#METABOLOMICS WORKBENCH katherine_heal_20251107_131821 DATATRACK_ID:6637 STUDY_ID:ST004353 ANALYSIS_ID:AN007267 PROJECT_ID:PR002738
VERSION             	1
CREATED_ON             	November 15, 2025, 1:23 pm
#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: Marine microbial isotope-tracing metabolomics experiments
ST:STUDY_TITLE                   	for cruise TN412 in the Winter of 2023 at two different stations in the North
ST:STUDY_TITLE                   	Pacific
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                 	13C715N-homarine was analyzed for the compounds enriched in our model organisms
ST:STUDY_SUMMARY                 	(see 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           	-	230717_Smp_G5_Hom1_C_A	Sample source:Particulate | treatment:Control | timepoint:0 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_C_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_C_B	Sample source:Particulate | treatment:Control | timepoint:0 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_C_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_C_C	Sample source:Particulate | treatment:Control | timepoint:0 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_C_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T0_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T0_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T0_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T0_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T0_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T0_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T6_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T6_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T6_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T6_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T6_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T6_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T12_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T12_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T12_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T12_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T12_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T12_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T24_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T24_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T24_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T24_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T24_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T24_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T48_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T48_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T48_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T48_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T48_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T48_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T96_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T96_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T96_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T96_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom1_T96_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:19.3316 | lon:-138.71	cruise_id=TN412; experiment_id=G51; date=20230128; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom1_T96_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_C_A	Sample source:Particulate | treatment:Control | timepoint:0 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_C_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_C_B	Sample source:Particulate | treatment:Control | timepoint:0 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_C_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_C_C	Sample source:Particulate | treatment:Control | timepoint:0 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_C_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T0_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T0_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T0_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T0_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T0_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T0_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T6_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T6_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T6_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T6_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T6_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T6_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T12_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T12_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T12_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T12_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T12_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T12_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T24_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T24_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T24_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T24_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T24_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T24_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T48_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T48_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T48_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T48_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T48_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T48_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T96_A	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T96_A.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T96_B	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T96_B.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Smp_G5_Hom2_T96_C	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:2.6222 | lon:-140	cruise_id=TN412; experiment_id=G52; date=20230204; RAW_FILE_NAME(raw_data_files)=230717_Smp_G5_Hom2_T96_C.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full1	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full2	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full3	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full4	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full5	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full6	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full6.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate1_Full7	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate1_Full7.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full1	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full2	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full3	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full4	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full5	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full6	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full6.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Poo_G5-HomFate2_Full7	Sample source:QC | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Poo_G5-HomFate2_Full7.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix1InH2O_1	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix1InH2O_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix1InH2O_2	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix1InH2O_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix1InH2O_3	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix1InH2O_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix1InH2O_4	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix1InH2O_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix1InH2O_5	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix1InH2O_5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix1InH2O_6	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix1InH2O_6.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix2InH2O_1	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix2InH2O_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix2InH2O_2	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix2InH2O_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix2InH2O_3	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix2InH2O_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix2InH2O_4	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix2InH2O_4.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix2InH2O_5	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix2InH2O_5.mzML
SUBJECT_SAMPLE_FACTORS           	-	230717_Std_4uMStdsMix2InH2O_6	Sample source:Standards | treatment:N/A | timepoint:N/A | lat:N/A | lon:N/A	cruise_id=N/A; experiment_id=N/A; date=N/A; RAW_FILE_NAME(raw_data_files)=230717_Std_4uMStdsMix2InH2O_6.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Experiments using 13C7,15N-homarine-homarine were performed on research cruise
CO:COLLECTION_SUMMARY            	TN412 in the Winter of 2023 at two different stations in the North Pacific
CO:COLLECTION_SUMMARY            	(described in Table S8 and displayed in Figure 2 of
CO:COLLECTION_SUMMARY            	10.21203/rs.3.rs-7359689/v1). The preparation of the 13C7-15N-labeled homarine
CO:COLLECTION_SUMMARY            	is described in detail in 10.21203/rs.3.rs-7359689/v1. Seawater was collected
CO:COLLECTION_SUMMARY            	through a trace metal clean stayfish system suspended at a depth of 8 m
CO:COLLECTION_SUMMARY            	prefiltered through 100 µm nylon mesh. Triplicate samples were collected into
CO:COLLECTION_SUMMARY            	acid washed 2 L polycarbonate bottles, spiked with 90 nM of 13C7-15N-labeled
CO:COLLECTION_SUMMARY            	homarine, and incubated in temperature and light-controlled incubators for 5
CO:COLLECTION_SUMMARY            	different timepoints (6, 12, 24, 48 and 96 hours). Triplicates of spiked and
CO:COLLECTION_SUMMARY            	unspiked samples were filtered as quickly as possible, no more than 30 minutes
CO:COLLECTION_SUMMARY            	(T0, and unamended control samples, respectively). All particulate samples (4 L)
CO:COLLECTION_SUMMARY            	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             	Triplicate samples were collected into acid washed 2 L polycarbonate bottles,
TR:TREATMENT_SUMMARY             	spiked with 90 nM of 13C7-15N-labeled homarine, and incubated in temperature and
TR:TREATMENT_SUMMARY             	light-controlled incubators for 5 different timepoints (6, 12, 24, 48 and 96
TR:TREATMENT_SUMMARY             	hours). Triplicates of spiked and unspiked samples were filtered as quickly as
TR:TREATMENT_SUMMARY             	possible, no more than 30 minutes (T0, and unamended control samples,
TR:TREATMENT_SUMMARY             	respectively).
#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	230717_Smp_G5_Hom1_C_A	230717_Smp_G5_Hom1_C_B	230717_Smp_G5_Hom1_C_C	230717_Smp_G5_Hom1_T0_A	230717_Smp_G5_Hom1_T0_B	230717_Smp_G5_Hom1_T0_C	230717_Smp_G5_Hom1_T6_A	230717_Smp_G5_Hom1_T6_B	230717_Smp_G5_Hom1_T6_C	230717_Smp_G5_Hom1_T12_A	230717_Smp_G5_Hom1_T12_B	230717_Smp_G5_Hom1_T12_C	230717_Smp_G5_Hom1_T24_A	230717_Smp_G5_Hom1_T24_B	230717_Smp_G5_Hom1_T24_C	230717_Smp_G5_Hom1_T48_A	230717_Smp_G5_Hom1_T48_B	230717_Smp_G5_Hom1_T48_C	230717_Smp_G5_Hom1_T96_A	230717_Smp_G5_Hom1_T96_B	230717_Smp_G5_Hom1_T96_C	230717_Smp_G5_Hom2_C_A	230717_Smp_G5_Hom2_C_B	230717_Smp_G5_Hom2_C_C	230717_Smp_G5_Hom2_T0_A	230717_Smp_G5_Hom2_T0_B	230717_Smp_G5_Hom2_T0_C	230717_Smp_G5_Hom2_T6_A	230717_Smp_G5_Hom2_T6_B	230717_Smp_G5_Hom2_T6_C	230717_Smp_G5_Hom2_T12_A	230717_Smp_G5_Hom2_T12_B	230717_Smp_G5_Hom2_T12_C	230717_Smp_G5_Hom2_T24_A	230717_Smp_G5_Hom2_T24_B	230717_Smp_G5_Hom2_T24_C	230717_Smp_G5_Hom2_T48_A	230717_Smp_G5_Hom2_T48_B	230717_Smp_G5_Hom2_T48_C	230717_Smp_G5_Hom2_T96_A	230717_Smp_G5_Hom2_T96_B	230717_Smp_G5_Hom2_T96_C
Factors	Sample source:Particulate | treatment:Control | timepoint:0 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Control | timepoint:0 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Control | timepoint:0 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:19.3316 | lon:-138.71	Sample source:Particulate | treatment:Control | timepoint:0 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Control | timepoint:0 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Control | timepoint:0 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:0 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:6 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:12 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:24 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:48 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:2.6222 | lon:-140	Sample source:Particulate | treatment:Homarine (13C7,15N-labelled) | timepoint:96 | lat:2.6222 | lon:-140
Adenine	75969552	58054948	72935576	72835368	95571520	85787464	51598152	44702060	41916612	60690092	71727080	38871712	75540216	68665408	43965408	56220080	66325232	72853608	137598256	51646868	99558280	112353328	104639192	153212560	169748336	152530224	172310096	93734768	125745840	137481280	120954712	147701248	165886432	113088864	185297152	141967312	227156208	47520440	110512776	198028320	160010016	236762208
Adenosine	16579814	11331508	30318792	34007684	17672732	35513008	49469604	18052174	23744524	27342840	19135300	11458706	18623340	9657163	17263492	24601962	14845813	23890612	115224896	42006316	89190416	123755008	117501840	126212408	149340864	123164864	158368096	64987908	120747176	109882552	130784184	66986620	144564208	70956056	177545456	63819840	115508848	78433448	83238640	117359168	96416368	290272288
Adenosine monophosphate	843725	95074	634077	896386	957616	532492	490400	1111394	407081	664149	211301	337916	82716	367615	321590	776156	890979	1334096		1097744	71344	1088316	755451	1409411	1560699	1287911	766405	1884523	1890647	1138983	2224707	1425375	1902480	1297220	1235196	1485017	1155080	115820	1931734	2155610	3364630	6354439
L-Arginine	12504497.37088219	5654314.497178987	7106702.117211912	6325533.453047912	6394916.923459964	5595170.398034129	9419173.064775106	12378216.065018823	7017006.583943017	15198928.50615248	6659341.6861665165	6447409.260182745	5072908.370244398	6967120.514713189	6176862.277046663	12196386.13	9150686.289680256	23732410.70339841	48790155.34629015	18672550.683018435	41395969.46161206	14466850.777954835	20552810.62118955	30217496.805278063	40297965.87726829	22380241.94	22513915.203868024	33613257.73112413	28550669.121817585	24160076.31842314	42450318.51843949	23374799.41623937	32741892.62	21547421.173092708	39463106.474831454	19380411.243228357	29632325.663938064	19468496.788601305	36984573.485833846	101037268.8656476	86757506.78685106	215623782.96219364
L-Asparagine	2342609.348046447	1058529.4970714725	1070323.8051626557	1064271.9062123888	1178275.5643950729	1081383.8645884588	1524351.1058428248	1901176.7134109377	1292315.0929014173	3610295.7778552305	1450782.6873324786	1324586.176830848		1565301.609472547	1010158.3246094068	2100156.9514395827	1725089.2809584974	2598606.6240166384	5261892.126908643	2342327.543913301	3776341.333757811	3762785.730633874	3390833.1545622563	3858583.678763695	4975563.387011848	4377850.849590806	3551074.073732502	4094751.257	4035350.931986034	3675559.4123393423	4718660.436663639	2848930.6882250495	3530241.1817377913	2941122.9963217177	4258774.759345257	2602499.5955010364	4046577.760558386	2192595.300793157	4808174.891539244	10590128.568605945	8507736.774038142	16818155.06636315
Citrulline	10890255.998069456	4061218.6195107894	2448875.7325545345	2699737.8187809815	2223985.2827966614	1737272.0633647975	5463346.083470218	4741546.5491910735	5426974.328119128	18170367.435176853	2874132.237000589	1764888.8288385756	1829564.838	3717542.4021938033	1772981.888718368	6600584.016130898	2161359.327914187	8097096.493854167	2976494.5384407924	2701400.895231187	2729294.643625684	1852158.0922517064	6584918.269956359	2819203.884351284	3141717.430744392	3067177.0942095923	2549413.337783782	9233170.738393648	7849917.876	4238956.336383374	6495098.234146606	4538335.759996131	7619860.354516512	2975856.2407811545	4839745.415730578	2408796.1211783616	5178865.634319211	1288617.9839281314	4458191.931063995	7245715.957023091	8633733.06	17132505.57709145
Cytosine	23367173.868909024	17685487.377406508	25825026.560319103	25643445.626665454	29038373.25383534	28691878.75409841	19620505.913302515	12268886.787259027	13098435.073780917	19739093.332116365	27798304.2	11556787.956489189	29389847.447733052	23105222.67716457	14989568.314018808	20067565.86	27640446.38835606	31285939.232351147	30647774.924823154	16374079.129056703	32825980.297668085	26522117.250621945	29473599.166104022	44227006.45377445	71360880.38734463	70561949.16889949	58128215.733571336	40803127.81180114	53678181.35050483	47988555.00044817	43878272.21336202	41432026.11557423	55098628.378869474	40317344.8	70382440.76	49043535.32351054	83308372.29	7150254.307314796	49990652.87552232	49822713.54793804	47478403.02493469	59570522.56813129
Deoxyadenosine	2625927	2242644	2901479	3735314	3503176	4394895	8031465	3263935	3374842	4834324	4326617	2591804	6195845	2885693	2865896	3039385	4071529	3345182	34468856	4126347	19893476	13630474	14152442	11776917	16473185	16198473	17876732	7047691	14215322	14187110	19585140	11872711	27326894	15336886	37309068	15315955	17041266	14731365	10413110	16348019	7686445	27694416
L-Glutamic acid	92031571.942135185	47847674.91701757	74923560.05762722	79251545.46565369	84532724.19982365	64605986.91543216	90354053.77344067	104712981.13025856	84417639.08388211	97202029.43026446	50642503.89190805	50718219.51248741	42560560.97407062	50406335.969883755	45117091.91	52397401.23068054	49392105.88886559	72140489.34413718	123779542.49943396	80265724.17328615	103370124.87189046	150826901.29105735	124346646.0933369	134799035.73409197	152028197.3527209	177280817.80590138	132002982.24934286	178598356.20165554	172971142.1516143	148978536.34682357	193969713.29214177	116723272.70778868	206229791.04903933	130130605.33365358	196157234.4144765	128652429.90624917	152272570.33332416	72338556.60403137	169909434.55437478	403843837.0044088	409294208.9243254	662074082.3766325
Glutathione disulfide																																										
Guanosine	374821.27587427065		412392.6191137845	576208.6937698805	278821.45654401067	255538.76610621868	423200.2274116613	349093.78137108334	188076.2431150264	554974.3576993648	145726.68630966634	173970.60452846627	216771.02693437503	232600.92880941843	300488.0166834325	338046.11928003136	349338.5842411594	495978.252	2003984.686837793	742408.9299753376	1606684.2904290345	1919729.4474595624	1215228.1497181116	1427602.429990806	3012109.5513959825	1910848.943596718	1650203.5798509533	968505.0564	1822856.0744678408	1755088.174500157	2272575.7319121105	1320696.738115628	2897488.405361239	1251159.3617994566	3683338.234778957	947417.0705486548	2052513.7640718296	1569125.3181223797	1703776.3770790428	3616132.8394061704	2173937.873404076	12479995.18
L-Homoserine		648702		1467621		893974	991430				920588	856190	655802			1401702			1263358	1481850		1118111			1642085				2775666	1942433	4477121	2275671	4105472	1873909	3323287		3065377		3746920	4769648	5444051	5881185
L-Lysine	1879601.8259886808	617909.3062	819202.0465320154	667465.3779270726	747440.1508430511	404861.3321892897	1093348.219899853	1422338.123170551	908657.2455	2680413.006507995	767516.034	500206.88487361814	468569.6224886485	1015096.1186863062	660924.5601940388	1664202.2989503038	822886.1576920167	2662170.3181848135	4719612.587468165	1676527.1764122029	3421491.664632839	977718.1264	1412151.228145765	1573825.703150267	2387945.1416070927	1417928.7641892824	1328602.5799773354	2889433.711336592	2462447.2784062005	2201934.9144899007	3753955.7472752337	1968666.5684887816	3440582.3349062167	1441920.4550699764	2826197.1250783796	1580983.804	2165830.6860223347	1352298.3419606246	2278161.0545430314	8484747.300077181	6920657.410587631	17002293.925318804
L-Phenylalanine	7502581.535151048	4171544.131	3657284.3773262817	3932408.449727028	2524225.806560132	3783600.5285951057	5882019.842802915	2634337.2376364567	4183063.501886979	5955519.036399707	4291232.588827052	2586622.0450291564	3633774.0343534728	2962027.5174729205	2072686.039572604	8514821.737	3442326.3745229305	7926968.075828551	43908621.71906781	6312967.400877606	32568296.125321858	5746519.6667122105	10458753.026641658	10209503.411031488	14883772.183978949	9813562.752972072	9821719.507975137	11403002.776131645	9003786.914750198	10112462.984312007	8603546.728163313	7417069.418038511	8840591.405974682	8920248.656	17266693.539836667	10010381.406839432	15261132.14053013	8858796.743989564	13153952.725097071	65309322.802246675	58714512.803470515	88491108.82
L-Proline	72004368	31657768	23761170	26227040	20956846	21635050	41419884	32918458	32905430	75025440	33697916	17819150	22012602	32715106	15579675	75047544	33287952	66298904	46077224	39759544	45322880	54211808	71836816	70790592	81756432	77281920	66218244	106012384	114080560	78147520	135875264	114280800	120591504	77865104	138211104	65297888	98905904	60489668	103937984	190537952	221918800	389174368
L-Serine	16029762.585244616	5817507.838664903	2633200.926584838	2280803.910480305	1881704.0056291996	1775945.6207405955	8531361.4	4366048.051715473	6686852.994427276	20757962.55650442	3884154.872933156	1797322.1611141171	3345535.3052152074	5387062.323747159	2256065.9207676114	12588586.435746375	3190552.728156602	14047446.10156812	5023580.434419825	2514885.930964309	4207527.123019407	3494179.3211171883	8626555.657414827	4274764.004658811	5703789.3412129395	4901612.560718554	3389492.944151917	9360971.14	9317410.329471514	5345444.657029472	6475343.853	3809285.8512416705	5931004.510894435	4005431.1674588113	4842194.969017965	3087822.1116404934	5492124.214774135	2228445.7101273085	5072342.671439845	9173223.681826148	9638733.395	20530711.68967194
L-Tryptophan	618797.6037222642	222174.3759653022	379429.9166	520927.4403730378	278251.42742524354	502742.6406910945	760923.4772978958	370327.5397726021	466220.44124329934	706922.7631506505	373288.2387	213719.65262943995	295866.74002052203	230262.83137823007	151323.81515202773	763065.2034631417	523690.31088877976	1235442.1126905964	3724600.9364930266	906294.0135392894	2893544.936922576	563990.4571733262	1204817.959075846	1507376.1870399264	1919208.0582148463	1384626.6338043406	2534810.890786434	1809785.659004648	1679037.728847744	1608143.1468186658	2177284.9696831233	923981.1617182234	1396931.367	1145023.554541194	2467519.9587203003	1086109.8349731597	1698083.9861330546	923059.0506216696	1875283.2396366936	5269694.459	5906135.361008338	10555029.540561792
L-Tyrosine	6508001.163734353	3422531.2614768064	2571849.161581053	3025459.1425071037	2391457.1922684964	2992643.6688051755	3617118.399132276	2773332.529471371	2918053.7051675213	6077538.227558442	2222180.694982068	1414254.618151646	1906869.1770353052	2179657.6267978745	1274906.718	5599916.655306805	2093978.1579035677	5650313.002089367	12324772.386218123	3755965.821884718	10552858.128767377	5370819.623533455	5827161.581111823	6521236.87	9697495.832	6769797.613274521	5095539.405857211	5736957.401317704	5978784.729025452	5077162.413440877	7127978.451073347	4061995.239481482	5741253.295609313	3724818.096686128	7172062.081992395	3120210.7679386116	6246645.659121813	2789608.029739937	6466194.239453956	31728084.92348759	17425564.95623772	31836142.22767441
glutamic_acid_13C_15N				693218.0667556707	891934.7453404001	486874.8062084944	16593746.975992778	17213664.93198431	15754561.320171386	10244854.296276487	9206427.185454411	9391939.734	11957266.384229414	14034821.888885956	13395749.318422096	4188723.5079276087	4677153.534597361	4925323.516	32706234.274822693	13549508.880816536	27371935.83320952				1383668.448	1675757.6064488054	1350009.5671919505	18869295.259117503	20435208.282227505	16520655.925462022	19076296.106621817	8186978.806959197	18763256.896672636	8875065.669149743	19903652.22710915	9272817.727373118	14822609.038445404	11523551.679257452	29854638.603306036	844448.8355951465	491785.01379830734	2217227.796003102
homarine_13C_15N	8490910			114934216	125538288	105662200	951118912	572529664	727581504	893356288	949035648	911627520	994476032	835787008	904355968	2002135296	1745496704	2463703552	1554125568	2018855552	1479175680	85745		243576	224095312	176013920	181082944	1634899456	1340978944	1312004352	2267847936	1006268224	2236252928	2802908416	4063924224	2317533440	2819837696	1144292480	3689140736	682783680	535988928	904234496
Homarine	208495488	130643480	197218192	200439664	181948928	196602688	191311904	188089824	163952720	175571952	186076464	167902768	109731848	116066792	102699248	169668032	152810976	180639840	212622160	175468240	149473952	875957824	788524928	913994944	1035398976	872205056	969653696	1017383808	947174848	944957568	957644160	802645184	962429056	1052854208	1240693376	887574016	1027940032	1250793984	1133116544	981003968	735428864	1176353664
n-methyl glutamic acid_13C_15N				450684	550037	482118	1955778	2425342	1940601	3021542	3963389	4277912	8887519	7855404	9725887	12714739	16203984	13339756	26715282	29232114	36078112				1822010	1913591	2076642	6028249	6291662	4789742	2690001	3019026	6203895	7685582	20740288	8685031	22371832	13497198	48585888	1904589	2921130	2632441
N-Methyl-L-glutamic acid		3377599.8382051447				1975610.899049929	1919147.881608667		1698651.1690068697		1492801.8526464412	1243831.4255621547	1092164.484159557						2858815.272638225		3953476.811436611	2763706.9896316295	3659327.7326656375	3983904.656331109	5095810.022289507	3726450.408686438	3687863.064831296	3423388.1088068243	3364173.1086769747	2506386.4949882105	2508744.987484077	1954822.1570651145	3073139.9490128313	2226927.5397135615	4128166.865582394	1615646.4424588275	5209074.878293712	2640646.400994641	5966446.578769454	7075771.473784989	10107436.919573978	13013623.825849544
n-methyl glutamine_13C_15N							515226	381998	377245	334890	511431	524104	962806	1002726	1088003	460213	700073	559333	2189225	1694596	2412722							617254	765176	575504	710066	477168	694313	799096	2463085	1256119	1472405	2132534	2876230			
n-methyl glutamine	2131353.6065439023	1854924.234242285	881129.4125047832	901069.1053813124	761575.8742969367	756595.0242783475	1467494.2921554644	573867.2211779685	1304679.8990094173	1797313.8555936408	937726.7704177614	780181.4668	1110580.6436206624	909290.8927750709	468472.93114377465	1449774.588317577	760626.9490535165	1409866.8563758093	1275016.4671818602	699233.1700011038	1617998.144581162	949249.5287007764	3645510.3877677945	1078510.701282429	1349771.0240402117	1001525.2108051222	796623.1025114391	2295170.818464423	4174925.223	920717.9576513512	606136.0602512182	505964.7737751031	638258.4745319487	830474.2077047601	1133547.463575609	776094.8113779582	3427236.2315873713	1619415.555766481	1917049.312141063			8720957.051484657
L-Cysteic acid	92008		73568	96096	158694			41170		158853		64062				115626	113242	254467	1114534	294432	464419	86403	71547	121373	170108	180906	196854	67225	121341	40126			63127		150828	105234	276628		174649	1347466	1463470	2134720
UDP-N-acetylglucosamine	76500		56746		47112			147195		53507								63589									94854	138807	96917				42052				53823		83192	206801	260061	276037
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	molecule_id	stable_isotope_version	retention_time	mz
Adenine	Adenine		5.25	136.0623
Adenosine	Adenosine		5.04	268.1046
Adenosine monophosphate	Adenosine monophosphate		11.59	346.055
L-Arginine	Arginine		19.78	175.1195
L-Asparagine	Asparagine		11.66	133.0613
Citrulline	Citrulline		12.43	176.1035
Cytosine	Cytosine		7.57	112.0511
Deoxyadenosine	Deoxyadenosine		3.85	252.1097
L-Glutamic acid	Glutamic acid		12.18	148.061
Glutathione disulfide	Glutathione disulfide		14.71	613.1598
Guanosine	Guanosine		9.65	284.0995
L-Homoserine	Homoserine		11.58	120.0661
L-Lysine	Lysine		18.9	147.1134
L-Phenylalanine	Phenylalanine		5.94	166.0868
L-Proline	Proline		9.58	116.0712
L-Serine	Serine		12	106.0504
L-Tryptophan	Tryptophan		8.19	205.0977
L-Tyrosine	Tyrosine		9.83	182.0817
glutamic_acid_13C_15N	Glutamic acid	13C6, 15N1	12.18	154.0748
homarine_13C_15N	Homarine	13C6, 15N1	6.25	146.0754
Homarine	Homarine		6.25	138.0555
n-methyl glutamic acid_13C_15N	n-Methyl Glutamic Acid	13C6, 15N1	11.06	169.0931
N-Methyl-L-glutamic acid	n-Methyl Glutamic Acid		10.65	162.0766
n-methyl glutamine_13C_15N	n-Methyl Glutamine	13C6, 15N1	10.3	168.1093
n-methyl glutamine	n-Methyl Glutamine		9.85	161.0921
L-Cysteic acid	Cysteic acid		12.15	167.9967
UDP-N-acetylglucosamine	UDP-N-acetylglucosamine		12.75	606.0738
METABOLITES_END
#END