#METABOLOMICS WORKBENCH katherine_heal_20251106_111613 DATATRACK_ID:6630 STUDY_ID:ST004352 ANALYSIS_ID:AN007265 PROJECT_ID:PR002738
VERSION             	1
CREATED_ON             	November 11, 2025, 9:09 am
#PROJECT
PR:PROJECT_TITLE                 	Conserved pathway for homarine catabolism in environmental bacteria
PR:PROJECT_SUMMARY               	Homarine (N-methylpicolinic acid) is a ubiquitous marine metabolite produced by
PR:PROJECT_SUMMARY               	phytoplankton and noted for its bioactivity in marine animals, yet its microbial
PR:PROJECT_SUMMARY               	degradation pathways are uncharacterized. Here, we identify a conserved operon
PR:PROJECT_SUMMARY               	(homABCDER) that mediates homarine catabolism in bacteria using comparative
PR:PROJECT_SUMMARY               	transcriptomics, mutagenesis, and targeted knockouts. Phylogenetic and genomic
PR:PROJECT_SUMMARY               	analyses show this operon distributed across abundant bacterial clades,
PR:PROJECT_SUMMARY               	including coastal copiotrophs (e.g., Rhodobacterales) and open-ocean oligotrophs
PR:PROJECT_SUMMARY               	(e.g., SAR11, SAR116). High-resolution mass spectrometry revealed
PR:PROJECT_SUMMARY               	N-methylglutamic acid and glutamic acid as key metabolic products of homarine in
PR:PROJECT_SUMMARY               	both model and natural systems, with N-methylglutamate dehydrogenase catalyzing
PR:PROJECT_SUMMARY               	their conversion. Metatranscriptomics showed responsive and in situ expression
PR:PROJECT_SUMMARY               	of hom genes aligned with homarine availability. These findings uncover the
PR:PROJECT_SUMMARY               	genetic and metabolic basis of homarine degradation, establish its ecological
PR:PROJECT_SUMMARY               	relevance, and highlight homarine as a versatile growth substrate that feeds
PR:PROJECT_SUMMARY               	into central metabolism via glutamic acid in diverse marine bacteria.
PR:INSTITUTE                     	University of Washington, School of Oceanography
PR:LAST_NAME                     	Heal
PR:FIRST_NAME                    	Katherine
PR:ADDRESS                       	1501 NE Boat Street, Marine Science Building, Room G, Seattle
PR:EMAIL                         	katherine.heal@pnnl.gov
PR:PHONE                         	612-616-4840
PR:PUBLICATIONS                  	DOI 10.21203/rs.3.rs-7359689/v1
#STUDY
ST:STUDY_TITLE                   	Homarine catabolism: Isotope-tracing metabolomics experiments for cruise TN397
ST:STUDY_SUMMARY                 	Stable-isotope probing was performed to track homarine degradation products in
ST:STUDY_SUMMARY                 	natural marine microbial communities from three locations (Figure 2D of DOI
ST:STUDY_SUMMARY                 	10.21203/rs.3.rs-7359689/v1). Seawater incubated with isotopically-labeled
ST:STUDY_SUMMARY                 	2H3-homarine was analyzed for the compounds enriched in our model organisms (see
ST:STUDY_SUMMARY                 	other studies within this project), with the isotopic labels.
ST:INSTITUTE                     	University of Washington, School of Oceanography
ST:LAST_NAME                     	Heal
ST:FIRST_NAME                    	Katherine
ST:ADDRESS                       	1501 NE Boat Street, Marine Science Building, Room G, Seattle
ST:EMAIL                         	katherine.heal@pnnl.gov
ST:PHONE                         	612-616-4840
ST:STUDY_COMMENTS                	Part of project 6620
ST:PUBLICATIONS                  	DOI 10.21203/rs.3.rs-7359689/v1
#SUBJECT
SU:SUBJECT_TYPE                  	Water sample
#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           	-	230724_Smp_G4_1_C-H_t0_A	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t0_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t0_B	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t0_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t0_C	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t0_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t2_A	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t2_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t2_B	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t2_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t2_C	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t2_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t24_A	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t24_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t24_B	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t24_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t24_C	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t24_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t48_A	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t48_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t48_B	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t48_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_C-H_t48_C	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_C-H_t48_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t2_A	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t2_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t2_B	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t2_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t2_C	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t2_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t24_A	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t24_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t24_B	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t24_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t24_C	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t24_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t48_A	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t48_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t48_B	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t48_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_1_H_t48_C	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	experiment_id=G4_1; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_1_H_t48_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t0_A	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t0_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t0_B	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t0_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t0_C	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t0_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t2_A	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t2_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t2_B	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t2_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t2_C	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t2_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t24_A	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t24_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t24_B	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t24_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t24_C	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t24_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t48_A	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t48_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t48_B	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t48_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_C-H_t48_C	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_C-H_t48_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t2_A	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t2_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t2_B	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t2_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t2_C	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t2_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t24_A	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t24_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t24_B	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t24_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t24_C	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t24_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t48_A	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t48_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t48_B	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t48_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Smp_G4_2_H_t48_C	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	experiment_id=G4_2; RAW_FILE_NAME(raw_file_name)=230724_Smp_G4_2_H_t48_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_DDAneg20	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_DDAneg20.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_DDAneg35	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_DDAneg35.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_DDAneg50	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_DDAneg50.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_DDApos20	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_DDApos20.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_DDApos35	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_DDApos35.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_DDApos50	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_DDApos50.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full1	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full10	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full10.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full11	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full11.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full12	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full12.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full13	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full13.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full14	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full14.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full2	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full3	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full4	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full5	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full6	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full6.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full7	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full7.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full8	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full8.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Poo_G4-MethylHomFate_Full9	Sample source:QC | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Poo_G4-MethylHomFate_Full9.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix1InH2O_1	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix1InH2O_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix1InH2O_2	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix1InH2O_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix1InH2O_3	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix1InH2O_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix1InH2O_4	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix1InH2O_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix1InH2O_5	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix1InH2O_5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix1InH2O_6	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix1InH2O_6.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix2InH2O_1	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix2InH2O_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix2InH2O_2	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix2InH2O_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix2InH2O_3	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix2InH2O_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix2InH2O_4	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix2InH2O_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix2InH2O_5	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix2InH2O_5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230724_Std_4uMStdsMix2InH2O_6	Sample source:Standards | treatment:N/A | timepoint:N/A | lat_collected:N/A | lon_collected:N/A | date_collected:N/A	experiment_id=N/A; RAW_FILE_NAME(raw_file_name)=230724_Std_4uMStdsMix2InH2O_6.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Experiments using 2H3-homarine were performed on research cruise TN397 in the
CO:COLLECTION_SUMMARY            	Fall of 2021 at two different stations in the North Pacific (described in Table
CO:COLLECTION_SUMMARY            	S8 and displayed in Figure 2 of 10.21203/rs.3.rs-7359689/v1). 2H3-homarine was
CO:COLLECTION_SUMMARY            	purchased from Toronto Research Chemicals and was injected onto a Q-Exactive HF
CO:COLLECTION_SUMMARY            	Orbitrap Mass Spectrometer (QE-HF) to confirm the mass of the deuterium label
CO:COLLECTION_SUMMARY            	(141.0743 m/z) and the retention time (6.4 minutes, same as non-labeled
CO:COLLECTION_SUMMARY            	homarine). Seawater was collected into 21 acid washed 10 L polycarbonate carboys
CO:COLLECTION_SUMMARY            	from a trace metal clean stayfish system suspended at a depth of 8 m and
CO:COLLECTION_SUMMARY            	prefiltered through 100 µm nylon mesh. Three unamended samples were collected
CO:COLLECTION_SUMMARY            	immediately after seawater collection to provide samples of the starting
CO:COLLECTION_SUMMARY            	community. Nine treatment bottles were spiked with 500 nM 2H3-homarine with nine
CO:COLLECTION_SUMMARY            	control bottles receiving no additions. Bottles were incubated in blue-shaded
CO:COLLECTION_SUMMARY            	temperature and light-controlled incubators designed to mimic mixed-layer
CO:COLLECTION_SUMMARY            	conditions of the sampling location. Triplicate bottles with and without
CO:COLLECTION_SUMMARY            	homarine addition were harvested at 2, 24, and 48 hours. All particulate samples
CO:COLLECTION_SUMMARY            	(4 L) were collected using peristaltic pumps onto Durapore® 0.22 μm, 47 mm,
CO:COLLECTION_SUMMARY            	hydrophilic PVDF membrane filters, flash frozen in liquid nitrogen, and stored
CO:COLLECTION_SUMMARY            	at -80°C.
CO:SAMPLE_TYPE                   	Marine particulate matter
#TREATMENT
TR:TREATMENT_SUMMARY             	Nine treatment bottles were spiked with 500 nM 2H3-homarine with nine control
TR:TREATMENT_SUMMARY             	bottles receiving no additions. Bottles were incubated in blue-shaded
TR:TREATMENT_SUMMARY             	temperature and light-controlled incubators designed to mimic mixed-layer
TR:TREATMENT_SUMMARY             	conditions of the sampling location. Triplicate bottles with and without
TR:TREATMENT_SUMMARY             	homarine addition were harvested at 2, 24, and 48 hours. The experiment was
TR:TREATMENT_SUMMARY             	repeated with the same treatments at a second location.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For particulate metabolomics, cell pellets were extracted using a combination of
SP:SAMPLEPREP_SUMMARY            	mechanical and chemical disruption techniques as described in previous work
SP:SAMPLEPREP_SUMMARY            	(Boysen et al 2018). Metabolites from the supernatant were extracted using a
SP:SAMPLEPREP_SUMMARY            	cation-exchange-based solid phase extraction technique as described previously
SP:SAMPLEPREP_SUMMARY            	(Sacks et al 2022), with 1 mL of supernatant diluted into 10 mL of HPLC grade
SP:SAMPLEPREP_SUMMARY            	water. To prevent confusion using the isotope labels, we used a subset of
SP:SAMPLEPREP_SUMMARY            	isotopically-labeled internal standards, as reported in Table S17 of
SP:SAMPLEPREP_SUMMARY            	https://doi.org/10.21203/rs.3.rs-7359689/v1.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For HILIC chromatography, a SeQuant ZIC-pHILIC column (5 um particle size, 2.1
CH:CHROMATOGRAPHY_SUMMARY        	mm x 150 mm, from Millipore) was used with 10 mM ammonium carbonate in 85:15
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile to water (Solvent A) and 10 mM ammonium carbonate in 85:15 water to
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile (Solvent B) at a flow rate of 0.15 mL/min. This column was compared
CH:CHROMATOGRAPHY_SUMMARY        	with a Waters UPLC BEH amide and a Millipore cHILIC column; the pHILIC showed
CH:CHROMATOGRAPHY_SUMMARY        	superior reproducibility and peak shapes. The column was held at 100% A for 2
CH:CHROMATOGRAPHY_SUMMARY        	minutes, ramped to 64% B over 18 minutes, ramped to 100% B over 1 minute, held
CH:CHROMATOGRAPHY_SUMMARY        	at 100% B for 5 minutes, and equilibrated at 100% A for 25 minutes (50 minutes
CH:CHROMATOGRAPHY_SUMMARY        	total). The column was maintained at 30 C. The injection volume was 2 µL for
CH:CHROMATOGRAPHY_SUMMARY        	samples and standard mixes. When starting a batch, the column was equilibrated
CH:CHROMATOGRAPHY_SUMMARY        	at the starting conditions for at least 30 minutes. To improve the performance
CH:CHROMATOGRAPHY_SUMMARY        	of the HILIC column, we maintained the same injection volume, kept the
CH:CHROMATOGRAPHY_SUMMARY        	instrument running water blanks between samples as necessary, and injected
CH:CHROMATOGRAPHY_SUMMARY        	standards in a representative matrix in addition to standards in water. After
CH:CHROMATOGRAPHY_SUMMARY        	each batch, the column was flushed with 10 mM ammonium carbonate in 85:15 water
CH:CHROMATOGRAPHY_SUMMARY        	to acetonitrile for 20 to 30 minutes.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	85% acetonitrile/15% water; 10 mM ammonium carbonate
CH:SOLVENT_B                     	15% acetonitrile/85% water; 10 mM ammonium carbonate
CH:FLOW_GRADIENT                 	The column was held at 100% A for 2 minutes, ramped to 64% B over 18 minutes,
CH:FLOW_GRADIENT                 	ramped to 100% B over 1 minute, held at 100% B for 5 minutes, and equilibrated
CH:FLOW_GRADIENT                 	at 100% A for 25 minutes
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	MS acquisition Comments: Polarity switching was used with a scan range of 60 to
MS:MS_COMMENTS                   	900 m/z and a resolution of 60,000. MS parameters were as follows: capillary
MS:MS_COMMENTS                   	temperature was 320 ∞C, the H-ESI spray voltage was 3.3 kV, and the auxiliary
MS:MS_COMMENTS                   	gas heater temperature was 100 ∞C. The S-lens RF level was 65. Sheath gas,
MS:MS_COMMENTS                   	auxiliary gas, and sweep gas flow rates were maintained at 16, 3, and 1,
MS:MS_COMMENTS                   	respectively.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalized peak area
MS_METABOLITE_DATA_START
Samples	230724_Smp_G4_1_C-H_t0_A	230724_Smp_G4_1_C-H_t0_B	230724_Smp_G4_1_C-H_t0_C	230724_Smp_G4_1_C-H_t2_A	230724_Smp_G4_1_C-H_t2_B	230724_Smp_G4_1_C-H_t2_C	230724_Smp_G4_1_C-H_t24_A	230724_Smp_G4_1_C-H_t24_B	230724_Smp_G4_1_C-H_t24_C	230724_Smp_G4_1_C-H_t48_A	230724_Smp_G4_1_C-H_t48_B	230724_Smp_G4_1_C-H_t48_C	230724_Smp_G4_1_H_t2_A	230724_Smp_G4_1_H_t2_B	230724_Smp_G4_1_H_t2_C	230724_Smp_G4_1_H_t24_A	230724_Smp_G4_1_H_t24_B	230724_Smp_G4_1_H_t24_C	230724_Smp_G4_1_H_t48_A	230724_Smp_G4_1_H_t48_B	230724_Smp_G4_1_H_t48_C	230724_Smp_G4_2_C-H_t0_A	230724_Smp_G4_2_C-H_t0_B	230724_Smp_G4_2_C-H_t0_C	230724_Smp_G4_2_C-H_t2_A	230724_Smp_G4_2_C-H_t2_B	230724_Smp_G4_2_C-H_t2_C	230724_Smp_G4_2_C-H_t24_A	230724_Smp_G4_2_C-H_t24_B	230724_Smp_G4_2_C-H_t24_C	230724_Smp_G4_2_C-H_t48_A	230724_Smp_G4_2_C-H_t48_B	230724_Smp_G4_2_C-H_t48_C	230724_Smp_G4_2_H_t2_A	230724_Smp_G4_2_H_t2_B	230724_Smp_G4_2_H_t2_C	230724_Smp_G4_2_H_t24_A	230724_Smp_G4_2_H_t24_B	230724_Smp_G4_2_H_t24_C	230724_Smp_G4_2_H_t48_A	230724_Smp_G4_2_H_t48_B	230724_Smp_G4_2_H_t48_C
Factors	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:27.0673 | lon_collected:-126.6739 | date_collected:20211123	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:0 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Control | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:2 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:24 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208	Sample source:Filtered Cells | treatment:Homarine (2H3-labelled) | timepoint:48 | lat_collected:0.1812 | lon_collected:-141.9465 | date_collected:20211208
N-Methyl-L-glutamic acid	1245529	1139157	1068510	1490237	1016584	1372012	705805	873252	902724	829701	674336	668250	1210479	1471691	1098634	1130551	2079682	1389417	726707	1071024	731823	6841999	4458898	5318305	8091940	5846096	9174956	3783403	8599346	3128044	5607127	4451632	4777748	8773075	6964234	7100512	3979336	4410904	12807569	7529815	5354644	3015555
n-methyl glutamine_D3													555907	394676	284467	3187602	7870885	12140528	5370975	2855217	2588653													1775261	1378219	1586346	5839813	12007246	5437340	39585560	82815512	102187952
n-methyl glutamine	293440	217202	249706	311821	251500	301225	93694	346824	249633	273332	284617	96061	444347	319550	220167	506382	989466	869481	579734	744351	244195	831637	892196	835800	1417485	792820	894522	1115474	1528806	1275868	1103424	1244562	1168076	1296659	780100	999218	948090	1022040	827752	4834535	1909368	2794410
n-methyl glutamic acid_D3													2143356	2609835	1788143	10150689	11576861	15165734	12945226	13801939	11755786	146588	120749	247995				320262	361868		399206		63148	26290216	23024132	22943362	67102944	76594928	59141896	130759848	174507504	94862992
L-Tyrosine	3236568	4312332	2859102	3243345	2332827	3352491	2717293	2275032	2968574	2753590	3465078	3100754	2557795	2595781	2216528	3927777	4186689	4194982	4082631	4024555	2610538	12164667	9792311	10633092	13223571	10100768	11098152	14722274	20634680	12107964	44457176	19181788	25478568	16653092	14226284	12673196	12703844	16582989	21363010	33093498	32257328	19614698
L-Tryptophan	1926099	2344548	1723009	2157657	1608365	1573230	1785870	1828722	1593045	1620083	2163310	1848028	1534860	1455200	1384457	2264114	3068475	2522780	2464077	2452341	1753511	8209810	6961838	6271747	7482441	5332025	6467052	8250885	10342628	7831863	29914514	19309976	19941514	10919925	8651581	7460010	11242676	9579875	10600145	17985012	16840588	10109764
L-Serine	5340508	6138773	3938793	3264419	1968237	2963450	4141143	3299797	2362883	2221615	3237904	2013225	2412914	3376615	2392473	2777938	4496131	3127238	3410821	4118564	2014153	11289961	9776145	14237602	19547212	14837686	17109264	10332586	12149138	12137049	17943484	16506049	15438990	18652266	17295582	18194028	12464999	11455064	11240242	15368411	12179802	11834147
L-Proline	11714525	13417904	13514757	9937592	11176279	10028344	12511370	10522487	11908006	23871038	18441640	19185238	12233940	13151791	9261717	16439502	25744466	20650960	22441346	15915714	12641942	71903696	54928468	72950216	92057192	60491092	77652312	89823824	111123000	108744272	305793504	424250624	309578208	123115256	80580832	76186224	125752408	85200440	96185568	212745952	186262288	186106112
L-Phenylalanine	9769888	12277015	9163905	9938129		13009890	11235706	11001610	12476890	21493238	15722835	14303656	9249226	8515233	7502334	16013480	16380261	13761097	13834920	20615086	12127526	39155648	30591858	29650778	41222788	26055202	35699444	57562888	67578048	49251176	175898656	99201072	130935608	49954396	46972816	40879452	64662820	59774100	73646272	123789672	111477840	57805596
L-Lysine	1147667	1100935	1101584	1187748	632684	882716	942243	811190	833052	1097561	1382418	905520	781815	1218595	765592	1355701	1857156	1411194	1551530	1592251	782010	5078436	3744644	4216161	5810720	4814655	5460562	6302916	8943470	7196223	21214832	16493951	16197731	7879414	7222645	5962114	7075854	7487679	9246196	20049394	16882780	7429842
L-Homoserine	1856266	1701689	1684035		1381709		2613890	2729040	3145146	3748044	3098511	2072325	1622306	2137639	1517207	2087299	3652202	2571837		3388991	2310155	5406329	4350568	4063778	5792517	5449124	5696580	5667899	9132321	6740287	10820945	8799878	9766633	7573713	6509734	5838952	5038098	5219401	5368544	8446079	9079554	5637053
L-Glutamic acid	173815936	200592448	154178560	230120704	104957048	209947472	115251544	127629688	132237112	154202496	231143840	127608704	142222528	194297808	160784288	183558592	283599456	188385312	210685600	224401616	150743488	657578944	603753664	506672096	648621248	751763264	699158528	575843328	737483008	618657600	916149760	694089920	611683200	594581952	779535488	754183680	483576480	654515264	720589696	1413657856	1002260096	620736448
L-Asparagine	3228222	3499486	2353484	2835444	1462403	2598942	1816498	2620361	1877146	2568164	3102590	2017417	1922310	2834743	1844911	2632432	3692771	2974939	2930526	3273066	2523311	11543214	10736379	11438018	11374284	10411557	11098979	10833533	14673766	12028350	19175250	14603075	13743376	13472190	13575388	12492198	11385184	12870364	15204430	21388092	19238068	10674346
L-Arginine	10233345	8579615	7737880	9310569	6241020	7881213	6581298	6624434	8964363	14676019	13960475	8677980	6005276	10378278	7426441	10412474	20522864	10981836	9917423	11930129	8533498	41342160	29416370	40785348	47167696	33775052	39514864	45613548	71817536	61620820	140912224	108912944	111861032	63823128	59450716	43308496	51543508	54542044	67028176	150052256	139614992	54789160
homarine_D3													1106563200	1027514816	806664704	3500949504	2747247616	3895830528	2647008768	3745414400	2609125376							5012892	1925242					4485629440	4500839424	4781135872	9295843328	7896461824	7353971200	8271481344	9160916992	7974545920
Homarine	119151360	437502176	86972800	128330552	82904160	106189320	86992480	89138624	138201488	216728848	174528288	179987776	84306176	100830984	101362488	122395904	158946496	128819472	69340992	98570560	110439000	4063612416	3709890560	3105221632	4552528384	3801157632	4086660096	3358316032	3543306496	3165022976	4822354432	5329468928	3791886336	3626906368	3641936640	3625425152	1926242816	1892164352	2089816960	2534452224	2624367872	1963770368
Guanosine	637061	510372	483698	317553	263025	374802	631734	393543	633826	522618	414013	481521	553131	416252	223871	806731	844453	921633	443542	510896	334926	3742689	3002710	2391341	2745532	2104014	2695851	4541939	4565390	5948245	15748480	9728890	10384796	4593817	3106843	3231560	4685922	4491711	4777096	12263391	10335590	9009182
Glutathione disulfide																	65881					291960	480625	307964	430776	625824	438652	232555	520393	364772	479366	609268	381761	581502	565000	595633	254968	358533	323903	1017324	545237	327856
Deoxyadenosine	8709438	8741426	7001644	6752142	4310239	5542615	11016455	3366739	9607255	8569632	5619058	6517457	7074216	5710697	2898537	11626214	12028138	13321897	15310845	9733894	6106586	26066974	11361066	9810459	26631634	15511237	27951194	39878816	31561834	57316324	109713136	42527896	61570288	52807464	26094932	39258328	60145836	50697480	61907264	207277744	92639448	61560732
Cytosine	41995164	33403944	36818956	20871596	31445294	18178838	26631190	7966777	36233064	50629728	31144644	28142794	22150750	38369608	10208797	24049110	16377052	53635012	33988872	34696792	28330996	116824216	23776886	87603992	111756416	55364512	71030000	59589188	51445244	100083504	54957532	116701936	120534248	63406788	38710844	113635256	98943488	83519208	84650600	73671920	66567376	137796880
Citrulline	6730712	6783389	5759662	6149159	2493034	5886595	3794401	4345832	3560214	5145692	6459519	3793425	3968492	8067585	4287999	5892503	12601195	6854027	4910022	5961006	4741798	12793110	13172076	17334232	25418950	20019592	19845614	14186470	25128216	25807042	22559286	17608084	15021607	19048266	21962948	21657208	15289835	18506114	25126804	24568208	22988754	14308789
Adenosine monophosphate	1136419	1798556	991119	1256985	580373	1395091	814152	1408690	1325453	1261946	1676350	1425739	750476	1362398	788524	1186444	1653134	1474546	854684	1382837	1292931	6065188	6398297	5179551	7474529	7227146	6865480	6312477	7899201	6312620	6237765	7174557	5598058	5943872	7920909	7633069	5370147	6370954	7981131	3524732	5803234	4137366
Adenosine	85963896	72849104	65458004	60800920	39475780	69157424	93644392	45820412	73616968	59814168	54586468	51803692	73048592	54452212	38486884	108010472	127133736	106127208	68037872	69462352	45776688	245912288	230411216	173370688	171084752	136240320	196194128	289273632	276973952	312652608	408885280	284298144	322805504	291870464	247121504	231366480	326970464	250856832	315722080	428662368	403423552	315864480
Adenine	137806304	166471824	107722504	117461032	87090904	130367280	79714864	30146096	143916272	140575888	91530080	127711944	76371000	115812696	48187092	102141248	74321104	181330016	174400848	109164864	101882304	318601408	110580016	222427456	318012576	228048192	242842032	275323104	273087136	266838560	439624800	342096992	465747424	221385648	210984800	348830816	311151616	419539136	472897920	452506912	507978944	523981248
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	molecule_id	stable_isotope_version	retention_time	mz
N-Methyl-L-glutamic acid	n-Methyl Glutamic Acid		10.65	162.0766
n-methyl glutamine_D3	n-Methyl Glutamine	2H3	10.02	164.1109
n-methyl glutamine	n-Methyl Glutamine		9.85	161.0921
n-methyl glutamic acid_D3	n-Methyl Glutamic Acid	2H3	10.61	165.0947
L-Tyrosine	Tyrosine		9.83	182.0817
L-Tryptophan	Tryptophan		8.19	205.0977
L-Serine	Serine		12	106.0504
L-Proline	Proline		9.58	116.0712
L-Phenylalanine	Phenylalanine		5.94	166.0868
L-Lysine	Lysine		18.9	147.1134
L-Homoserine	Homoserine		11.58	120.0661
L-Glutamic acid	Glutamic acid		12.18	148.061
L-Asparagine	Asparagine		11.66	133.0613
L-Arginine	Arginine		19.78	175.1195
homarine_D3	Homarine	2H3	6.31	141.0737
Homarine	Homarine		6.25	138.0555
Guanosine	Guanosine		9.65	284.0995
Glutathione disulfide	Glutathione disulfide		14.71	613.1598
Deoxyadenosine	Deoxyadenosine		3.85	252.1097
Cytosine	Cytosine		7.57	112.0511
Citrulline	Citrulline		12.43	176.1035
Adenosine monophosphate	Adenosine monophosphate		11.59	346.055
Adenosine	Adenosine		5.04	268.1046
Adenine	Adenine		5.25	136.0623
METABOLITES_END
#END