#METABOLOMICS WORKBENCH jssacks_20250703_133942 DATATRACK_ID:6131 STUDY_ID:ST004081 ANALYSIS_ID:AN006755 PROJECT_ID:PR002562
VERSION             	1
CREATED_ON             	July 29, 2025, 11:44 am
#PROJECT
PR:PROJECT_TITLE                 	Remodeling of Prochlorococcus metabolism during viral infection
PR:PROJECT_TYPE                  	Marine Microbial Metabolomics
PR:PROJECT_SUMMARY               	The marine cyanobacterium Prochlorococcus is the most abundant photoautotroph in
PR:PROJECT_SUMMARY               	the world and is a major contributor to oceanic primary productivity. Viruses
PR:PROJECT_SUMMARY               	are important controls on Prochlorococcus populations with up to 10% of
PR:PROJECT_SUMMARY               	Prochlorococcus cells infected. During infection, viruses remodel their host’s
PR:PROJECT_SUMMARY               	metabolic machinery, creating metabolically distinct cells, termed virocells.
PR:PROJECT_SUMMARY               	However, the specific consequences of viral infection on Prochlorococcus
PR:PROJECT_SUMMARY               	metabolism remain poorly understood. Here, we characterize the infection of
PR:PROJECT_SUMMARY               	non-axenic cultures of Prochlorococcus MED4 by the T7-like virus P-SSP7 using a
PR:PROJECT_SUMMARY               	combination of metabolomics, transcriptomics, and population modeling
PR:PROJECT_SUMMARY               	approaches. P-SSP7 infection dramatically altered the metabolome of
PR:PROJECT_SUMMARY               	Prochlorococcus with 25% of metabolites showing differential abundance. Infected
PR:PROJECT_SUMMARY               	cells exhibited decreased carbon fixation and the draw down of intracellular
PR:PROJECT_SUMMARY               	stores of carbon structures and energy such as glycogen and the osmolytes
PR:PROJECT_SUMMARY               	sucrose and aspartic acid. In contrast, another osmolyte, glucosylglycerol, was
PR:PROJECT_SUMMARY               	accumulated in high concentrations and came to dominate the virocell metabolome.
PR:PROJECT_SUMMARY               	Infected cells also experienced pseudocobalamin (pB12) stress, as evidenced by
PR:PROJECT_SUMMARY               	reduced pB12 concentrations, increased expression of genes to synthesize pB12,
PR:PROJECT_SUMMARY               	and depletion of metabolites whose synthesis relies on pB12 including
PR:PROJECT_SUMMARY               	S-adnosylmethionine (SAM) and the antioxidant glutathione. Collectively, our
PR:PROJECT_SUMMARY               	results suggest that the observed metabolic remodeling is driven by the demand
PR:PROJECT_SUMMARY               	for carbon and energy for virion production and infection-induced oxidative
PR:PROJECT_SUMMARY               	stress. Viral infection changes the substrate and vitamin pools provided by
PR:PROJECT_SUMMARY               	Prochlorococcus to the microbial community, potentially altering the speciation
PR:PROJECT_SUMMARY               	and flux of organic matter in marine systems and acting as a selective force on
PR:PROJECT_SUMMARY               	microbial community composition and function.
PR:INSTITUTE                     	University of Washington
PR:DEPARTMENT                    	School of Oceanography
PR:LABORATORY                    	Ingalls Lab
PR:LAST_NAME                     	Sacks
PR:FIRST_NAME                    	Joshua
PR:ADDRESS                       	Box 355351 School of Oceanography University of Washington, Seattle WA 98115
PR:EMAIL                         	jssacks@uw.edu
PR:PHONE                         	206 221 6750
PR:FUNDING_SOURCE                	Simons Foundation
PR:PUBLICATIONS                  	Sacks et al. in prep
#STUDY
ST:STUDY_TITLE                   	Remodeling of Prochlorococcus metabolism during viral infection
ST:STUDY_TYPE                    	Marine Microbial Metabolomics
ST:STUDY_SUMMARY                 	The marine cyanobacterium Prochlorococcus is the most abundant photoautotroph in
ST:STUDY_SUMMARY                 	the world and is a major contributor to oceanic primary productivity. Viruses
ST:STUDY_SUMMARY                 	are important controls on Prochlorococcus populations with up to 10% of
ST:STUDY_SUMMARY                 	Prochlorococcus cells infected. During infection, viruses remodel their host’s
ST:STUDY_SUMMARY                 	metabolic machinery, creating metabolically distinct cells, termed virocells.
ST:STUDY_SUMMARY                 	However, the specific consequences of viral infection on Prochlorococcus
ST:STUDY_SUMMARY                 	metabolism remain poorly understood. Here, we characterize the infection of
ST:STUDY_SUMMARY                 	non-axenic cultures of Prochlorococcus MED4 by the T7-like virus P-SSP7 using a
ST:STUDY_SUMMARY                 	combination of metabolomics, transcriptomics, and population modeling
ST:STUDY_SUMMARY                 	approaches. Three biological replicates (Replicates A, B, and C) of
ST:STUDY_SUMMARY                 	Prochlorococcus MED4 and associated heterotrophic bacteria were inoculated with
ST:STUDY_SUMMARY                 	3 different levels of the virus P-SSP7 at the beginning of the experiment. The
ST:STUDY_SUMMARY                 	treatments were as follows: Control (C), no virus added; Low Virus (LV), viruses
ST:STUDY_SUMMARY                 	added in a 1:0.001 host:virus ratio; and High Virus (HV), viruses add in a 1:0.7
ST:STUDY_SUMMARY                 	host:virus ratio. The experiment was run for 48 hours with metabolomics samples
ST:STUDY_SUMMARY                 	collected at timepoints of 0, 12, 24, 36, and 48 hours for the LV and HV
ST:STUDY_SUMMARY                 	treatments and 0, 6, 12, 18, 24, 30, 36, 42, 48 hours for the C treatment.
ST:STUDY_SUMMARY                 	P-SSP7 infection dramatically altered the metabolome of Prochlorococcus with 25%
ST:STUDY_SUMMARY                 	of metabolites showing differential abundance. Infected cells exhibited
ST:STUDY_SUMMARY                 	decreased carbon fixation and the draw down of intracellular stores of carbon
ST:STUDY_SUMMARY                 	structures and energy such as glycogen and the osmolytes sucrose and aspartic
ST:STUDY_SUMMARY                 	acid. In contrast, another osmolyte, glucosylglycerol, was accumulated in high
ST:STUDY_SUMMARY                 	concentrations and came to dominate the virocell metabolome. Infected cells also
ST:STUDY_SUMMARY                 	experienced pseudocobalamin (pB12) stress, as evidenced by reduced pB12
ST:STUDY_SUMMARY                 	concentrations, increased expression of genes to synthesize pB12, and depletion
ST:STUDY_SUMMARY                 	of metabolites whose synthesis relies on pB12 including S-adnosylmethionine
ST:STUDY_SUMMARY                 	(SAM) and the antioxidant glutathione. Collectively, our results suggest that
ST:STUDY_SUMMARY                 	the observed metabolic remodeling is driven by the demand for carbon and energy
ST:STUDY_SUMMARY                 	for virion production and infection-induced oxidative stress. Viral infection
ST:STUDY_SUMMARY                 	changes the substrate and vitamin pools provided by Prochlorococcus to the
ST:STUDY_SUMMARY                 	microbial community, potentially altering the speciation and flux of organic
ST:STUDY_SUMMARY                 	matter in marine systems and acting as a selective force on microbial community
ST:STUDY_SUMMARY                 	composition and function.
ST:INSTITUTE                     	University of Washington
ST:DEPARTMENT                    	School of Oceanography
ST:LABORATORY                    	Ingalls Lab
ST:LAST_NAME                     	Sacks
ST:FIRST_NAME                    	Joshua
ST:ADDRESS                       	Box 355351 School of Oceanography University of Washington, Seattle WA 98115
ST:EMAIL                         	jssacks@uw.edu
ST:PHONE                         	4074090052
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Prochlorococcus marinus
SU:TAXONOMY_ID                   	59919
SU:GENOTYPE_STRAIN               	MED4
SU:GENDER                        	Not applicable
#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           	-	A_C_0	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:0	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T0
SUBJECT_SAMPLE_FACTORS           	-	A_C_12	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:12	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T12
SUBJECT_SAMPLE_FACTORS           	-	A_C_18	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:18	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T18; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T18; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T18
SUBJECT_SAMPLE_FACTORS           	-	A_C_24	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:24	Replicate=A; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T24
SUBJECT_SAMPLE_FACTORS           	-	A_C_30	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:30	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T30; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T30; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T30
SUBJECT_SAMPLE_FACTORS           	-	A_C_36	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:36	Replicate=A; Volume_mL=300; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T36
SUBJECT_SAMPLE_FACTORS           	-	A_C_42	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:42	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T42; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T42; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T42
SUBJECT_SAMPLE_FACTORS           	-	A_C_48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:48	Replicate=A; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T48
SUBJECT_SAMPLE_FACTORS           	-	A_C_6	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:6	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_1C_T6; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_1C_T6; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_1C_T6
SUBJECT_SAMPLE_FACTORS           	-	A_LV_0	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:0	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_3LV_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_3LV_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_3LV_T0
SUBJECT_SAMPLE_FACTORS           	-	A_LV_12	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:12	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_3LV_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_3LV_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_3LV_T12
SUBJECT_SAMPLE_FACTORS           	-	A_LV_24	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:24	Replicate=A; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_3LV_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_3LV_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_3LV_T24
SUBJECT_SAMPLE_FACTORS           	-	A_LV_36	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:36	Replicate=A; Volume_mL=300; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_3LV_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_3LV_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_3LV_T36
SUBJECT_SAMPLE_FACTORS           	-	A_LV_48	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:48	Replicate=A; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_3LV_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_3LV_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_3LV_T48
SUBJECT_SAMPLE_FACTORS           	-	A_HV_0	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:0	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_6HV_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_6HV_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_6HV_T0
SUBJECT_SAMPLE_FACTORS           	-	A_HV_12	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:12	Replicate=A; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_6HV_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_6HV_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_6HV_T12
SUBJECT_SAMPLE_FACTORS           	-	A_HV_24	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:24	Replicate=A; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_6HV_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_6HV_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_6HV_T24
SUBJECT_SAMPLE_FACTORS           	-	A_HV_36	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:36	Replicate=A; Volume_mL=300; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_6HV_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_6HV_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_6HV_T36
SUBJECT_SAMPLE_FACTORS           	-	A_HV_48	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:48	Replicate=A; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_A_6HV_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_A_6HV_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_A_6HV_T48
SUBJECT_SAMPLE_FACTORS           	-	B_C_0	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:0	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T0
SUBJECT_SAMPLE_FACTORS           	-	B_C_12	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:12	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T12
SUBJECT_SAMPLE_FACTORS           	-	B_C_18	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:18	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T18; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T18; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T18
SUBJECT_SAMPLE_FACTORS           	-	B_C_24	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:24	Replicate=B; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T24
SUBJECT_SAMPLE_FACTORS           	-	B_C_30	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:30	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T30; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T30; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T30
SUBJECT_SAMPLE_FACTORS           	-	B_C_36	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:36	Replicate=B; Volume_mL=300; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T36
SUBJECT_SAMPLE_FACTORS           	-	B_C_42	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:42	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T42; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T42; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T42
SUBJECT_SAMPLE_FACTORS           	-	B_C_48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:48	Replicate=B; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T48
SUBJECT_SAMPLE_FACTORS           	-	B_C_6	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:6	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_1C_T6; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_1C_T6; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_1C_T6
SUBJECT_SAMPLE_FACTORS           	-	B_LV_0	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:0	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_3LV_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_3LV_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_3LV_T0
SUBJECT_SAMPLE_FACTORS           	-	B_LV_12	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:12	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_3LV_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_3LV_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_3LV_T12
SUBJECT_SAMPLE_FACTORS           	-	B_LV_24	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:24	Replicate=B; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_3LV_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_3LV_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_3LV_T24
SUBJECT_SAMPLE_FACTORS           	-	B_LV_36	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:36	Replicate=B; Volume_mL=300; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_3LV_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_3LV_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_3LV_T36
SUBJECT_SAMPLE_FACTORS           	-	B_LV_48	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:48	Replicate=B; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_3LV_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_3LV_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_3LV_T48
SUBJECT_SAMPLE_FACTORS           	-	B_HV_0	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:0	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_6HV_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_6HV_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_6HV_T0
SUBJECT_SAMPLE_FACTORS           	-	B_HV_12	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:12	Replicate=B; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_6HV_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_6HV_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_6HV_T12
SUBJECT_SAMPLE_FACTORS           	-	B_HV_24	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:24	Replicate=B; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_6HV_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_6HV_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_6HV_T24
SUBJECT_SAMPLE_FACTORS           	-	B_HV_36	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:36	Replicate=B; Volume_mL=270; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_6HV_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_6HV_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_6HV_T36
SUBJECT_SAMPLE_FACTORS           	-	B_HV_48	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:48	Replicate=B; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_B_6HV_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_B_6HV_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_B_6HV_T48
SUBJECT_SAMPLE_FACTORS           	-	C_C_0	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:0	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T0
SUBJECT_SAMPLE_FACTORS           	-	C_C_12	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:12	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T12
SUBJECT_SAMPLE_FACTORS           	-	C_C_18	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:18	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T18; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T18; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T18
SUBJECT_SAMPLE_FACTORS           	-	C_C_24	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:24	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T24
SUBJECT_SAMPLE_FACTORS           	-	C_C_30	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:30	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T30; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T30; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T30
SUBJECT_SAMPLE_FACTORS           	-	C_C_36	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:36	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T36
SUBJECT_SAMPLE_FACTORS           	-	C_C_42	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:42	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T42; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T42; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T42
SUBJECT_SAMPLE_FACTORS           	-	C_C_48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:48	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T48
SUBJECT_SAMPLE_FACTORS           	-	C_C_6	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:6	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_1C_T6; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_1C_T6; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_1C_T6
SUBJECT_SAMPLE_FACTORS           	-	C_LV_0	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:0	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_3LV_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_3LV_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_3LV_T0
SUBJECT_SAMPLE_FACTORS           	-	C_LV_12	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:12	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_3LV_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_3LV_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_3LV_T12
SUBJECT_SAMPLE_FACTORS           	-	C_LV_24	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:24	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_3LV_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_3LV_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_3LV_T24
SUBJECT_SAMPLE_FACTORS           	-	C_LV_36	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:36	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_3LV_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_3LV_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_3LV_T36
SUBJECT_SAMPLE_FACTORS           	-	C_LV_48	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:48	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_3LV_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_3LV_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_3LV_T48
SUBJECT_SAMPLE_FACTORS           	-	C_HV_0	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:0	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_6HV_T0; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_6HV_T0; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_6HV_T0
SUBJECT_SAMPLE_FACTORS           	-	C_HV_12	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:12	Replicate=C; Volume_mL=50; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_6HV_T12; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_6HV_T12; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_6HV_T12
SUBJECT_SAMPLE_FACTORS           	-	C_HV_24	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:24	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_6HV_T24; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_6HV_T24; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_6HV_T24
SUBJECT_SAMPLE_FACTORS           	-	C_HV_36	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:36	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_6HV_T36; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_6HV_T36; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_6HV_T36
SUBJECT_SAMPLE_FACTORS           	-	C_HV_48	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:48	Replicate=C; Volume_mL=100; RAW_FILE_NAME(HILIC_SampID)=200929_Smp_C_6HV_T48; RAW_FILE_NAME(RP_SampID)=201006_Smp_C_6HV_T48; RAW_FILE_NAME(Vitamin_SampID)=230511_Smp_C_6HV_T48
#COLLECTION
CO:COLLECTION_SUMMARY            	Particulate metabolites were sampled using gentle vacuum filtration onto 47 mm
CO:COLLECTION_SUMMARY            	0.2-mm polytetrafluoroethylene (PTFE) omnipore filters (Omnipore Membrane
CO:COLLECTION_SUMMARY            	Filters, Merck Millipore Ltd). Glass and polysulfone filtration rigs were used.
CO:COLLECTION_SUMMARY            	Glass rigs were combusted at 450 ˚C for 4 hours before and between experiments.
CO:COLLECTION_SUMMARY            	The polysulfone filtration setups were soaked in 10% HCl for 24 hours and triple
CO:COLLECTION_SUMMARY            	rinsed with MiliQ water before and between experiments. In between sampling
CO:COLLECTION_SUMMARY            	different treatments, timepoints, and biological replicates, the filtration
CO:COLLECTION_SUMMARY            	setups were triple rinsed with MiliQ water, rinsed with 10% HCl, and then triple
CO:COLLECTION_SUMMARY            	rinsed again with MiliQ water. After filtration, samples were wrapped in
CO:COLLECTION_SUMMARY            	combusted foil and flash frozen in liquid nitrogen before storage at -80˚C
CO:COLLECTION_SUMMARY            	until analysis. Sample volumes ranged from 50–300 mL to account for variations
CO:COLLECTION_SUMMARY            	in biomass throughout the experiment and filtration times ranged from 5–15
CO:COLLECTION_SUMMARY            	minutes.
CO:SAMPLE_TYPE                   	Bacterial cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Three biological replicates (Replicates A, B, and C) of Prochlorococcus MED4 and
TR:TREATMENT_SUMMARY             	associated heterotrophic bacteria were inoculated with 3 different levels of the
TR:TREATMENT_SUMMARY             	virus P-SSP7 at the beginning of the experiment. The treatments were as follows:
TR:TREATMENT_SUMMARY             	Control (C), no virus added; Low Virus (LV), viruses added in a 1:0.001
TR:TREATMENT_SUMMARY             	host:virus ratio; and High Virus (HV), viruses add in a 1:0.7 host:virus ratio.
TR:TREATMENT_SUMMARY             	The experiment was run for 48 hours with samples collected at timepoints
TR:TREATMENT_SUMMARY             	(timepoint_h) of 0, 12, 24, 36, and 48 hours for the LV and HV treatments and 0,
TR:TREATMENT_SUMMARY             	6, 12, 18, 24, 30, 36, 42, 48 hours for the C treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Each sample was extracted using a modified Bligh-Dyer extraction. Briefly,
SP:SAMPLEPREP_SUMMARY            	filters were cut up and put into 15 mL teflon centrifuge tubes containing a
SP:SAMPLEPREP_SUMMARY            	mixture of 100 µm and 400 µm silica beads. Heavy isotope-labeled internal
SP:SAMPLEPREP_SUMMARY            	standards were added along with ~2 mL of cold aqueous solvent (50:50
SP:SAMPLEPREP_SUMMARY            	methanol:water) and ~3 mL of cold organic solvent (dichloromethane). The samples
SP:SAMPLEPREP_SUMMARY            	were shaken on a FastPrep-24 Homogenizer for 30 seconds and chilled in a -20 °C
SP:SAMPLEPREP_SUMMARY            	freezer repeatedly for three cycles of bead-beating and a total of 30 minutes of
SP:SAMPLEPREP_SUMMARY            	chilling. The organic and aqueous layers were separated by spinning samples in a
SP:SAMPLEPREP_SUMMARY            	centrifuge at 4,300 rpm for 2 minutes at 4 °C. The aqueous layer was removed to
SP:SAMPLEPREP_SUMMARY            	a new glass centrifuge tube. The remaining organic fraction was rinsed three
SP:SAMPLEPREP_SUMMARY            	more times with additions of 1 to 2 mL of 50:50 methanol:water. All aqueous
SP:SAMPLEPREP_SUMMARY            	rinses were combined for each sample and dried down under N2 gas. The remaining
SP:SAMPLEPREP_SUMMARY            	organic layer was transferred into a clean glass centrifuge tube and the
SP:SAMPLEPREP_SUMMARY            	remaining bead beating tube was rinsed two more times with cold organic solvent.
SP:SAMPLEPREP_SUMMARY            	The combined organic rinses were centrifuged, transferred to a new tube, and
SP:SAMPLEPREP_SUMMARY            	dried under N2 gas. Dried aqueous fractions were re-dissolved in 380 µL of
SP:SAMPLEPREP_SUMMARY            	water. Dried organic fractions were re-dissolved in 380 µL of 1:1
SP:SAMPLEPREP_SUMMARY            	water:acetonitrile. 20 µL of isotope-labeled injection standards in water were
SP:SAMPLEPREP_SUMMARY            	added to both fractions. Blank filters were extracted alongside samples as
SP:SAMPLEPREP_SUMMARY            	methodological blanks.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS CN (100 x 2.1mm,1.8um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	The column was held at 5% B for 2 minutes, ramped to 100% B over 16 minutes,
CH:FLOW_GRADIENT                 	held at 100% B for 2 minutes, and equilibrated at 5% B for 5 minutes (25 minutes
CH:FLOW_GRADIENT                 	total)
CH:FLOW_RATE                     	0.4 mL/min
CH:COLUMN_TEMPERATURE            	35 C
#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: A full scan method was used with a scan range of 90 to
MS:MS_COMMENTS                   	900 m/z and a resolution of 120,000. A DDA method was used with a scan range of
MS:MS_COMMENTS                   	90 to 900 m/z. Data processing: Data was processed as in Boysen and Heal et al.
MS:MS_COMMENTS                   	2018. Analytical Chemistry (DOI: 10.1021/acs.analchem.7b04400).
MS:MS_COMMENTS                   	Software/procedures used for feature assignments: Peaks were integrated using
MS:MS_COMMENTS                   	Skyline. Data was processed using quality control and best-matched internal
MS:MS_COMMENTS                   	standard normalization. MS parameters were as follows: capillary temperature was
MS:MS_COMMENTS                   	320C, the H-ESI spray voltage was 3.8 kV, and the auxiliary gas heater
MS:MS_COMMENTS                   	temperature was 90C. The S-lens RF level was 65. Sheath gas, auxiliary gas, and
MS:MS_COMMENTS                   	sweep gas flow rates were maintained at 40, 10, and 1, respectively.
MS:MS_RESULTS_FILE               	ST004081_AN006755_Results.txt	UNITS:Peak Area/mL	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/L
MS_METABOLITE_DATA_START
Samples	A_C_0	A_C_12	A_C_18	A_C_24	A_C_30	A_C_36	A_C_42	A_C_48	A_C_6	A_LV_0	A_LV_12	A_LV_24	A_LV_36	A_LV_48	A_HV_0	A_HV_12	A_HV_24	A_HV_36	A_HV_48	B_C_0	B_C_12	B_C_18	B_C_24	B_C_30	B_C_36	B_C_42	B_C_48	B_C_6	B_LV_0	B_LV_12	B_LV_24	B_LV_36	B_LV_48	B_HV_0	B_HV_12	B_HV_24	B_HV_36	B_HV_48	C_C_0	C_C_12	C_C_18	C_C_24	C_C_30	C_C_36	C_C_42	C_C_48	C_C_6	C_LV_0	C_LV_12	C_LV_24	C_LV_36	C_LV_48	C_HV_0	C_HV_12	C_HV_24	C_HV_36	C_HV_48
Factors	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:18	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:30	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:42	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:6	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:18	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:30	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:42	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:6	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:18	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:30	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:42	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:C | Timepoint_h:6	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:LV | Timepoint_h:48	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:0	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:12	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:24	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:36	Sample source:Marine Microbe Culture | Treatment:HV | Timepoint_h:48
Methylthioadenosine	0.02702567490886748	0.04058568213261489	0.03847229870780137	0.08898823939842045	0.03890090240442372	0.0107775749013713	0.07458090313419441	0.1502156538278141	0.0201871630070887	0.02352464955976006	0.0206561943068052	0.06312605160699265	0.0505275373858115	0.00915789326396645	0.02472635498288859	0.01227528808547143	0.00707357352743258	7.2334597881201e-4	0.01014464928609605	0.02729040968415413	0.03384194147125528	0.02731359460979795	0.08945714372702171	0.06301657711142805	0.05549670011390792	0.06965632842940168	0.1444935608510535	0.01800554530494229	0.02946359650424825	0.02784705105338996	0.09805533561787493	0.00356276293771024	0.01474308598426944	0.00544231212431735	0.01953773114683154	0.01088835719942291	0.00345183673906136	0.01756904400495166	0.05230879823210715	0.04784644917525377	0.06184630973643428	0.09261522009385131	0.04693192702058728	0.1400915611652763	0.07621263433043605	0.1549730329680517	0.04004635962349855	0.0474154584216648	0.04839547227757486	0.06720459237668225	0.05257202205112238	0.02983569805458641	0.04876450112692408	0.02789997261422424	0.01571483402057704	0.00828833158120834	0.01460805220320596
Phenylalanine	0.3294708939371535	0.547806897675574	0.4957125417348717	0.7284352580869378	0.8614249197925765	1.122624449971915	0.9191149522627772	1.913683361128424	0.5846782129341095	0.23375555643557985	0.4507551599191229	0.6745737204695159	1.3835074054535843	4.1722427346125555	0.2069743063834494	0.5887533351725126	0.6173669195369006	2.197523121247602	1.8829411536944003	0.4908253440671512	0.6920969940376488	0.6675332887524726	0.7084823627744586	0.5841334868547455	2.463462661787953	1.148795911476867	1.8422893060534715	0.8234483153279142	0.292422449810694	0.42779645972026015	0.982028325726812	2.5902460755617014	2.580536974831052	NA	0.4640724980390016	0.9560397782630442	2.817358014268765	1.713540429456287	0.5436482568368436	0.8496883942741589	0.8878403673252803	0.9364841464451626	0.7015514023611419	1.7357772860195553	2.0079923137638036	2.4269061606771167	0.7114486721569	0.5507139760863154	0.8086598577478307	0.96854063809916	2.6875422153448865	60.069363936352445	0.629310504324162	1.2369597412648825	1.6129817751192734	2.265662922098516	0.948460736084626
Tryptophan	0.2177681162747101	0.260968053641947	0.34458352594126723	0.4288389286353691	0.4823188449223426	0.7490561796315925	0.455583099532837	0.8169607652157928	0.3152583641473782	0.16521257659706504	0.22007445468596495	0.4032725351994724	0.6802457335783539	0.7399932116338912	0.1327753676002393	0.21707095972529317	0.12643825939622588	0.5741698603649037	0.4520082221678533	0.2623037454361838	0.3665090450516312	0.378995864743756	0.4608365707984875	0.44606594049467	0.8987351507224193	0.652118629006407	0.8421381587992044	0.4569446301218113	0.20102492218479512	0.2738308801462489	0.4851708473248875	0.7937087720016812	0.6670992515903955	NA	0.21280539804829016	0.18150273578718465	0.7942267936612539	0.5164700918965502	0.2601615069528962	0.3427300282488641	0.4252662478746608	0.4888793687159312	0.4698066182783989	0.7975189852057332	0.9411271298119724	1.0489855200769789	0.2886661138083636	0.21670704435636143	0.3700744599556265	0.4563662484519497	1.0716235797147369	39.67544972461597	0.277617583387209	0.4690598566201336	0.34344956472068466	0.8255186136080145	0.392266388007033
Kynurenine	0.00349422375387821	0.00483861373829967	0.00217287225666995	0.0055953327289946	0.0047912031644551404	0.00505552739463567	0.00333035307073488	0.00851109157857035	8.713535172074411e-4	0.00115397045992295	0.00513932469775064	0.00714661434172795	0.01050232551503848	0.01955306127558815	7.623399483609187e-4	0.00608281497780302	0.00427942303566588	0.01057925991495122	0.02202151564120285	0.00112050471137789	0.01020911414753896	0.0031475691801841	0.00457890772566235	0.00254279205695398	0.01229108339228651	0.00279283644479951	0.00936001759903712	0.00390246704132573	0.00177985430917728	0.00575383114825223	0.00660130883520616	0.01004161115747434	0.01424379566492705	NA	0.00277784887242793	0.00752419995362966	0.01667898690941214	0.01607757961233017	0.00503692861267745	0.00546884671710585	0.00395937288973963	0.00878303256670913	0.00406584205002162	0.01552354582072601	0.00722362923797177	0.0159849103451047	0.00639106964623681	0.00598021879970016	0.01063984628580651	0.00669011287904801	0.02060736233398253	0.5293776632624422	0.00582334569477695	0.00931658746966263	0.01830284535076098	0.01728366044655542	0.0151249013728997
Desthiobiotin	0.00147154631933492	0.00284255264719982	0.00213837101951718	0.00244730406733735	0.00265683129985449	0.00574433843234326	0.00173765240251598	0.00353730643549432	0.00222454477953861	0.00121815246069226	0.0013878063123385	0.00247941543006538	0.0025672038158801	2.970123837316547e-4	0.00197379733195227	0.00128726632086848	2.731710555546269e-4	3.0909844851118864e-4	2.894512092850254e-5	0.00182309367376289	0.00196706316096074	0.00233009404907952	0.00367366749090525	0.004591263267344	0.00438438638399487	0.00247382724957592	0.00716753261633667	0.00146684421397592	0.00152747538156983	0.00190787334224572	0.00279058138721432	0.0014425657554012	5.015303381779027e-4	1.163475717975074e-4	7.219031302919262e-4	8.782776693162773e-5	2.9715240548066637e-4	2.4562002616472156e-5	0.00229769914230975	0.00444034695112331	0.00243027961049736	0.00375121678632349	0.00511487459777307	0.00406211101376575	0.00127972877509199	0.00353139926795789	0.00159087110357079	0.00153213022958854	0.0045677999978893	0.00375991213693711	0.00213581912314144	NA	0.00184024808828868	0.00174131484638856	8.629190337215615e-5	NA	NA
Agmatine	0.00891273410976059	0.01130070350402035	0.01519295379831874	0.06092182291439847	0.01845072123683874	0.08466853712167983	0.06212119929934211	0.02460195164829317	NA	0.001780810515707	NA	0.10255451713691874	0.04695130486641893	0.04918877915534606	0.02276909763750251	0.01108686368225433	0.00300408395765569	0.00399910928215526	NA	0.00739739568047678	NA	NA	0.11127145987140852	0.02014773213008446	0.1467901171899354	0.01335639871368983	0.20757404083465655	0.00256406740132946	0.00261707043407488	0.00948078040552878	0.07173795989922466	0.07103676632981842	0.01347739184361214	NA	0.0068435139882871	0.0031970424122108	0.00185767845163811	NA	0.0664212074076234	0.04580211382426154	0.01388222535234011	0.11702036984896344	0.03064946060773715	0.02030989399492368	0.03083104168715984	0.2602993559654017	NA	0.03405444853893452	0.02019881608750634	0.11790245911374823	0.05859293362474202	0.06498605891150185	0.01396593359026219	0.03534781392246208	NA	NA	NA
Pantothenic acid	0.00190156355629985	0.00605397963935243	0.00548791744131555	0.00257872581110654	0.00641483623280917	0.04037165423205454	0.01096835523336607	0.0047596106956978	0.00323318593880316	0.00467829468526749	0.0031106257758155	0.00622519325263679	0.02947322401737586	0.04814219375063391	0.00373436511375831	0.00336623185653677	0.02345798115289076	0.4681077897152005	0.1569112926905194	0.0018977441551013	0.00277830112336013	0.0029648448944025	0.0103384152003773	0.00758362041933307	0.01554865509917433	0.01143693774126332	0.02852649301724376	0.00339867029919407	0.00298284409935258	0.00659213208789164	0.01456541500575254	0.1670300808185489	0.1222220938758942	0.00169976734941776	0.00107044015615245	0.04580204912387908	0.4441102716734162	0.12125818737571784	0.01045415098162894	0.00914425811822433	0.00497595755745405	0.02368130290764084	0.01496328546646383	0.01209651015709871	0.00817180221761172	0.02597748182619222	0.00263060925295872	0.0025177063470935	0.00607755420140607	0.02163792823304498	0.02444025726851105	0.04387427426341783	0.00566918152976309	0.00798050283040582	0.04862939868675307	0.0907447322233663	0.11854666394821028
Pyridoxal	0.00447101858446208	0.00680494287612298	0.01380180554989879	0.02184878991716559	0.00485834280203215	0.05905060769170791	0.03361024166786416	0.04964223447186815	0.00552180312037005	0.00524518402612995	0.00516482772966255	0.0191776178067172	0.0825380776038032	0.03310158587064234	0.00519461729779992	0.00601963863071769	0.01188521978116956	0.08047822366667301	0.05196046909913335	0.00552097857850111	0.01114966795116137	0.01635942434628948	0.01988320107646506	0.01761480250759727	0.0245612231018254	0.04776906614240084	0.0892814600566218	0.00333151203960721	0.00604969994090141	0.01151942609854371	0.0392433446084763	0.152751922538347	0.09529311106105846	0.0050193385788488	0.00761379962265355	0.01965593113639392	0.07393660005075402	0.05109796316990673	0.01158826899906973	0.01348876941912236	0.02769919055548743	0.03055698529582611	0.0155890665178788	0.07732171098976487	0.04358052491955565	0.08933468472482424	0.01369533642905537	0.01069147293961818	0.013791010803055311	0.0260591252348263	0.07319859588882786	0.00755273072274134	0.01250520174000633	0.01809061003734445	0.04557994626492129	0.06654852835400063	0.04082649069043854
Pyridoxine	4.0161032392945466e-4	4.798041452037541e-4	8.492466061538734e-4	0.00155070330343336	8.748221441676724e-4	0.0057319097144507	0.00301910473731038	0.00314715787269602	3.3714280638925693e-4	4.5376436370958686e-4	8.743572985296247e-4	0.00129674534235183	0.00329843860696091	0.00484360010503501	5.781283238733317e-4	4.6864169252753174e-4	6.288407434200184e-4	5.368985057721828e-4	7.088100033465413e-4	3.0741689644718723e-4	8.806157648652803e-4	9.894652994557737e-4	0.00128136231341832	0.00108730250523072	0.00261165224210161	0.0029639967293071	0.00437953133856098	5.353060618728597e-4	3.334564785897734e-4	8.013255067816858e-4	0.00143547752007313	0.00389944971836433	0.00149122207832451	8.411040402974379e-5	5.732975263261061e-4	8.729579261746964e-4	9.648478998491046e-4	5.312353199319233e-4	0.00111115405492213	0.00200190976836111	0.00172990434348777	0.00184735772220114	0.00176759460223484	0.00683432427734696	0.00536437609961075	0.00633920142453634	7.857184527613845e-4	6.944488739155419e-4	0.00142668975175667	0.00175521073625219	0.00393753176228307	NA	6.726163482113337e-4	6.429135497750266e-4	8.356104726207442e-4	9.132656701448664e-4	5.417432659278757e-4
S-Adenosylhomocysteine	0.04110235118597932	0.03610471018488436	0.02774034454810526	0.1045754470039104	0.11428329463573676	0.44211055313941794	0.07548092759666991	0.24016096363881256	0.03476199196584337	0.01535648038227435	0.01706275598030484	0.09222569816636	0.49649445989060975	0.1286921835862192	0.03054238412314608	0.02638846101698891	0.03222141837695255	0.0873549288463083	0.02312815583817983	0.04143943099675108	0.03907172537728173	0.0311579875842081	0.12584533581880994	0.1370372002308392	0.33411075884334956	0.107834479222709	0.34710513463020065	0.03969089312637308	0.02485989063641966	0.06006130839787638	0.11319847811481644	0.39161910350823326	0.14639574763579333	0.0052766738353894	0.04936335246990846	0.05099095913929206	0.05818002437174014	0.02658449685860088	0.07030252627408859	0.0783506886442676	0.1295868198815757	0.2198109157274767	0.18179090991084312	0.2892463016424349	0.11679459014438684	0.4083212723495731	0.05412625964507323	0.04393137751324205	0.10236278791371596	0.1917640424088509	0.5373653020826855	2.3580329055337996	0.05967280100268173	0.1927373476328543	0.06551568745072704	0.02976791525277772	0.01459754162403369
S-Adenosylmethionine	0.33588499512209213	0.7109384816844138	0.5969137111595559	0.9989989635856094	0.6832948756681071	2.913267226957227	1.4281752791812958	1.7411940460825888	0.2901512327014134	0.3569578858454821	0.33772144034716217	0.8768777187716887	2.5374209699893324	0.45102102227368385	0.35277135707577106	0.3250248416574421	0.1900023282286502	0.387484844271328	0.25445509782939835	0.38938154249393087	0.6612697041579578	0.4040147787413973	1.627541480575449	1.2257752594936495	3.1135301755240015	0.454705031328304	3.4338042401692284	0.18537731127573517	0.4076755373280041	0.5548348254735616	1.3932233855754643	1.8574753517358047	0.530891792791777	0.03117112196115849	0.43048973259471623	0.22379747172307604	0.3443437726892564	0.4585321472521643	0.5559856778252347	0.6320550082914732	1.043467682080141	1.596966532434731	1.0228935872215377	2.1558124557445253	1.5147526893387966	3.0153271617674093	0.3906267095265479	0.4698585584739447	0.901055637072711	1.1844844329309503	1.1343485802060198	2.1758377785006084	0.6503298762153186	0.6044205094945697	0.3284801620238001	0.19062635260140037	0.23526202746782668
Riboflavin	NA	6.623210680797442e-4	0.00296001798983851	0.00515182079612843	0.00291287699661662	0.08984285534166833	0.00268913461905601	0.01462151552554595	0.00109806633017995	NA	NA	0.01046157841185185	0.09577591273360957	0.05946675118594118	3.178026020203545e-4	0.00207490823146876	0.01107507157770411	0.13423141400747804	0.0680292219640424	2.0025041330429795e-4	0.00128454058776959	0.00619714407888917	0.00612536152904749	0.00625657931925644	0.02786084353151213	0.02477042947510114	0.02314356623060188	0.00225818994487609	2.03080987955278e-4	0.00159564059581113	0.00924824183496194	0.1827844007499226	0.17576613199053573	NA	0.00171203904997295	0.0152120468705917	0.11374385829882168	0.00512347698030334	0.00226113813681225	0.00600969556945503	0.00470214847176793	0.00853209825830585	0.00453327738817113	0.05097542390383989	0.01102685154799604	0.03463686078655561	0.00692978610535664	0.00333833163777395	9.876019261822525e-4	0.01169069204725911	0.10305119097435804	0.00735001960453288	0.00129062794666597	0.00352499030030938	0.03558515068014935	0.05539109459840203	0.04785441851021856
Xanthine	NA	NA	0.09221004590077016	0.0580548741614615	0.41495584149741377	0.15822025613383212	0.16257008460377373	0.2102666228145483	0.12062353094416194	0.06032950663963014	NA	0.11702859883674369	0.33782844713981486	2.0798759580724244	NA	0.09538058491557697	0.3697076589771454	1.7792652348855882	1.494444015310004	NA	0.15129094792564834	0.0945328258294202	NA	0.1366267456768442	0.31791831281320204	NA	0.17434137738190128	0.4073399442555181	NA	NA	0.06169211466704685	0.921470121935166	0.6963063291515527	NA	NA	0.0987986805065142	0.8558948866824848	2.039252140622576	NA	NA	NA	NA	NA	0.18414951785277536	0.5173317271713977	0.23602729430631536	0.21056329869392115	NA	NA	NA	0.4812956121984872	0.04771331994152194	0.10066227968938248	0.17689555127586065	0.0832383179311057	NA	0.1861229827366997
Nicotinic acid	NA	NA	NA	0.09248123758614075	NA	0.2174560684219121	0.10175557240505656	0.14096735302271332	NA	0.1000026170046581	NA	0.07651640973011238	0.19525299488660552	0.1314958626491541	0.09130398440388676	NA	0.7476436788839955	0.29267784009333003	0.5028007589639485	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.098990552040211	0.32126732924646645	0.21914263937024844	NA	NA	0.19330426187594263	0.02203353896989691	0.3250394131939381	NA	NA	NA	0.12313225358784367	NA	0.19355796769952183	NA	0.2851852944846136	0.5829757184807651	NA	NA	NA	NA	0.12651499213544673	NA	NA	NA	0.31232775027820914	NA
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz	RT_minute	PubChem_Code	KEGG_Code
Methylthioadenosine	298.097387	2.1	NA	cpd:C00170
Phenylalanine	166.086804	1.15	NA	cpd:C00079
Tryptophan	205.097703	2.07	NA	cpd:C00078
Kynurenine	209.092618	1.27	161166	cpd:C00328
Desthiobiotin	215.139568	4.5	643	cpd:C01909
Agmatine	131.129671	0.62	199	cpd:C00179
Pantothenic acid	220.118498	1.17	6613	cpd:C00864
Pyridoxal	168.066069	0.86	1050	cpd:C00250
Pyridoxine	170.081719	0.88	1054	cpd:C00314
S-Adenosylhomocysteine	385.129416	0.96	NA	cpd:C00021
S-Adenosylmethionine	399.145066	0.71	34755	cpd:C00019
Riboflavin	377.146111	4.39	493570	cpd:C00255
Xanthine	153.041251	1.11	1188	cpd:C00385
Nicotinic acid	124.039854	0.88	938	cpd:C00253
METABOLITES_END
#END