, Dyann
PR:CONTRIBUTORS                  	F. Wirth
#STUDY
ST:STUDY_TITLE                   	Labeled amino acid uptake from multiplexed isotope media
ST:STUDY_SUMMARY                 	Plasmodium falciparum evades the antimalarial activity of proline-competitive
ST:STUDY_SUMMARY                 	prolyl-tRNA synthetase (PfProRS) inhibitors, such as halofuginone (HFG), by a
ST:STUDY_SUMMARY                 	unique resistance mechanism termed the Adaptive Proline Response (APR). The APR
ST:STUDY_SUMMARY                 	is characterized by a marked elevation of intracellular proline following drug
ST:STUDY_SUMMARY                 	exposure. Contrary to initial expectations, the APR is not mediated by
ST:STUDY_SUMMARY                 	alterations in canonical proline metabolic pathways involving arginase (PfARG)
ST:STUDY_SUMMARY                 	and ornithine aminotransferase (PfOAT). Instead, we identified loss-of-function
ST:STUDY_SUMMARY                 	mutations in the Apicomplexan Amino acid Transporter 2 (PfApiAT2) as the primary
ST:STUDY_SUMMARY                 	genetic driver of this resistance phenotype. Importantly, reversion of these
ST:STUDY_SUMMARY                 	mutations to wildtype effectively suppresses the APR, establishing PfApiAT2 as
ST:STUDY_SUMMARY                 	the molecular determinant of this novel resistance mechanism. The elucidation of
ST:STUDY_SUMMARY                 	the APR significantly advances our understanding of antimalarial drug
ST:STUDY_SUMMARY                 	resistance. By delineating the role of PfApiAT2 in this process, we establish
ST:STUDY_SUMMARY                 	critical insights for the development of strategies to circumvent PfProRS
ST:STUDY_SUMMARY                 	inhibitor resistance for future antimalarial therapies. In this study, wild-type
ST:STUDY_SUMMARY                 	Dd2 parasites were exposed the isotope labeled amino acids (proline(+1),
ST:STUDY_SUMMARY                 	arginine(+2), glutamine(+5)) in the media and cellular uptake was evaluated at
ST:STUDY_SUMMARY                 	the indicated timepoints. Both iRBC and freed (saponin-released) parasite
ST:STUDY_SUMMARY                 	samples were assessed as well as an unlabeled control. Uninfected RBCs (uRBCs)
ST:STUDY_SUMMARY                 	were also run as a control.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:DEPARTMENT                    	Metabolomics Platform
ST:LAST_NAME                     	Clish
ST:FIRST_NAME                    	Clary
ST:ADDRESS                       	300 Binney Street, Cambridge, MA 02142
ST:EMAIL                         	clary@broadinstitute.org
ST:PHONE                         	617-714-7654
ST:NUM_GROUPS                    	24
ST:TOTAL_SUBJECTS                	72
ST:STUDY_COMMENTS                	Study 5 of 5
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Plasmodium falciparum
SU:TAXONOMY_ID                   	5833
SU:SPECIES_GROUP                 	Unicellular parasites
#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           	-	Study5_uRBCs_labeled_0h_R1	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0001_MAZ_FAG7_HP-43.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_0.5h_R1	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0.5 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0002_MAZ_FAG7_HP-44.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_1h_R1	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:1 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0003_MAZ_FAG7_HP-45.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_2h_R1	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:2 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0004_MAZ_FAG7_HP-46.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_6h_R1	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:6 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0005_MAZ_FAG7_HP-47.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_10h_R1	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:10 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0006_MAZ_FAG7_HP-48.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_0h_R2	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0025_MAZ_FAG7_HP-67.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_0.5h_R2	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0.5 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0026_MAZ_FAG7_HP-68.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_1h_R2	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:1 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0027_MAZ_FAG7_HP-69.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_2h_R2	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:2 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0028_MAZ_FAG7_HP-70.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_6h_R2	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:6 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0029_MAZ_FAG7_HP-71.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_10h_R2	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:10 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0030_MAZ_FAG7_HP-72.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_0h_R3	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0049_MAZ_FAG7_HP-91.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_0.5h_R3	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0.5 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0050_MAZ_FAG7_HP-92.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_1h_R3	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:1 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0051_MAZ_FAG7_HP-93.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_2h_R3	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:2 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0052_MAZ_FAG7_HP-94.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_6h_R3	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:6 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0053_MAZ_FAG7_HP-95.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_uRBCs_labeled_10h_R3	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:10 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0054_MAZ_FAG7_HP-96.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_0h_R1	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0007_MAZ_FAG7_HP-49.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_0.5h_R1	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0008_MAZ_FAG7_HP-50.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_1h_R1	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:1 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0009_MAZ_FAG7_HP-51.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_2h_R1	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:2 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0010_MAZ_FAG7_HP-52.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_6h_R1	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:6 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0011_MAZ_FAG7_HP-53.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_10h_R1	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:10 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0012_MAZ_FAG7_HP-54.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_0h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0013_MAZ_FAG7_HP-55.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_0.5h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0014_MAZ_FAG7_HP-56.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_1h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0015_MAZ_FAG7_HP-57.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_2h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0016_MAZ_FAG7_HP-58.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_6h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0017_MAZ_FAG7_HP-59.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_10h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Replicate=1; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0018_MAZ_FAG7_HP-60.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_0h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Replicate=1; Tracer=none; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0019_MAZ_FAG7_HP-61.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_0.5h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=1; Tracer=none; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0020_MAZ_FAG7_HP-62.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_1h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Replicate=1; Tracer=none; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0021_MAZ_FAG7_HP-63.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_2h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Replicate=1; Tracer=none; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0022_MAZ_FAG7_HP-64.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_6h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Replicate=1; Tracer=none; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0023_MAZ_FAG7_HP-65.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_10h_R1	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Replicate=1; Tracer=none; Date Generated=5/10/2016; RAW_FILE_NAME(Raw_file_name)=0024_MAZ_FAG7_HP-66.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_0h_R2	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0031_MAZ_FAG7_HP-73.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_0.5h_R2	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0032_MAZ_FAG7_HP-74.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_1h_R2	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:1 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0033_MAZ_FAG7_HP-75.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_2h_R2	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:2 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0034_MAZ_FAG7_HP-76.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_6h_R2	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:6 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0035_MAZ_FAG7_HP-77.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_10h_R2	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:10 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0036_MAZ_FAG7_HP-78.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_0h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0037_MAZ_FAG7_HP-79.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_0.5h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0038_MAZ_FAG7_HP-80.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_1h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0039_MAZ_FAG7_HP-81.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_2h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0040_MAZ_FAG7_HP-82.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_6h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0041_MAZ_FAG7_HP-83.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_10h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Replicate=2; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0042_MAZ_FAG7_HP-84.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_0h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Replicate=2; Tracer=none; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0043_MAZ_FAG7_HP-85.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_0.5h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=2; Tracer=none; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0044_MAZ_FAG7_HP-86.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_1h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Replicate=2; Tracer=none; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0045_MAZ_FAG7_HP-87.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_2h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Replicate=2; Tracer=none; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0046_MAZ_FAG7_HP-88.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_6h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Replicate=2; Tracer=none; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0047_MAZ_FAG7_HP-89.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_10h_R2	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Replicate=2; Tracer=none; Date Generated=5/11/2016; RAW_FILE_NAME(Raw_file_name)=0048_MAZ_FAG7_HP-90.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_0h_R3	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0055_MAZ_FAG7_HP-97.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_0.5h_R3	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0056_MAZ_FAG7_HP-98.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_1h_R3	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:1 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0057_MAZ_FAG7_HP-99.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_2h_R3	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:2 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0058_MAZ_FAG7_HP-100.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_6h_R3	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:6 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0059_MAZ_FAG7_HP-101.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_PAR_labeled_10h_R3	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:10 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0060_MAZ_FAG7_HP-102.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_0h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0061_MAZ_FAG7_HP-103.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_0.5h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0062_MAZ_FAG7_HP-104.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_1h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0063_MAZ_FAG7_HP-105.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_2h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0064_MAZ_FAG7_HP-106.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_6h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0065_MAZ_FAG7_HP-107.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_labeled_10h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Replicate=3; Tracer=15N Pro  15N,13C Arg  5C13 Gln; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0066_MAZ_FAG7_HP-108.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_0h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Replicate=3; Tracer=none; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0067_MAZ_FAG7_HP-109.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_0.5h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Replicate=3; Tracer=none; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0068_MAZ_FAG7_HP-110.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_1h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Replicate=3; Tracer=none; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0069_MAZ_FAG7_HP-111.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_2h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Replicate=3; Tracer=none; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0070_MAZ_FAG7_HP-112.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_6h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Replicate=3; Tracer=none; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0071_MAZ_FAG7_HP-113.raw
SUBJECT_SAMPLE_FACTORS           	-	Study5_Dd2_iRBC_unlabeled_10h_R3	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Replicate=3; Tracer=none; Date Generated=5/12/2016; RAW_FILE_NAME(Raw_file_name)=0072_MAZ_FAG7_HP-114.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Highly synchronous (within 4 h) late trophozoite stage parasites were
CO:COLLECTION_SUMMARY            	magnetically purified with MACS LD columns (Miltenyi Biotec Inc., San Diego, CA,
CO:COLLECTION_SUMMARY            	USA). Each sample was incubated for 10hr with either labeled or unlabeled media,
CO:COLLECTION_SUMMARY            	harvested by centrifugation, washed twice in PBS, and then suspended in 10 μl
CO:COLLECTION_SUMMARY            	PBS (Life Technologies, Carlsbad, CA, USA). Polar metabolites were extracted
CO:COLLECTION_SUMMARY            	using nine volumes of 74.9:24.9:0.2 (v/v/v) acetonitrile/methanol/formic acid
CO:COLLECTION_SUMMARY            	containing stable isotope-labeled internal standards (0.2 ng/μl valine-d8
CO:COLLECTION_SUMMARY            	(Sigma Aldrich, St. Louis, MO, USA); and 0.2 ng/μl phenylalanine-d8 (Cambridge
CO:COLLECTION_SUMMARY            	Isotope Laboratories, Tewksbury, MA, USA) and stored at −80°C prior to the
CO:COLLECTION_SUMMARY            	metabolite profiling assays.
CO:SAMPLE_TYPE                   	Cultured cells
CO:COLLECTION_LOCATION           	Harvard Chan School of Public Health, 665 Huntington Ave. Boston, MA 02115
CO:VOLUMEORAMOUNT_COLLECTED      	100 uL
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Cultures were cultured in 5% human O+ hematocrit and maintained under standard
TR:TREATMENT_SUMMARY             	conditions [RPMI 1640 (Life Technologies) supplemented with 28 mM NaHCO3
TR:TREATMENT_SUMMARY             	(Sigma), 25 mM HEPES (Sigma), 50 mg/ml hypoxanthine (Sigma), 25 μg/ml
TR:TREATMENT_SUMMARY             	gentamycin (Sigma), and 0.5% AlbuMAX II (Life Technologies)] until preparation
TR:TREATMENT_SUMMARY             	for treatment. In preparation for treatment, 25mL synchronized parasites culture
TR:TREATMENT_SUMMARY             	at ~5% parasitemia and 32-36hr staging at beginning of experiment were pelleted
TR:TREATMENT_SUMMARY             	and resuspended in 4mL serum-free RPMI (Incomplete Media). Parasites were
TR:TREATMENT_SUMMARY             	magnetically purified with an LD column (Miltenyi Biotec Inc., San Diego, CA,
TR:TREATMENT_SUMMARY             	USA) and washed until the flow thru ran clear. The column was removed from the
TR:TREATMENT_SUMMARY             	magnet and each sample eluted in 2mL incomplete RPMI. Samples were divided into
TR:TREATMENT_SUMMARY             	two microfuge tubes, each receiving half (1mL) of the cell suspension. Cells
TR:TREATMENT_SUMMARY             	were pelleted and resuspended in either incomplete RPMI (unlabeled) or our
TR:TREATMENT_SUMMARY             	Triplex labeled RPMI media (RPMI media first prepared without proline,
TR:TREATMENT_SUMMARY             	glutamine, or arginine and then supplemented with isotope labeled amino acids at
TR:TREATMENT_SUMMARY             	regular RPMI concentrations: Pro+1 [0.17 mM], Arg+2 [0.38 mM], and Gln+5 [2.05
TR:TREATMENT_SUMMARY             	mM]). Parasites were incubated in labeled or unlabeled media for 10h at 37ºC
TR:TREATMENT_SUMMARY             	under standard malaria gas mixture. Samples were harvested by centrifugation,
TR:TREATMENT_SUMMARY             	washed twice, and then polar metabolites extracted.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Each sample was washed twice in PBS and then suspended in 10 μl PBS (Life
SP:SAMPLEPREP_SUMMARY            	Technologies, Carlsbad, CA, USA). Polar metabolites were extracted using nine
SP:SAMPLEPREP_SUMMARY            	volumes of 74.9:24.9:0.2 (v/v/v) acetonitrile/methanol/formic acid containing
SP:SAMPLEPREP_SUMMARY            	stable isotope-labeled internal standards (0.2 ng/μl valine-d8 (Sigma Aldrich,
SP:SAMPLEPREP_SUMMARY            	St. Louis, MO, USA); and 0.2 ng/μl phenylalanine-d8 (Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories, Tewksbury, MA, USA) and stored at −80°C prior to the metabolite
SP:SAMPLEPREP_SUMMARY            	profiling assays.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Chromatography method 1 (HILIC-POS)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Water Atlantis HILIC (150 x 2.1 mm, 3 μm)
CH:SOLVENT_A                     	100% Water; 10 mM Ammonium formate; 0.1% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.1% Formic acid
CH:FLOW_GRADIENT                 	Chromatographic separation was performed using an isocratic elution at a flow
CH:FLOW_GRADIENT                 	rate of 250 μL/min with 5% mobile phase A (10 mM ammonium formate and 0.1%
CH:FLOW_GRADIENT                 	formic acid in water) for 1 minute. This was followed by a linear gradient to
CH:FLOW_GRADIENT                 	40% mobile phase B (acetonitrile with 0.1% formic acid) over 10 minutes. At 10
CH:FLOW_GRADIENT                 	minutes, the gradient was returned to initial isocratic conditions (5% mobile
CH:FLOW_GRADIENT                 	phase A) and held until 18 minutes, at which point MS acquisition was stopped.
CH:FLOW_GRADIENT                 	The column was equilibrated with 5% mobile phase A at a flow rate of
CH:FLOW_GRADIENT                 	400 μL/min for 12 minutes, followed by a reduction to the initial flow rate
CH:FLOW_GRADIENT                 	of 250 μL/min for 2 minutes before the next injection.
CH:FLOW_RATE                     	250 μL/min
CH:COLUMN_TEMPERATURE            	30
CH:INTERNAL_STANDARD             	L-Phenylalanine-d8 (CIL, DLM-372-1), L-Valine-d8 (Sigma, 486027)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Mass spectroscopic (MS) analyses were performed by using electrospray ionization
MS:MS_COMMENTS                   	in the positive ion mode using full scan analysis over 70 to 800 m/z at 70 000
MS:MS_COMMENTS                   	resolution and 3 Hz data acquisition rate. Other MS settings were as follows:
MS:MS_COMMENTS                   	sheath gas 40, sweep gas 2, spray voltage 3.5 kV, capillary temperature 350 °C,
MS:MS_COMMENTS                   	S-lens RF 40, heater temperature 300 °C, microscans 1, automatic gain control
MS:MS_COMMENTS                   	target 1e6, and maximum ion time 250 ms. Raw data were processed using
MS:MS_COMMENTS                   	TraceFinder 3.3 software (Thermo Fisher Scientific; Waltham, MA) and Progenesis
MS:MS_COMMENTS                   	QI (Nonlinear Dynamics; Newcastle upon Tyne, UK). Metabolite identities were
MS:MS_COMMENTS                   	confirmed using authentic reference standards or reference samples.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak areas
MS_METABOLITE_DATA_START
Samples	Study5_uRBCs_labeled_0h_R1	Study5_uRBCs_labeled_0.5h_R1	Study5_uRBCs_labeled_1h_R1	Study5_uRBCs_labeled_2h_R1	Study5_uRBCs_labeled_6h_R1	Study5_uRBCs_labeled_10h_R1	Study5_uRBCs_labeled_0h_R2	Study5_uRBCs_labeled_0.5h_R2	Study5_uRBCs_labeled_1h_R2	Study5_uRBCs_labeled_2h_R2	Study5_uRBCs_labeled_6h_R2	Study5_uRBCs_labeled_10h_R2	Study5_uRBCs_labeled_0h_R3	Study5_uRBCs_labeled_0.5h_R3	Study5_uRBCs_labeled_1h_R3	Study5_uRBCs_labeled_2h_R3	Study5_uRBCs_labeled_6h_R3	Study5_uRBCs_labeled_10h_R3	Study5_Dd2_PAR_labeled_0h_R1	Study5_Dd2_PAR_labeled_0.5h_R1	Study5_Dd2_PAR_labeled_1h_R1	Study5_Dd2_PAR_labeled_2h_R1	Study5_Dd2_PAR_labeled_6h_R1	Study5_Dd2_PAR_labeled_10h_R1	Study5_Dd2_iRBC_labeled_0h_R1	Study5_Dd2_iRBC_labeled_0.5h_R1	Study5_Dd2_iRBC_labeled_1h_R1	Study5_Dd2_iRBC_labeled_2h_R1	Study5_Dd2_iRBC_labeled_6h_R1	Study5_Dd2_iRBC_labeled_10h_R1	Study5_Dd2_iRBC_unlabeled_0h_R1	Study5_Dd2_iRBC_unlabeled_0.5h_R1	Study5_Dd2_iRBC_unlabeled_1h_R1	Study5_Dd2_iRBC_unlabeled_2h_R1	Study5_Dd2_iRBC_unlabeled_6h_R1	Study5_Dd2_iRBC_unlabeled_10h_R1	Study5_Dd2_PAR_labeled_0h_R2	Study5_Dd2_PAR_labeled_0.5h_R2	Study5_Dd2_PAR_labeled_1h_R2	Study5_Dd2_PAR_labeled_2h_R2	Study5_Dd2_PAR_labeled_6h_R2	Study5_Dd2_PAR_labeled_10h_R2	Study5_Dd2_iRBC_labeled_0h_R2	Study5_Dd2_iRBC_labeled_0.5h_R2	Study5_Dd2_iRBC_labeled_1h_R2	Study5_Dd2_iRBC_labeled_2h_R2	Study5_Dd2_iRBC_labeled_6h_R2	Study5_Dd2_iRBC_labeled_10h_R2	Study5_Dd2_iRBC_unlabeled_0h_R2	Study5_Dd2_iRBC_unlabeled_0.5h_R2	Study5_Dd2_iRBC_unlabeled_1h_R2	Study5_Dd2_iRBC_unlabeled_2h_R2	Study5_Dd2_iRBC_unlabeled_6h_R2	Study5_Dd2_iRBC_unlabeled_10h_R2	Study5_Dd2_PAR_labeled_0h_R3	Study5_Dd2_PAR_labeled_0.5h_R3	Study5_Dd2_PAR_labeled_1h_R3	Study5_Dd2_PAR_labeled_2h_R3	Study5_Dd2_PAR_labeled_6h_R3	Study5_Dd2_PAR_labeled_10h_R3	Study5_Dd2_iRBC_labeled_0h_R3	Study5_Dd2_iRBC_labeled_0.5h_R3	Study5_Dd2_iRBC_labeled_1h_R3	Study5_Dd2_iRBC_labeled_2h_R3	Study5_Dd2_iRBC_labeled_6h_R3	Study5_Dd2_iRBC_labeled_10h_R3	Study5_Dd2_iRBC_unlabeled_0h_R3	Study5_Dd2_iRBC_unlabeled_0.5h_R3	Study5_Dd2_iRBC_unlabeled_1h_R3	Study5_Dd2_iRBC_unlabeled_2h_R3	Study5_Dd2_iRBC_unlabeled_6h_R3	Study5_Dd2_iRBC_unlabeled_10h_R3
Factors	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0.5 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:1 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:2 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:6 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:10 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0.5 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:1 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:2 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:6 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:10 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:0.5 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:1 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:2 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:6 h	Sample source:uninfected RBC (uRBC) | Parasite_type:uninfected RBCs | Parasite_line:Control RBCs | Timepoint:10 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:1 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:2 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:6 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:10 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:1 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:2 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:6 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:10 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:1 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:2 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:6 h	Sample source:free parasites | Parasite_type:Saponin | Parasite_line:Dd2 | Timepoint:10 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:0.5 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:1 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:2 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:6 h	Sample source:infected RBC (iRBC) | Parasite_type:iRBC | Parasite_line:Dd2 | Timepoint:10 h
phenylalanine-d8	273437103	263235975	282843033	303484237	290149889	291221954	310094346	246161926	251982951	286778621	269312727	262566946	316803018	272899795	259130425	272702815	269132818	373746378	358462576	335817744	327405411	334589045	359871498	343929719	295234755	298973894	380458597	386143455	298719115	452003567	279443665	309181361	288726721	256784907	294233170	348099333	372274104	384900701	343583177	338079339	324106280	334048922	305078270	312913578	273815064	428905913	375292508	299723607	321259891	345850248	283828823	372011420	380745778	394441358	324355036	351355524	345390589	328759990	473350357	488425920	357149844	290539261	356395501	318328760	469171581	299847851	280021545	298159292	306196030	294262525	381552878	412353599
valine-d8	71383291	71212111	69506254	75370370	78718577	70648313	79772501	71278046	76322039	76113778	72091378	70902080	85911204	78580582	73313988	72607419	75606926	93695233	83337195	84363301	76889902	80221419	91024253	77907372	83076770	78688028	91287409	90071035	79437533	101327848	73944904	82958633	71870961	70820898	77654668	85800892	81607507	83825791	82821539	80348672	77746691	73757239	75956818	69625115	76633361	99681500	88608606	73956726	76686249	83900044	76508585	87959477	90365547	86681876	79690155	86539342	78146009	79921696	101300997	114618871	89899884	80583298	86478752	82537003	109565700	82076737	76593932	82418238	83034014	76832076	95201436	95988416
1-methyladenosine																							58994															81578	144600	431206	266483					358395	267299																									
1-methylhistamine																																																																								
1-methylnicotinamide	9795286	9587102	9853293	8981524	6429928	8543380	9243199	8541318	8303046	9308309	8701048	7831288	6961949	6163823	6815589	6878915	6365648	5781928	3165006	3405531	3096674	2957395	2969018	3158599	2881376	2367511	2545372	2344597	3673822	3429216	2998229	2682298	2519689	2571776	3166795	3453718	2880903	2405487	2577074	3138012	3164542	2829910	2703375	2368233	2518122	2869188	3506108	2534926	2881887	2811380	3074787	2682661	2965778	2472249	3311529	3136089	3014019	3302824	2991239	3594799	2939863	2724763	2606618	2706989	3716796	3810370	3344215	3186477	2410082	2894687	3348429	3551200
1-pyrroline-5-carboxylate	216570	145990	249274	517121	243489	475152	459777	257219	199937	427547	443759	340294	325350	224785	372992	394158	276903	412903							188646	221531	266072	283991	203276	324859	286662	309499	228954	322720	235228	281537							239625	206394	144595	274678	124112	193352	283195	226126	171509	230781	335079	410606							283034	271344	189830	234258	276526	192286	220608	217989	169906	252052	239886	194569
1-pyrroline-5-carboxylase[15]N	696528	724884	788501	679232	493263	797363	540105	468093	559709	407249	591899	534138	568492	418022	581451	678079	393500	551695							93448	81488	134775	147317	122462	172264	142964	89663	178402	232608	224100	164289							137024		150290	204134	131836	135567	161344	94705	152548	164101	240716	176673							214491	176292	267905	205583	225257	160054	222381		165387	183897	183381	190503
1-pyrroline-5-carboxylate[13]C1[15]N1	51818												51357	24390	20701												9705															118877																		9964												
1-pyrroline-5-carboxylate[13]C5		214426	396110	530408	359780	747142		165718	256616	373490	589433	601795		95798	310274	523641	701401	673723								48179	99896	118331	192211	244026														116455	129249	275258	276133	310831															112919	162796	330778	262930						
2-deoxycytidine																			1136066	813637	1190077	798117	1475011	1585958	3667086	1848421	2610607	1863613	1716517	2849558	2260751	3122547	2430470	2283251	3128765	3166145	5792796	3824015	2953194	6669604	8643456	8900852	13214345	7045651	7283815	11714501	11661065	10844449	13095375	7354920	8638318	11487884	14031269	13067145	1139862	715316	773191	877408	889887	1304423	2324546	1257273	1585148	1427601	1993055	1131540	2030364	1680326	2216215	2124997	2194849	2316468
5-adenosylhomocysteine				89415															2583883	2260172	2454532	1707987	2759473	1623355	1807850	1567834	2382395	3161165	2366960	2804841	2206662	1659860	2817795	3124822	3147137	4123100	7621513	6746058	5150709	10339512	13806470	9270616	6311187	10101322	4249692	5879351	5981037	4307861	5867642	5824351	4658883	7493426	7847676	958720	1705035	1372077	1135314	1511528	1660138	1787360	3206850	2848374	3256155	2963936	3261257	2955236	2616023	2525727	3126671	3206787	3646701	4274456
5-aminolevulinic acid	20839524	25082345	31388972	73394264	37478998	73541949	42240788	26519028	27787795	51266015	43322003	53876049	17601239	17241737	20774285	26854015	39873040	50530793	11087265	3018688	3845998	2333478	4513271	1751120	35900382	31308511	41415839	37005957	30699436	31550218	34448039	41769007	39614134	39288346	38663283	36709403	4691859	4868828	3416716	8527309	7525152	4423722	40451500	43908014	28602641	41779348	35315616	28395095	38997561	40551477	35953209	46512356	50389243	43252446	2195991	1322645	793472	1919628	1434192	2061180	40880436	29981022	35011197	28912543	34759596	24875346	34102101	34194914	34060783	34664688	36017295	40187537
5-hydroxytryptophan	408158	293837	211140	102595	18288	185158	282461	202142	53454	101127	173785	88673	349351	156116	297338	219026	231744	101357							214372	76004	89401																517194	321804	219609	378906	324433		777886	524052	280293	436006	469429	231089							88342											
acetylcholine																																																																								
adenosine	3058387	4197507	2012191	2786841	1041759	1549054	1238543	1227694	1513675	1963817	1196746	1018464	1492771	864742	1282272	941166	966805	1735784	8598128	7046623	9224612	3596272	5985315	4405298	11783338	9753830	13197886	9659907	4421773	12412923	5666101	11220381	6147170	4776477	4447521	10369759	7679830	8822155	7805340	12022593	11494334	6297068	11463840	12068990	15467852	27281215	15731962	5301382	17541574	11746501	18601007	19545973	27884645	10187061	4583089	5108755	4000714	3885641	5121370	7315613	6563543	4502403	6779530	3880350	8883777	3142451	4190829	5369152	4497397	3827175	6201314	8190358
ADMA	5907204	5093752	1880433	3488699	660687	732484	3031181	1331254	1463031	984762	1173414	564061	6459964	3606538	3315948	1240090	658983	859850	9727415	11716916	13383545	6557064	8657012	4616526	42210547	41823804	52192001	33053725	19770235	19705688	35409811	51202853	34733834	32004553	26612877	27787068	26073217	27849518	21155425	33394963	38811611	24738453	75122475	83665470	62229876	87379906	68834958	43825552	78318165	75006730	52551752	88865385	103775923	57258998	7062026	8251698	5570967	5505025	4754491	8238446	22792143	22478762	24870905	16895160	14254237	9178707	18256414	19843444	20009538	16562037	19170998	20841586
alanine	20563094	18289016	13964865	11391329	2292066	3447898	16899840	12819955	9036849	7566987	4152397	2735675	30727678	19000786	22483223	13453664	5610214	4645372	2080303	2529461	2983278	1028061	1363645	953778	22657509	18737841	26354966	18325121	16448929	17051253	19168743	27456605	19143289	20078671	18953537	17764860	4685863	3411766	3916116	5078908	4609495	1936426	34940122	31848485	22879445	37877904	33928147	20032590	33870445	32501951	26107148	36682106	39256833	21860472	1286230	968942	654546	790063	676609	4020950	8895785	6123117	6682178	4866277	9548595	8211116	6601084	6981284	6911484	6135490	10522274	12931564
allantoin	4883171	5215151	3437505	1991052	298467	457037	6953530	3164438	1617964	1264733	539382	262895	8035889	4423874	4119469	1629684	509813	325045		919819	320934		187510		989577	329962	304299		51031		131719	1075931		170237											110763			66940	77529		76713		137202							150559	71240				172139						170410	80477
alpha-glycerophosphocholine	25803339	24631374	23041715	20894823	12933343	23645179	19197807	16020857	14600507	16996449	18360715	17900034	173911251	124777770	175317829	163092982	137681987	142324535	51367136	45964304	39379413	15202748	21662439	18406046	69078762	67692681	77028718	42333087	32942714	43712174	56179073	83923923	47634528	33916449	31568369	35051483	110501783	129937101	115268019	93664935	68396507	99211920	203575268	202611143	152441733	157600248	101277099	118111976	203917945	177572025	115491085	119841853	126513383	155382561	29833010	26475379	20718993	16091068	12869962	17051410	53814679	44305190	49089664	37590392	37048649	26584076	43751044	44249237	42147742	32363906	33800228	38775420
anserine	111783	138754	90692	73338		67921		105869	186019	108331	156997		223651	155516	267285	179622	160049	191710							1527073														25842								42637								34844										62445						80558	
anthranilic acid	275030	65180	87291	55835			61908			146924							236289		601811						143450	110568			110243	240643		404026	41993	50757				309237		171678	199004		233542	426289		506166	397357	441249	266785	124850		249227	303826	244361																		167773
arginine	361939928	118783587	40100858	99059271	16523959	18814536	421055915	37171386	29408102	24719138	31771710	13955903	434093606	71929708	47630794	20894246	17611786	19388067	728970863	179107669	159084119	76180745	72770088	57563544	978514492	355472596	385482455	197577214	106969576	82623998	952004909	1167682085	1145669061	1079456492	1164529447	1536017920	813392858	317329122	189875246	240591558	251829874	158115790	1502790620	660889303	365247902	448592545	347483159	193654581	1501771717	1554687599	1320496223	1933670001	2019749518	2038991259	358163621	122687130	92620774	62098530	57496377	132674933	1155356431	349230573	274105432	133332168	106182830	70703563	1004304875	1072712823	1132366760	1138118771	1319769743	1597612021
arginine[15]N	5344608	4632686	4044571	5525747	3105854	5153238	5010584	3024464	3138330	3436192	4531643	4179238	4753688	2471374	2876269	3203641	3837151	3763041	8907178	3599778	3811084	2148982	2862344	2077104	12007621	6944116	8656819	6264089	5266155	6936043	11952022	15167171	14443816	13128103	15353380	20586621	10675001	6807812	4124659	6057121	6269142	6315479	19565934	14448150	8312731	11723933	10305179	9042168	20040134	20249073	17034218	23822026	25199017	24211879	4394942	2898593	2065283	1891563	1840394	2829910	15316359	7121120	7014229	5421227	7488651	5625703	13530477	13584150	14338175	14250300	17958140	21513581
arginine[13]C1[15]N1	233485881	737960458	835432370	1000317533	702682627	1142358517	1186424	607512171	645876077	762110983	1007902352	951408582	905218	376562639	556773490	709446007	845399323	826534578	16872786	350682217	414102312	276293725	428377914	307601700	4214452	592911785	848485058	861417579	887254970	1283936324	11986976	9277116	3118450	3107464	2169053	8985595	22848280	582782423	358486755	688389989	724870311	984208123	4900802	1120537156	854479350	1280793044	1374457144	1452271350	9699194	4621278	3797122	2566779	3277613	3290468	24148601	289209155	215127442	274202272	248992026	297324000	2827457	628878656	840806958	849321631	1189491895	1017404448	10041910	3699018	2986525	2294294	1849788	1757084
arginine [13]C5																																																																								
argininosuccinate																																																																								
asparagine	11919171	14611616	13581287	15736847	11108805	24422286	13194181	12427026	11138049	14632540	19613044	22003158	17810285	14125791	18596841	18746222	20157032	24055405	4815349	2247731	2562637	1172662	2075135	1071954	25615070	24158549	27990256	22930028	20079998	19657784	22249995	31356208	22615944	23561205	21473599	19915452	5049078	4903585	4213310	6233021	5050549	2453050	41884366	38795323	33035248	46530824	37939330	29894637	43263201	42493171	34683465	47180938	46570829	40251305	1290250	1146394	771289	937774	861713	1790629	20702677	15945287	17235731	15824454	19763124	15082445	17466855	18795571	17405898	18120933	20384253	21472626
aspartate	11071392	10930843	11783932	15815353	9322904	16298882	13647592	10338502	10389668	12190738	14634264	14029030	31312460	22226098	28225470	22699718	22826580	25018269	9551506	10752767	10561660	5368444	8155531	4649989	41090948	35617399	41923262	29576467	29243366	34849915	36532043	48591688	39968083	42169585	43360101	40868781	43370393	36743952	26118837	38941970	35523566	23868805	83696738	70222069	50754245	66020954	50969124	33443586	79562560	71053687	63212022	87685153	93330320	62868172	11830053	7953643	6357551	5176732	5400397	6672564	33047261	20973006	19079361	16062194	20770127	17200714	27779894	26783900	27979625	25754399	25169263	28916382
beta-alanine	3112331	2922837	2982777	2933405	1294544	2173313	3280249	2599991	2156313	2066531	2002326	1651815	3628739	2758454	2957941	2544782	2123964	1555818	155008		217737	83918			1604517	1207869				855042						979115	377267	172202	342818		281369			1472132	1397308			500481	1970883		1735936	1597351	2409424		104710		122433										608572					
betaine	2684882272	2778084192	2821341006	2201694191	1329583354	2659374308	2118293287	2307095978	1889205155	2049985382	2629306152	2282386734	2706873343	2141693397	2768770865	2662006459	2229735012	2239909303	67265749	70631265	67211666	65632596	70292334	67702391	477503097	452151571	524886133	431717677	400060422	377716519	398212403	577222782	437037772	431892965	403281977	364890969	65900927	61157503	71075049	64751604	65216897	61669019	703141728	683360743	593991463	835694624	709618192	527224401	711279485	689694548	567459368	752639252	756234043	624480252	69202501	62663978	63032847	79343108	70649517	87819585	702560613	570170088	636120245	564156206	696190967	475420448	613366018	637272210	616228322	585961748	604881466	585818537
butyrobetaine	481930						474660		166725	248225			438157	200439		285468										94738			129583	128179	110187	140552	66706	83637	110811	110389								110413		206487	186515	85659	166868	165387	116955	95949	174690	181983									140898	79608	159321	129394	97309		197376	197645	122617	226617
carnitine	1963120414	2106516636	2115103524	1365213174	665904391	1426225206	1215673904	1743132835	1282487168	1179243430	1602297202	1154246258	1480879242	1237584222	1588103371	1650029006	1205784676	1058553104	8302941	8946860	12280618	3985700	3955862	3088312	203727051	201647063	229988976	165270949	135735006	130106053	171022316	265848446	177556126	172008139	145356244	131906700	12542407	11750057	13758209	10692921	5222492	4200592	281990549	261454846	214723721	312071816	225694279	170366568	285642940	268655932	193216232	273289998	255242811	214928827	4042111	2792953	1898988	3214296	2352831	14561821	170760986	134389569	154988023	129479344	157382322	104685602	140441303	152315747	150331596	134069632	141457731	148316449
C2 carnitine	1896797511	2015950030	2085640536	1325574055	792776541	1913975325	1152803210	1678955579	1215109290	1164682650	1933077974	1511697535	1165869683	973231786	1214762380	1275438225	962149997	1001683516	5311781	5475414	9601097	4211951	5834560	3659336	473535913	500694251	554093911	421234221	405372713	424471888	419992269	649768923	435066128	415383547	406776869	372057598	11781417	18690141	9762671	14045631	7691635	6037168	563451358	507742876	443779561	675332315	524164179	381819921	582469391	563182295	407511637	591524275	574968172	475202541	3931485	2136107	1831775	3830782	2105297	3227347	324852935	262210214	292921732	253442511	316246800	218882138	276296579	292254861	290293652	262004438	274651531	276602882
C3 carnitine	124232519	135719007	136953088	100418960	51648384	105181039	76838461	113595263	85649382	81658403	115650891	87075119	72836405	63046024	76126793	85036563	63693327	58913166	269657	215588	371724	223159	458183	237483	17590203	12989931	14788524	13367913	16987710	20086615	16641853	15686675	14093499	16265142	21667698	20583251	538651	655374	471195	631065	499401	323368	16062215	11862197	10547359	17939838	19844965	10768835	15636230	15389780	12404278	20315837	21072042	14250977	350664			394680	149723	826996	11109286	6963814	7276577	7027739	11682831	9239711	9516105	7133586	7357368	7454599	11136050	11533925
C3-DC-CH3 carnitine	17710085	18881619	18287549	14970419	8679782	16650402	12110179	12999717	10778289	11371614	13893686	12754246	17965282	13658986	18929403	17274047	14687836	14207040	775543	896825	917991	652180	786456	521331	8656907	8884840	9293596	9057156	7370897	7842368	8055189	10145951	9314863	8023238	7478730	6841736	2085360	2066958	1480175	1791115	1241575	994910	9173775	7989267	7013759	9273384	7319115	5642609	8708357	8416771	6793238	8657656	8617674	7568462	710333	477799	393609	416423	325827	235472	7345144	5900050	7740945	5695363	6677781	5656141	5913382	5854885	5765355	5211951	5619690	6016871
C4 carnitine	12977887	15272127	15829964	10972265	6069031	14062634	8850093	12086758	10019185	9973102	15068829	11217119	8762331	7614177	9423825	11305892	9430303	9028293							3709173	4114298	4434032	3670947	3072620	3204637	3810924	4678926	3844321	3987072	3195783	2915202							3728814	3382477	3660654	4116937	3253793	1718922	3160080	3434323	2853314	3643569	3015181	2649921							2887032	2770007	2882993	2921846	2773755	2236776	2795772	2966203	3004101	2978819	2703964	2362096
C4-OH carnitine	6506606	6401385	6380458	4385755	3053545	6427021	4190715	5143569	4473037	4165337	5823418	5537601	2637972	2441529	2975922	2935350	2447330	2965778							2810680	2918566	3552199	2823805	2526583	2623331	2488562	3736127	2754090	2596777	2488247	2342234							3967777	4035256	2936765	4253590	3528541	2524214	3967704	3992561	2923209	3931903	3604147	3388925							2396163	1814928	2169030	1864668	2115755	1557721	1872761	2042191	2240427	1888868	1822579	1805399
C5 carnitine	6948681	7723841	8133102	7124331	3637980	6992100	5211152	6902231	5097948	5285137	7955978	6076881	3680269	3356970	4148793	4674462	3719987	3789337							2549818	2518448	2901166	2291815	2104981	1996732	2236686	2998406	2470095	2599949	2118550	1963973							2082381	2301022	1856889	2357467	1970656	1543600	1930378	1960406	1681903	2142137	1844661	1981701							1649657	1525480	1642030	1518116	1771583	1350937	1464484	1568931	1525937	1473826	1583755	1507327
C5:1 carnitine	947920	911024	1018596	850164	601268	910185	856622	782775	671345	757987	996551	870325	600805	705452	661435	753899	678342	549253							447124	444961	458245	398937	437302	418391	382907	494382	450280	369966	341305	410840							373437	390446	348701	399019	420052	316115	373619	390554	316490	385725	332286	344631							343958	315293	353273	346211	330565	339990	307532	342417	305084	373763	341903	357144
C6 carnitine	449432	682859	895153	1327745	614502	1213653	274101	574974	571120	873533	1592906	851534	616351	636788	862619	1527468	1974657	1862230							374474	359117	491968	439047	358722	303385	320640	466875	481121	403940	274626	303213							296300	371266	254088	351146	280269	184332	304765	304642	236764	268753	263692	190345							146782	162189	200622	167834	217489	112742	177558	171058	181524	177088	125194	145405
C7 carnitine																																																																								
C8 carnitine																																																																								
C10 carnitine	118029	176380	114036	112025	58571	81018	57829	105752	65849	96437	131793	54462	150154	121815	153102	169703	170550	138275						11908	66496	33605																																														
C10:2 carnitine	21195	45536	63782	50630	14208	46032		38939	37104	32661	46478				88686	103853	73446	75119																																																						
C12 carnitine	129560	181509	197075	218414	79949	175043	111134	160711	132844	188001	237116	131812	143177	98726	204822	255482	314522	339871							70254	56166	66849	54177		37488	22058	79681	64092	63034									33313	69128			42524			65488		71469																				
C12:1 carnitine	35388	59979	78680	72475		31322	32154				51576					58563	89679	57244																																																						
C14 carnitine	3246078	3495819	3883214	3263740	1825656	4953644	2782530	2855736	1982621	2619314	5745884	4075717	1860601	1638240	2443402	3127213	3539847	3231849	87477	109882	109425				1004112	934293	1004624	819212	649329	580790	823019	1264284	961378	817093	663953	651932	78820	187783	183407	174316	135449		957555	940237	768847	1176837	672073	271794	1010320	893120	759158	949938	744726	373532	154136	71790				152050	908183	732858	830882	667021	690167	365901	785928	833106	805458	718991	641262	551573
C14:1 carnitine	520456	649241	846466	729776	317324	646437	420350	584354	442536	605835	1091196	540990	419788	467627	696438	1192986	1131537	851909							212150	277023	271792	220024	171842	103975	185736	352753	246829	203909	125138	156844							282423	237249	248153	352947	187864		248957	289326	160393	282938	269696	106264							98275		117523	132151	101266	59325	88041	142944	130951	99883	113168	109355
C14:2 carnitine	227590	256432	304036	244494	53033	108959	164573	197887	181673	226190	249825	92174	240846	203822	371167	446831	288997	196862							42814	18462						72912											30319			51303																										
C16 carnitine	44967875	49569853	51469709	45559449	33460136	87878937	35328548	41303955	33726541	44692392	83431438	76065523	30628300	23976363	33311332	36997643	43369060	50742594	3703593	3182388	3270386	1574052	2189294	1377060	10208367	10132952	11650555	8712747	6527176	5525247	9199120	12579997	9128054	9079198	7095923	5147281	2708005	3505313	3802639	2945960	1863456	983429	7516582	6500065	6055660	7717324	4655533	1795317	7329320	6761804	6584756	6417521	4317753	2223937	3024175	2804400	2716872	2362252	2007230	1604012	10110942	8499899	9441033	8777946	7904462	4832072	10243466	9680937	9425921	7617933	7791332	5971065
C18 carnitine	23566020	26317426	29331551	29371087	25412579	80934928	21094569	23605358	21101441	29540612	63799499	69692088	22191428	17604928	24405825	26871465	34921756	45138216	20900838	17635079	16922845	9134773	12671886	10128312	33609176	31042460	37014136	30324411	24117156	23556392	30570685	38396880	30407836	28633535	24509235	23100774	22636337	26912935	25230202	23932577	18297823	15026028	38903618	34830304	26873424	36181835	27513767	20256198	36550003	32998541	26129824	31479962	26933457	24971417	15385525	12952020	12730467	11258564	11760164	10144840	32050647	23636046	28020920	24167994	26197657	17119839	29317149	26647042	25893326	23757308	22074499	21317749
C18:1 carnitine	82481792	90306665	93069006	75840596	45227440	110653624	68071334	74862471	62111252	72305328	116192143	96041438	57523685	45369818	60637425	62945187	61082635	65292882	10480623	10095648	9971311	3894839	6315004	4184566	26982775	26744323	31212198	25244615	17804248	15631063	25533233	31097527	25643643	24533786	18413492	16130140	9425769	11932830	12285377	11350582	7603280	5510322	19654051	19980948	15292956	22531898	15157016	8803511	19424599	17785408	15339226	18268163	13933521	10894080	6003922	5220700	4850305	4604336	4341013	3655333	19636879	14147969	16858208	13966053	14760443	8628658	16983956	15810275	14603384	13788635	13163391	11172249
C18:2 carnitine	22434931	22640032	22237872	17358016	8206426	16965656	17122257	18863026	13952759	15712426	20852563	14836291	22665298	17471759	22230035	21602008	16050417	13676368	431628	566244	420230	169293	268502		2844780	2756372	3057525	2234620	1594144	1184343	2619846	3421661	2166038	2614203	1645256	1521333	197070	482722	361189	344901	172726		1391661	1431089	1067879	1845379	983214	299773	1440629	1355614	1335480	1199970	986583	528862	179204	245758	133701	132066			2084233	1591894	1803945	1461146	1487124	832158	1801408	1630847	1525813	1402823	1095839	1028006
C20 carnitine	324231	326704	295696	268606	139055	380780	257559	213889	203998	245125	313543	323206	451413	301274	423659	407327	288127	336273	142496	108783	133724		107228	86134	223472	177381	225222	170049	122852	164769	177320	297522	193080	178225	172294	167620	177512	251174	251884	234813	189185	263348	416741	380418	333554	495699	384440	338016	407206	372986	317066	363976	433420	413368	111247	104028	105065	74276	110682		153401	154399	169958	136845	234387	127187	128313	148168	166692	141023	170481	163566
C20:4 carnitine	4946425	5330706	6149771	4826359	2230966	4425875	4003111	5006600	4031290	4589903	6516922	4158319	3623898	3120465	4221446	4556463	3795161	3430336		131291	115306				950349	880750	1086945	811586	369115	214827	828652	1045208	862526	815464	291197			246380					832328	720229	445158	734931	441491	83733	650851	498366	478853	527568	324284	240541							278629	160678	397580				297184		279247		163740	
C26 carnitine	394122	365794	357424	220287	135137	282541	359020	330741	243449	255823	282294	306645	386787	289034	373067	335450	294365	230495	60600	53079	94855	43406	64252	55224	127496	125555	115818	103925	62178	98197	84810	203547	95354	66977	79021	94223	173325	224907	177609	245116	178886	148655	304950	252131	226918	334478	261423	200582	341203	263467	213182	307867	269927	252148	68159	53511	60743	61612	86589	100100	110518	74827	100174	76572	117625	65536	82998	86864	106660	76362	84069	99844
cAMP																					6936		5795		21029	23905	38754	21868	28897	77972		39069	28063		52473	66063	27207	32307	35057		66396	62349	113784	118542	100427	151843	182916	133073	107006	126718	62045	159725	192018	58946							24677		22053	16138	18191	21926	21323		25155			
carnosine													58254	39847	65638	37469	32345	31267	524994	456463	617472	301952	298491	201901	581657	404905	595490	376939	255628	215996	550302	718835	550542	544187	387093	328851	1202891	916538	689608	1008743	1043472	364070	855868	707325	464633	717877	440528	165836	842876	694250	605030	1038786	864060	259964	754057	553692	433184	352093	335627	463649	466597	268502	242707	121243	99220	91456	316252	318792	281681	207172	201771	163555
choline	1171613780	1314001797	1346914092	1061280595	716468865	1558081622	863790339	1075967269	891535176	929866894	1500988353	1333041262	1650800136	1311380096	1759848662	1748586249	1555036099	1648003105	523841872	1576248053	1350589639	469198516	205039752	88132140	1886673091	3563387634	4072559437	2507369637	1142816190	846571388	1687841608	4244695347	2686182194	1876465748	658600110	512348898	456760889	1473608427	850093594	609410443	225605046	1129349455	3438341144	4914089962	4134852874	3571117285	1595893357	2803659148	3441009294	3386758880	2399901133	2092282172	1570032126	2387224125	140392033	919202156	654564194	384584561	74561436	100279681	1882272756	2939913134	3076818026	2563738655	1248177900	680962160	1573772953	3331575411	3141456290	2249080582	881871235	804595355
citrulline	8050813	10377388	7345338	8951643	3260019	5524517	6269459	6067052	5413350	5993693	7302437	4915379	7719487	5589368	7925276	6497428	5007657	4934055	1761581	2880927	9395967	1055257	859014	357343	8729272	921121	5470239	867432	606525	586293	1327842	3670015	1252226	4595520	702616	800426	808615	560826	1701273	448342	5793148	820691	610157	788880	951485	821682	2335086	545941	659335	592353	759268	744015	1729788	567683	1575181	821395	374871	865033	844337	15986547	886987	1088382	562041	457989	1302709	570554	765718	548014	432752	643009	1061555	752436
citrulline[15]N																																																																								
citrulline[13]C1[15]N1																																																																								
citrulline[13]C5	361151	588163	344926	407546	143609	281068	296733	315312	269982	271020	367470	262389	397910	277202	343485	286891	247781	224336	75552	149383	474820				410435	29952	247022					138308		215972		18243			60358		315185	26197	21668		24967		73768				15473		76511						23554	930288	31911	24938			18160							
cotinine	198348	92773	86073	62609								65960	72833	61486							90897		156041	56046	112374	78856	41652	73849			22069			94388	29946		30095		69844		41792	41650												553224	97481	68671		54245			52135	54433					78026	45153				
creatine	2210076388	2276096707	2313910897	2237277907	1167729108	2134955871	1712874601	1895143353	1554360621	1620276677	2083164646	1792524465	1829452931	1496298534	1935072315	1964790948	1554469668	1585316876	9209256	9355783	17728636	4242947	7382088	8298459	432100120	381627580	521681442	477499903	388638595	408252481	398413397	466000121	505603594	468364162	419430872	407760995	15287707	11032066	12924976	11083185	9058374	4975375	622518166	730486422	458485817	624566530	556065351	433456894	580758326	586202890	462299463	623509221	610986872	566829764	10430590	6096643	4150910	5868957	15192497	27206609	721226867	544329205	675310687	539589707	701189095	498652420	581755589	559628449	568878732	545061650	589855113	597083424
creatinine	337426271	285690366	213266200	118487654	28465411	62564266	317410890	213145586	138276357	90591905	80137008	68674397	566288021	346013943	304221720	125660272	59246672	65612678	1559546	1961285	4037610	791843	1084687		14670728	5967569	17146770	6932875	6022469	5673675	7347678	12236856	8563827	7866865	5050539	7017540			886724	521646	522083	414524	8778858	11025873	8443962	13796865	11970732	5832345	8780450	8660786	7032084	10209387	9192777	9172296	1027261	580951		630117	459529	3362526	14838170	10865648	15535387	12370764	18312438	10846789	16006105	12160941	12257580	11163673	12972218	12358748
cytosine																			9349109	6029068	9351828	6221251	9836147	10748634	23341785	12442866	17845984	12919828	10317189	17646707	14602514	19390923	15777245	14382383	20129779	19593129	43616133	30460380	19894358	46968548	58866919	56910171	84710941	47298400	41844561	77619732	76460771	68495463	89678249	48352832	54309847	78392358	89755961	92457617	8048090	6498044	6877303	7476695	7041845	9741059	17860026	10103434	12223743	9735091	13905567	9160579	15644302	13268653	15200109	14021458	14417632	15998194
dimethylglycine																																																																								
GABA	298823	249011	275660	639222	220005	200548	206317	206997	213267	219841	178873	168174	321162	246410	242147	236070	230459	184486	53589180	58169840	51107508	23633733	29935265	27749090	160031784	134392087	205017025	184995129	212844840	271806570	172817108	177840929	217063691	225128504	335759349	393285163	108183443	85044879	61898931	76787736	88567637	65123221	146466243	152239168	94925176	121002409	138099328	95701926	147766213	128853325	158179581	210533982	394104017	303994065	40668503	27520377	20802787	15559700	16386902	18798707	35274388	17518988	24680627	14233880	23888487	17061571	27513727	30025775	34539451	34379406	48714792	66544460
glucose	1528687	1452536	588248	371573	181440	276525	1062937	494862	227100	450749	79089		2663433	1322385	897812	127382		322582	1039953		363539	65562			174305		280454	233050		227314			161306			158149																								153937	198513		209299		347531						127505	146848
glutamate	10843215	13687569	14807177	15809109	14425181	24454220	9419424	13563324	12257799	14780836	23097488	22869407	9689268	9217841	12443655	15430543	20755672	21942211	55338302	44404498	29366957	15928182	20188526	14608324	121098263	82038080	72285017	59446197	56050680	54622160	115767981	148685304	136503710	154888557	162442083	150735385	144913934	71542070	51347565	66600291	43981182	17611154	228192835	100412105	77826456	101253342	66983060	35884084	231660041	218155885	228476182	321010071	263088814	204050374	56785120	30355072	17247322	16961168	14485711	15948402	138649442	77086965	69188839	59148083	61577304	49860153	125098976	131269619	135772773	142232034	143785733	157119027
glutamate[15]N																			172325	152495					369414	166411	198219	78861		232884	322677	377126	331391	512489	482238	461086	442493	251239	151796	151705			647326	147818	168890	211563	156290		651046	543229	561022	981020	704190	617234	210606						382473	165986	232405	201642	109568	108466	236866	441601	365572	443611	390042	408680
glutamate[13]C3[15]N1																																																																								
glutamate[13]C5																																																																								
glutamine	125900179	128039814	115374897	160616859	30010129	33598036	130284000	109366339	91510682	91020695	46454235	28212411	150758247	106550215	136158334	100454231	46912564	26772489	87575098	6974885	6083837	3080676	3613524	2518530	240364757	147584401	168748592	144030553	91603466	66772398	218773752	237592867	211462599	211679978	187926897	174649064	11540154	6083955	6810043	7831938	5820263	3489143	228845572	196850816	139402065	142754086	93059919	57112652	229029246	224168859	186556945	222243473	203839962	175817813	14474399	4394201	3090225	3867553	3078363	8579074	286557641	210997174	220645439	186161379	142047469	78397360	244768871	254957661	249802428	243518427	241600421	260853584
glutamine[15]N	752955	801908	701410	970806	156724	174220	751781	673851	525424	576305	241307	198964	919102	611431	827701	659803	286412	150822	505175						1388644	881706	1015471	913735	558557	411347	1412139	1517205	1316856	1378432	1220278	1095717							1327465	1124136	878067	854917	511279	236658	1287454	1403924	1041420	1214856	1208261	1080182	77752						1889392	1265641	1390294	1115958	905394	441858	1498147	1590942	1514381	1500139	1482795	1649980
glutamine[13]C1[15]N1																																																																								
glutamine[13]C5	11406596	36495513	47082629	110887669	97246533	230824750		23325743	37467024	68016039	142006238	181761063		9972146	24321994	53996747	107174162	131740862	996678	17363697	44552150	11322034	43293878	6103908	879486	64007975	68585724	86759947	112155863	155953907	558047	1102609	158047	435645	485570	2072962	1034798	43043622	18078266	32262365	21350690	26282867		66489528	49452020	85485600	109639254	136328578		203962	345784				1749846	11703192	8675012	20814230	6087442	15865273	242928	24659619	40242465	70457751	159700541	166409269	400620	245322	282621	251547	210959	225667
glycine	10516243	11643614	11129909	9312911	4477772	7858860	9395113	9591790	7836503	7696154	8931285	6903623	11210647	8543641	11266002	9696834	6979826	6506767	626566	1010821	1339419	381633	431371	410434	4835636	3481360	4903399	2764865	2806603	2855048	3267261	5527295	3342995	4302946	3106454	3165957	1781086	889095	1331683	1517123	1538340	643481	6532970	5446149	5643563	6504812	5188031	3182679	7009752	6287553	5823693	7021589	7315478	3328479	628664	568130	243622	379884	367807	1805888	3345401	2807852	2733336	2561549	3091481	2107573	3068665	3178164	2989636	2825329	2914043	3132583
histamine	10509955	14287543	2205630	6555251	1995200	1404265	1371580	1459250	2113725	1891363	1827575	884421	934187	641534	1703847	990594	1693065	1649489	4025017	3908128	9068282	1659258	1996246	692616	59404710	2862122	4195609	2391368	2174409	1461647	5353404	7662348	2254129	5111465	2467587	2229292	1826510	1773763	1357403	1307791	2051017	1182062	1834662	1909362	2107636	1942647	2371800	1728705	2084049	1940131	1855643	1993019	2402261	2303964	1760370	1556425	679569	1494245	2399381	3093582	2272798	1746771	1547967	1741373	1943182	1613665	1742319	1733411	1816780	1440922	3816991	2330080
histidine	85959044	95658982	78338927	124172435	46399974	89993373	73085809	63744928	63016849	69048778	86875389	79485222	98292150	73779757	108128081	87171954	86518850	87233003	40433789	31562542	52090919	18073392	23210501	17001177	209967972	191237685	320333079	323112648	198751653	243928834	236413660	265550243	362196002	355474481	262741572	265090902	144147276	85365095	45809182	91581063	150052767	94185207	363971518	624149628	195862239	439079255	530101085	310408946	380342849	397025673	297528882	561512728	704775362	537371365	35169223	19278020	18552943	13623606	21432285	62654329	100935032	74242300	103728835	69584256	116189621	90499559	83152957	83596736	92751768	88279564	110544313	140683181
homocysteine																			39495								43617		15295	25659							244333	87305		360699	477721	356082		199180		44149	107753	111061					205991	31066									9842									
isoleucine	81015276	113596942	101471465	81133182	45549045	86738750	57492307	77336355	65369994	71914870	83854038	72447672	105432015	107184232	140459319	149805015	123850904	122749761	17635772	6900848	10717951	4979927	9337957	3924319	46745792	35427394	38725783	32628529	28824677	36465453	33870302	47298314	30298066	35219831	32138563	30951544	6337488	13466489	9546773	12735421	9326857	8301380	40419886	40459735	30852075	59530444	46754066	44701543	44374337	47136481	40613020	57314743	61528166	52330472	4610221	4514480	3403930	5078118	3395862	9845294	29705394	21245481	22220682	27723006	41902351	30175805	23437502	25864972	23189224	30974275	37956697	44320247
kynurenic acid																																																																								
leucine	68719081	71669949	65406403	50830640	29227131	48148187	51146294	51998891	42724745	46528260	55059670	44659808	93820481	71426996	91668020	96258404	82516012	81952778	26243674	12103486	14076828	6718133	12158536	7712823	59544035	36565243	37025493	30631061	27138918	34324342	41811322	59799514	36434010	43802014	38011316	37094121	39445062	33206880	31008929	45156955	32333695	18544123	101407303	63313718	54064582	95922420	68529932	48319401	109164600	89461364	86858777	121519662	115835555	53977514	9229437	7665873	6721140	6659823	6615128	12808401	36559943	24015657	22270149	22152778	33852109	25509354	30866945	31923027	33084196	33018040	42848888	45804964
lysine	44216746	38496110	30423999	40883460	21043616	50870637	27807582	22285786	21466160	26227496	40935908	38266430	40191308	22310559	31201010	29985834	33118008	39213158	17578485	18810833	17061721	9984515	15396976	10160156	75703056	81446214	90939993	60340697	57711422	81462542	63089645	99585875	55749833	62595472	90936120	110427367	53514438	55385588	34829793	53441483	64044897	42361044	285395310	347290739	200920530	285947033	300149805	312545003	294272692	275177833	174925666	340395399	555332322	205456711	14269716	16705746	12039319	10551212	9731583	15468895	80060281	85444116	98919090	64841756	69561687	54565372	65281662	74182759	77157499	68937917	94494266	118860134
methionine	20874063	22492224	20895575	16399828	8850686	17836872	14936080	14486201	12557812	14190847	16200999	14118576	25084599	19062130	26076763	27876788	22900476	22459053	3419935	914510	1515691	407953	1272259	500576	9581580	6596389	6989398	5667467	4916839	6459365	6980554	10714847	6729438	7141452	6627424	6170501	2715034	3624071	2907606	3737116	2031951	1572808	10816253	8065449	6516301	11434659	6633979	4826598	11081024	10296788	8840182	14366190	10844720	6902082	451172	412516	295422	417288	271533	808483	6052304	3717157	3789113	4392328	6772549	4541376	4642548	5440747	4891918	6319239	7191690	8168170
methionine sulfoxide	873721	1022320	614586	558089	383095	767718	437752	659923	499715	565675	756069	739274	699473	560060	814565	862938	742394	906192	236363	173069	161538	42803	76624		1587162	976760	905159	578188	455328	484507	938913	1533822	824203	823767	709395	650497	16886	75254	116580	58822	79906		1736747	1063006	941130	1339901	1117490	646178	1662079	1465612	1268033	1853318	2058162	1682248	135447					257604	878446	602175	611924	508788	617255	378547	710890	745183	638196	678207	788254	757790
methylthioadenosine	9430054	8714974	5368253	1796274	1731694	3665363	5352980	6441957	4992893	3101090	4967814	5212038	10381322	8027658	6551216	4687593	4660243	5243341	7165386	14498203	11982764	9400799	15691365	8479312	32402721	36489937	37637092	33183733	56823183	54647520	35462598	56017135	33037005	37520610	35773798	29341611	30839638	36161412	35633996	47940179	36016944	12778982	113245164	104489652	119012607	161036549	128838519	47077376	112341187	120957901	111857513	149285175	106823155	18653360	11444363	9286078	6539035	13488097	15294199	11090024	35418928	35927981	35481410	41982112	50990904	44326600	47047631	41356554	39895917	49094744	42881836	47001687
N-carbamoyl-beta-alanine	288245	320775	188718					112624	79118				239007	153450	263934	160592																																																								
niacinamide	7300800	7265502	6726809	6246097	2161458	4183018	5722945	3728483	4144672	5159977	3443033	3926278	3849728	2799770	2958392	3176532	3221792	3642366	19004068	12956987	14149223	5187813	13597314	9640501	19279943	17470685	18715135	14533819	17064790	25643284	16830352	21432356	18009671	15025321	15236872	17906643	32319128	60192224	54190637	41115376	35940371	49833033	51965545	55834876	44301508	67479110	63265439	66244477	48933120	49579288	43136162	58480452	67774159	70591084	9676341	8412195	5185767	6153303	8828757	11100727	12654611	9473077	11658584	11526541	16752003	15406554	15073763	11786803	13265244	13094671	12420256	17962179
NMMA	1294277	1350059	528767	1224837	175775	138093	529692	301323	364634	272801	404781	137218	970032	521806	745727	238835	130951	202597	426787	675003	729825	266407	385178	133799	3110079	2351988	3980268	2087128	1311125	1387498	2221807	4019499	2616848	2793302	2469504	2522716	1438563	1481057	726995	1481714	2135728	1119886	7845843	9093651	5530441	10257459	8650789	4234463	8563613	8278421	5598430	11194170	15194965	4550732	321274	366941	273071	269514	155373	819244	2067753	1724704	1954596	1109344	1321840	814483	1660761	1723736	1650923	1479053	2038300	2178847
ornithine	63952329	31403126	13375966	12535099	1580510	2168941	73217301	19747942	11495300	5350373	3828606	1944193	63838393	21973198	21210475	7141579	2392821	2513998	1329426	1347258	1792281	709062	964763	462268	15599160	8000806	9282117	3898691	1689765	2317099	13975019	20388342	18573924	18918302	19988246	28107733	2689765	1252740	1085276	916658	1749316	1126949	25971164	15358759	7224853	7232990	5558432	3255475	26405951	26975153	20773583	31879603	40469151	62782038	1512384	641974	418431	574487	736031	2977816	26624386	12441785	10196266	4086271	3089902	2081663	23517336	22008337	23048636	22590159	30159635	41036155
ornithine[15]N	342122	246533	206149	265888	145790	438009	356465	163318	142398	187367	303173	373607	330922	125549	222191	185932	300096	358617												100556		86026			50687	129632							99678					124416		149363	104534	160783	204953	222140									105594	62128	89840	93413			121182	123869	143135	229529
ornithine[13]C1[15]N1	1612049	24324729	35542436	59054279	41561459	113073766		26532077	32218382	51172677	82459168	94508291		17876648	46806463	57394766	83227348	106466713	531069	481442	523633	369632	889464	1393778		6244664	12841489	14885780	19015080	35584708	202533	70473					569051	1434364	700725	1728771	2946058	2742837		21248511	11841198	33174805	45306592	53643772	294638						888180	568895	497552	624816	1159539	1552313		7461815	14212765	22899539	42390280	39559720	287531					
ornithine [13]C5																																																																								
phenylalanine	55446041	47294422	41618440	39795378	17631398	33985192	41748970	31496121	25916590	31828608	36877451	29050435	66517644	43433936	53415546	61033320	51013301	52649686	17035459	9040034	10949173	4702092	8424475	5247910	47046757	28976820	31371857	24691368	20455271	29445794	33513243	46989206	29054732	32350314	32163937	33581468	32424679	23546166	22316443	34565114	25217535	14727292	90872135	57541593	44251661	82408131	61747964	40353791	99332797	77550322	72053028	108389177	98782086	42525631	6343750	4677806	3838892	3512414	4140618	10711653	31119149	17270816	17864778	16457961	28752341	18602932	22742578	24324029	25607334	26090713	36750300	38769265
phosphocholine	13379971	13763542	14428061	8775950	4620526	13001102	20989283	12250021	8996554	8659891	13058633	10876657	52760172	19997492	21278271	20246148	17197893	18010173	495833198	689593740	787786102	667902186	1064389708	636551001	1197430357	1297014366	1787687392	1654651407	1945171888	2563675554	995813734	1899757298	1602797057	1836340094	1739953296	1712879644	1174459458	1492854302	1439771231	2911353249	2269828007	2282683732	3235578287	3870688119	3698257614	7355017176	5368355836	4237937191	3278870938	4533749935	3874754751	6941090269	5416094768	5730746834	392103430	399221702	358748648	564818579	542641432	531919915	1140080904	887412284	1057655607	1403995912	1957075144	1313416534	895415863	1209292465	1489388558	1882268897	1722535441	1880639947
phosphoethanolamine							964523						3399882	1011089					8309311	10311920	10113618	6248842	11670626	10892951	16428323	18519624	24615809	19677545	25185475	39912365	16594789	24846804	20875201	23674422	37506225	55133095	29789111	27008785	25826959	49031403	88704041	113293323	71303631	84149541	59988379	113190530	153017743	165947032	73789977	74507027	59451391	119845528	227111846	247102475	6725598	6044197	4799840	6065650	7887551	10756965	18440985	15687766	17754116	18649100	25914078	26142856	17555102	18736872	22078559	23627289	36428231	56030770
pipecolic acid	2129225	2025854	1775039	1018076			1891431	1254756	1132738	883338		1368168	3235461	2117721	2308077	1784082	927009	719083	30977301	29706559	17764660	12661188	16898523	10038396	56640797	55913074	52172481	36456585	29885377	26496936	48577371	66240500	38164570	40863956	44325449	38432225	64808653	60415646	45638402	69327484	88894796	100468843	153279006	126507222	115607289	136960085	144088550	166228854	155388883	117100517	115465985	133514885	212913726	92523691	13692565	16863433	9895384	12007126	11539973	9746566	28387705	30566451	27619071	23116304	19918742	13976427	25776291	37436583	33398465	30062795	30507945	28053159
pipecolic acid[15]N																																																																								
pipecholic acid[13]C1[15]N1																																																																								
pipecolic acid [13]C5																																																																								
proline	281120896	241608598	156297916	92526597	17092191	29269761	232040354	155749749	100261378	63697835	33106152	23260147	358891570	218191144	250166427	138359739	54930189	47527568	45991897	18605819	19620704	8377483	12537036	6886159	195501681	102556491	106944687	54381035	44196158	46569316	142525027	226233173	141425164	147967229	153292521	157460580	66985742	36697032	33271045	49948492	50336240	26472792	341245140	174427765	130061202	152959909	129750922	96115431	332174685	302984386	267055154	364741133	408374757	376138160	16443081	10089424	6878288	8498017	8310719	30404853	143826836	77172900	63071287	35402068	42269505	27140356	116122954	129451885	128864187	121586763	153689025	165940732
proline[15]N	7691957	62308611	103269613	132895547	93686061	196044929	669419	55434991	76082321	116435120	167580711	157888584	985899	33494132	85926032	147573235	176671527	188122104	346283	2673239	7560518	1593959	7733559	1203130	714491	28447873	41000626	47165673	60333995	74795636	527220	1092930	362886	510815	434903	1047338	272640	10574932	3612757	8609178	5392365	5649310	873840	39219789	45261631	86307780	86445370	82409773	896539	827371	866217	889982	1052649	1065578	349140	1392507	875476	2720473	883917	3059056	414840	23567994	41380009	55418292	87425877	68606993	391443	450128	400011	384747	497490	508834
proline[13]C1[15]N1	413229	3787308	6346033	8418973	5787617	12661362		3384863	4828895	7094563	10451212	9890956		1857242	5125283	9198892	11360730	11714421		5085208	4397397	3137915	8276848	5391819		28323032	34106293	26859180	35902123	40431284		229719						19124985	15348974	37515203	40389783	51369037		83174158	75388150	102823159	87725178	141312944								2958493	2072613	2830060	3718667	3997206		12333677	17596564	16470737	24446265	14663972						
proline [13]C5																																																																								
putrescine	1017354	843565	631066	910330	245032	150846	1118823	802156	767864	548456	352700	201353	2768161	1367963	1215570	917156	570310	347978	81379186	81932045	74837584	53279930	45683201	29975306	117758389	121432430	126526924	100672875	78871871	68333628	115674563	140322356	119292591	110697684	106548014	111756170	176010870	178632488	155493368	168475466	137564272	115152608	245534905	234409212	208490167	236519615	176789692	144241405	246244835	219892763	204754237	234697009	251445284	260661432	62290207	54178975	43339324	39445601	28593095	24165199	85363100	69653335	72055505	61296010	45091321	30319001	77866340	79907283	80634218	72795708	75547045	78750726
pyroglutamic acid	69151120	69917355	62600766	89686892	16147085	17133136	68837047	57802556	48193871	46552022	24492952	14504757	82373938	59204978	74449387	55188520	25171699	13977658	48373947	3244970	2597138	1268471	1453725	1011902	127457321	76816380	87953988	75555424	46755741	34310724	115366095	128164660	112875408	112978362	97995469	91431128	5432561	2509899	2976755	3094824	2646914	1737658	123390925	103043979	73174173	73997021	48124981	29364197	123544143	117680334	99530021	119557040	108239643	94880552	7723962	2040309	1400064	1856944	1529084	4353187	158740688	115225426	120609551	101488756	76778996	41423298	132394238	136458978	132903489	129111390	130077176	139741004
s-adenosylmethionine	6593451	7274246	6418722	8035505	2772392	5986699	6368666	5103140	3618553	3318650	3773259	4465658	4268486	3824775	3982322	2788861	2905601	3710337	26321062	15651580	26008427	24923472	30498222	23964525	39802120	39635735	57284479	61821362	47752042	61405377	41518426	48177006	59714880	62246524	46593938	53719610	71579661	60492909	47086798	73357773	77320579	36535192	103781342	163119766	76889713	109703308	86650541	49069559	98696808	103378176	51626126	126143069	90495458	22409091	23278669	16946773	13997409	18515856	19802248	15377403	36671971	29803310	39510507	30203715	45417051	33100612	24279260	29655258	32272037	32850199	31236177	35900562
sarcosine	22753162	23226524	23935199	21515810	11469261	20931504	15691817	17622030	14115028	14542065	18080851	15024947	17140846	13883162	18094346	17825275	13952965	13840221	183496	137050	279820	142020	182684	182163	4349783	3879354	5114870	4708220	3795999	4097918	3799725	4505071	4833187	4351584	4193142	4053605	465912	174132	244718	198694	269395	138187	6149796	6897799	4513611	6142245	5931926	4357651	5535778	5619612	4697281	6322583	6182981	5541534					158603	430932	6109295	4679584	5724439	4959778	6113684	4448452	5004576	4562985	4931215	4552568	5398313	5340864
SDMA	2907049	1137505	434941	440875	167986	122000	1774359	395228	267994	176032	190273	104225	4108719	1704973	1717894	593098	164599	121535	1081362	1430753	1274678	639388	755450	467552	2741202	2682469	3509614	2361964	1184289	1377007	2232227	3018279	2449249	2359374	2154608	2104913	3073187	3024325	2492552	3465545	3612521	2664205	5018617	5614377	4272078	5661918	4238303	3080968	6061378	5209532	4161635	4922629	6018400	5035287	600958	699961	626461	536481	483209	733782	2121677	1729251	2173111	1637861	1183159	741575	1348904	1395122	1772970	1356271	1598391	1665139
serine	6932484	9306780	6835045	8111927	4243597	7316928	5641058	6179936	6274153	6252152	8467865	7178270	7332245	6310809	8272994	7653570	7043631	8050020	2291166	2493766	4594564	895294	1231926	491342	13599079	7743587	11153793	6448069	5430582	5163719	7271962	11913815	7289361	9549186	6259813	5462821	1863032	1747734	2652573	1870749	2717964	1165847	11118671	10438649	8944234	11188509	9822285	5938191	11205162	10708926	9926893	12403204	11352772	8012059	1431490	901968	470484	649691	637604	6752763	6466225	5228708	5322734	4673216	6077265	4114539	5498860	5476421	5241640	5495410	6200277	6022148
spermidine	398618022	559476822	614645256	408691839	172244966	367577076	1030602884	692987386	474824735	399242107	479108410	352833834	1680446537	835592493	782488618	755823019	525530219	425254074	4033899726	3968035887	4543325448	3536735431	4180962329	3367722720	6750927786	6739923373	7924070818	6996406128	6611966215	7041019949	6521781718	7698915585	7273681450	7026139972	6796859616	7133991807	6814230461	6360099774	5809246719	7117799724	7616471307	7628973934	9214132061	10402045761	8305683392	9990208670	9890036666	9052340247	9260358799	9322107811	8299350912	9802630638	10250640218	10355212608	3561100637	2956215100	2710465242	2818008530	2823655996	2564704840	5822185794	4812511149	5148306768	5041101496	5599549411	4491516284	5250654365	5451442812	5383289241	5192633327	5384388062	5543524633
taurine	22525951	23661400	22141597	16303062	8500025	17036287	17160181	18671208	14800043	16277762	18851064	14934181	25085064	16743231	25341555	22027887	16270958	15191676	413736	568496	793293	50828	176626		3160516	1415240	1846107	995836	827408	725873	1278452	3278762	1075613	1379397	807130	869702	135515	40926	352465	119117	287628	141201	1550926	1433811	1509751	1860723	1850448	1068623	1788452	1505831	1326886	1717411	1783142	1216957	340308	137558		247548	81122	896708	1207378	819826	892247	779290	1451069	656919	953829	946113	854243	896150	1162022	931828
thiamine	4812695	8218401	8431009	9963572	17129959	53645668	2935699	4711412	6959039	13117518	36136424	49396852	727671	1118113	2386146	7937840	23832685	39648303	17984505	13502534	18517551	12358886	21098386	10422428	116583188	129173438	163516367	138941628	132221933	136586831	102750092	175258961	123872506	124477296	126111265	117697833	12376141	22628326	20545627	46182975	28728494	18232478	343055245	395558665	379514183	653815444	589305988	332426604	350558544	378793679	319700986	507420932	616253116	208552191	2463926	3966239	2153588	6496894	4573870	6320156	117084805	97188532	108256230	110895193	122900266	88933023	94994432	107151722	109273984	102747027	109223374	120906981
threonine	5079566	5551629	4954319	3619091	2507053	3877803	4971968	4407458	3995297	3731750	3822978	3533144	6630654	5450343	5985507	5433105	4598172	4724964	2324457	1224194	2159073		1112063	668540	7105360	6054622	6372625	4775631	4182549	3505710	5728391	7707023	5194282	6676512	5068960	5030310	2670544	1818158	1956675	2330577	1890699		10479183	8590217	7226304	8352563	8166984	6661512	10512564	10058067	8800484	10864839	10750963	6857900	1392566	1167573				3682769	4112816	4078732	3581416	2592587	3491464	3240136	3622965	4108141	3746442	4226991	4637362	4403337
thymidine																																				74902	336967	550423	368501	618115	490634	1721896	707504	1278858	530901	1021484	411280	1005757	661291	665543	308814	614836	352214	274878																		
trans-hydroxyproline	20839524	25082345	31388972	73252406	37478998	73541949	42240788	26519028	27599613	51266015	43322003	53876049	17601239	17241737	20774285	26854015	39873040	50530793	11087265	3018688	3845998	2333478	4462985	1751120	35900382	31308511	41415839	37005957	30699436	31550218	34448039	41769007	39614134	39288346	38663283	36709403	4691859	4868828	3416716	8527309	7486799	4423722	40451500	43908014	28602641	41779348	35209001	28395095	38997561	40551477	35953209	46512356	50389243	43252446	2195991	1322645	793472	1919628	1434192	2061180	40880436	29981022	35011197	28912543	34759596	24875346	34102101	34194914	34060783	34664688	36017295	40187537
trans-hydroxyproline[15]N	11896621	14611616	13576671	15730813	11086541	24432069	13183702	12419609	11105323	14611769	19584989	21999941	17779141	14070885	18575459	18746222	20157032	24033086	4812121	2247197	2527119	1174087	2070205	1073514	25615070	24142026	27981786	22915723	20066093	19641068	22228599	31348589	22615944	23558748	21447806	19923765	5051364	4903585	4188267	6192368	5032109	2435457	41864293	38802276	33030726	46498003	37927195	29881198	43262640	42487936	34672985	47135553	46576790	40204536	1284967	1144590	766426	935575	857103	1782050	20701463	15945287	17222391	15792386	19759780	15120433	17406383	18786388	17394820	18111562	20218473	21469119
trans-hydroxyproline[13]C1[15]N1	293597	305897	360743	392898	266067	706273	404184	398193	355662	374171	598932	663790	570067	487462	823809	547158	585674	690765		179605	451789	123321	491502	35289	644246	578463	722027	590542	479078	416285	551816	978714	592645	623109	617721	419899		462126	149347	292783	211423	251051	1307406	1118459	788959	1078393	772100	546529	1167217	1201445	835794	1436658	885874	834729				233042	45865	183391	671053	340033	486115	321555	531075	254418	544081		417477	539572	559837	639323
trans-hydroxyproline [13]C5																																																																								
trimethylamine-N-oxide	22590107	23549792	23246151	21605143	13718990	18025685	23410217	24555254	21312877	21019343	19511954	15236088	26586250	23786340	24833133	22553856	18752928	19466801	9820011	10252834	10846516	10367442	11914337	13031837	8805354	8723039	11159274	7797387	10127262	10158509	8681352	8822642	9029088	8541864	10542236	10612052	10979643	9109490	8838805	8723370	9529329	9714341	7732055	7472055	8566420	6871256	7082849	7053244	8068131	8379606	7322651	7913142	6257515	7721372	9811030	10989472	9412120	10604266	10230680	12256439	9166919	10416303	8107337	9019725	9608414	9343327	11191150	9829955	8929210	9796348	9708340	9818935
tryptophan	26147692	20612461	17199479	18300744	9250820	17983304	23375236	14917315	13477907	12835407	17779005	15780123	21410962	15385194	17117229	19627225	18484451	19298620	2479395	1611364	2353543	820318	1085355	544079	15638203	8365279	9733734	7512151	5995982	6078595	10207500	12348332	8600668	10951919	8266908	9223255	2227944	1564845	1892044	2515406	2063851	1304102	13977827	11047709	7806740	13172422	11146602	8402159	13325389	13609382	12074238	15316439	16812655	10669888	789406	624322	271229	389644	317772	2596364	8792480	5589118	5467343	4951955	7886206	5274843	7784297	7188070	6824088	7140253	9282222	8732043
tyrosine	24621552	16500315	11806452	9267698	4332615	9653339	18648850	9660212	7288998	7061264	8825534	7756872	25676548	11568850	13936963	11667363	9617494	10295181	2794105	1568916	1892089	637367	1166925	685376	17438204	9968386	10825627	6267891	5050804	6457473	12461925	19690808	11576109	12129568	11231968	11330202	3863809	3148846	3292308	4154112	3280692	1811675	28194398	17238425	12802348	20889395	16135797	11179148	29555420	27709570	20984845	33977660	34017306	23995456	939300	642357	421247	476726	577282	2387683	10545795	4826078	4706732	3669177	5904623	3714617	8512299	9408331	8945685	9459515	11239202	12823342
valine	15220278	11187887	8932327	8354469	4669915	7600328	10595864	6953185	6561944	6379391	8180908	6671563	18757087	10078670	11739038	11969376	10116035	9717234	4069775	2893530	2959465	1644632	2547725	1816713	14218872	8708993	9142289	6301524	6322590	7284433	10149106	14907244	8951914	10315090	9900060	9127539	6842996	5034505	4998249	8049111	6198048	3519285	29263282	18224414	16429228	24643688	19984583	13664207	30963373	27190317	25299325	31833715	33124909	13834327	1829934	1489918	1333037	1361910	1321431	3216042	8143714	5546081	4883609	4642845	6890821	4610471	6891539	7997807	8224551	7432104	8648417	8516012
xanthosine																									612725	448313	488849	429200	339916	377918	504860	743363	429012	471262	245791	222466						2616278	662830	489265	1431574	2785341	1170866	4042358	628739	603417	797863	1166889	622897	5053519										203491	194769	121877				97726	127471	127830
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	m/z	RT
phenylalanine-d8	C9H3NO2D8	174.1365	6.90
valine-d8	C5H3NO2D8	126.1365	7.61
1-methyladenosine	C11H15N5O4	282.1197	8.05
1-methylhistamine	C6H11N3	126.1026	NA
1-methylnicotinamide	C7H9N2O+	137.0715	8.39
1-pyrroline-5-carboxylate	C5H7NO2	114.0549	8.08
1-pyrroline-5-carboxylase[15]N	C5H7[15]NO2	115.0520	8.08
1-pyrroline-5-carboxylate[13]C1[15]N1	[13]CC4H7[15]NO2	116.0553	8.08
1-pyrroline-5-carboxylate[13]C5	[13]C5H7NO2	119.0717	8.08
2-deoxycytidine	C9H13N3O4	228.0979	6.18
5-adenosylhomocysteine	C14H20N6O5S	385.1289	8.32
5-aminolevulinic acid	C5H9NO3	132.0655	8.11
5-hydroxytryptophan	C11H12N2O3	221.0921	6.90
acetylcholine	C7H16NO2	146.1181	NA
adenosine	C10H13N5O4	268.1040	5.19
ADMA	C8H18N4O2	203.1503	9.96
alanine	C3H7NO2	90.0550	8.03
allantoin	C4H6N4O3	159.0513	3.77
alpha-glycerophosphocholine	C8H20NO6P	258.1101	10.77
anserine	C10H16N4O3	241.1295	10.75
anthranilic acid	C7H7NO2	138.0550	2.00
arginine	C6H14N4O2	175.1190	9.38
arginine[15]N	C6H14[15]N1N3O2	176.1159	9.38
arginine[13]C1[15]N1	[13]CC5H14[15]N1N3O2	177.1193	9.38
arginine [13]C5	[13]C5CH14N4O2	180.1357	9.38
argininosuccinate	C10H18N4O6	291.1299	NA
asparagine	C4H8N2O3	133.0608	8.15
aspartate	C4H7NO4	134.0448	8.10
beta-alanine	C3H7NO2	90.0550	8.18
betaine	C5H11NO2	118.0863	9.19
butyrobetaine	C7H16NO2	146.1176	8.93
carnitine	C7H15NO3	162.1125	9.01
C2 carnitine	C9H17NO4	204.1230	8.83
C3 carnitine	C10H19NO4	218.1387	8.47
C3-DC-CH3 carnitine	C11H19NO6	262.1285	8.72
C4 carnitine	C11H21NO4	232.1543	9.15
C4-OH carnitine	C11H21NO5	248.1493	9.02
C5 carnitine	C12H23NO4	246.1700	7.90
C5:1 carnitine	C12H21NO4	244.1543	7.99
C6 carnitine	C13H25NO4	260.1856	7.67
C7 carnitine	C14H27NO4	274.2013	NA
C8 carnitine	C15H29NO4	288.2169	NA
C10 carnitine	C17H33NO4	316.2482	7.25
C10:2 carnitine	C17H29NO4	312.2169	7.39
C12 carnitine	C19H37NO4	344.2795	7.05
C12:1 carnitine	C19H35NO4	342.2639	7.08
C14 carnitine	C21H41NO4	372.3108	6.90
C14:1 carnitine	C21H39NO4	370.2952	6.90
C14:2 carnitine	C21H37NO4	368.2795	6.95
C16 carnitine	C23H45NO4	400.3421	6.76
C18 carnitine	C25H49NO4	428.3734	6.64
C18:1 carnitine	C25H47NO4	426.3578	6.68
C18:2 carnitine	C25H45NO4	424.3421	6.72
C20 carnitine	C27H53NO4	456.4047	6.55
C20:4 carnitine	C27H45NO4	448.3421	6.62
C26 carnitine	C33H65NO4	540.4986	6.34
cAMP	C10H12N5O6P	330.0598	7.18
carnosine	C9H14N4O3	227.1139	9.81
choline	C5H14NO	104.1070	8.42
citrulline	C6H13N3O3	176.1030	8.58
citrulline[15]N	C6H14[15]N1N3O2	177.1000	8.58
citrulline[13]C1[15]N1	[13]C1C5H14[15]N1N3O2	178.1033	8.58
citrulline[13]C5	[13]C5C1H14N4O2	177.1063	8.58
cotinine	C10H12N2O	177.1022	1.00
creatine	C4H9N3O2	132.0768	8.53
creatinine	C4H7N3O	114.0662	6.66
cytosine	C4H5N3O	112.0505	6.15
dimethylglycine	C4H9NO2	104.0706	NA
GABA	C4H9NO2	104.0706	7.72
glucose	C6H12O6	181.0707	4.45
glutamate	C5H9NO4	148.0604	7.82
glutamate[15]N	C5H9[15]NO4	149.0574	7.82
glutamate[13]C3[15]N1	[13]C3C2H9[15]NO4	150.0608	7.82
glutamate[13]C5	[13]C5H9NO4	153.0772	7.82
glutamine	C5H10N2O3	147.0764	8.27
glutamine[15]N	C5H10[15]N1N1O3	148.0734	8.27
glutamine[13]C1[15]N1	[13]C1C4H10[15]N1N1O3	149.0768	8.27
glutamine[13]C5	[13]C5H10N2O3	152.0932	8.27
glycine	C2H5NO2	76.0393	8.16
histamine	C5H9N3	112.0869	9.36
histidine	C6H9N3O2	156.0768	9.45
homocysteine	C4H9NO2S	136.0427	7.22
isoleucine	C6H13NO2	132.1019	7.26
kynurenic acid	C10H7NO3	190.0499	NA
leucine	C6H13NO2	132.1019	7.13
lysine	C6H14N2O2	147.1128	9.62
methionine	C5H11NO2S	150.0583	7.22
methionine sulfoxide	C5H11NO3S	166.0532	8.84
methylthioadenosine	C11H15N5O3S	298.0968	4.39
N-carbamoyl-beta-alanine	C4H8N2O3	133.0608	4.20
niacinamide	C6H6N2O	123.0553	3.92
NMMA	C7H16N4O2	189.1346	9.58
ornithine	C5H12N2O2	133.0972	9.51
ornithine[15]N	C5H12[15]N1N1O2	134.0941	9.51
ornithine[13]C1[15]N1	[13]CC4H12[15]N1N1O2	135.0975	9.51
ornithine [13]C5	[13]C5H12N2O2	138.1139	9.51
phenylalanine	C9H11NO2	166.0863	6.88
phosphocholine	C5H15NO4P	184.0733	10.79
phosphoethanolamine	C2H8NO4P	142.0264	9.47
pipecolic acid	C6H11NO2	130.0863	8.17
pipecolic acid[15]N	C6H11[15]NO2	131.0832	8.17
pipecholic acid[13]C1[15]N1	[13]CC5H11[15]NO2	132.0866	8.17
pipecolic acid [13]C5	[13]C5CH11NO2	135.1030	8.17
proline	C5H9NO2	116.0706	8.31
proline[15]N	C5H9[15]NO2	117.0676	8.31
proline[13]C1[15]N1	[13]CC4H9[15]NO2	118.0710	8.31
proline [13]C5	[13]C5H9NO2	121.0874	8.31
putrescine	C4H12N2	89.1073	9.54
pyroglutamic acid	C5H7NO3	130.0499	8.27
s-adenosylmethionine	C15H23N6O5S	399.1451	10.36
sarcosine	C3H7NO2	90.0550	8.35
SDMA	C8H18N4O2	203.1503	9.85
serine	C3H7NO3	106.0499	1.00
spermidine	C7H19N3	146.1652	10.78
taurine	C2H7NO3S	126.0219	6.32
thiamine	C12H17N4OS	265.1118	9.80
threonine	C4H9NO3	120.0655	7.83
thymidine	C10H14N2O5	243.0976	2.90
trans-hydroxyproline	C5H9NO3	132.0655	8.11
trans-hydroxyproline[15]N	C5H9[15]NO3	133.0625	8.11
trans-hydroxyproline[13]C1[15]N1	[13]CC4H9[15]NO3	134.0659	8.11
trans-hydroxyproline [13]C5	[13]C5H9NO3	137.0823	8.11
trimethylamine-N-oxide	C3H9NO	76.0757	8.25
tryptophan	C11H12N2O2	205.0972	6.67
tyrosine	C9H11NO3	182.0812	7.01
valine	C5H11NO2	118.0863	7.61
xanthosine	C10H12N4O6	285.0830	4.53
METABOLITES_END
#END