#METABOLOMICS WORKBENCH jssacks_20250703_133942 DATATRACK_ID:6131 STUDY_ID:ST004081 ANALYSIS_ID:AN006756 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           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
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                     	60% water/40% acetonitrile; 10 mM ammonium carbonate
CH:FLOW_GRADIENT                 	The column was held at 100% A for 2 minutes, ramped to 100% B over 18 minutes,
CH:FLOW_GRADIENT                 	held at 100% B for 5 minutes, and equilibrated at 100% A for 25 minutes (50
CH:FLOW_GRADIENT                 	minutes total).
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	30 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: Polarity switching was used with a scan range of 60 to
MS:MS_COMMENTS                   	900 m/z and a resolution of 60,000. A DDA method was used with a scan range of
MS:MS_COMMENTS                   	60 to 900 m/z. Data processing Comments: Data was processed as in Boysen and
MS:MS_COMMENTS                   	Heal et al. 2018 (DOI: 10.1021/acs.analchem.7b04400). Analytical Chemistry.
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 3.5 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 16, 3, and 1, respectively.
#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
Ectoine	8.11718364460117	14.814450161730774	14.44819565865137	17.680133458338585	14.442362260548174	21.300464430256618	17.151795422592624	21.78496575565236	12.73357888451219	8.453446761954304	8.868015712679084	18.934049266393767	31.191690215905417	42.53572135499376	8.752004618942095	20.56308271713941	36.86974829512352	55.5718724615583	77.83161721243441	11.645512654197862	17.572543518392674	17.37666232810553	22.047735491228934	19.88383198388645	28.8217418812175	22.97546780094746	30.52980185342679	16.765632208004956	12.081641652852756	24.873004582123205	26.840929132729883	36.464131594054145	71.75357486588342	11.324096288633733	18.356675246243334	39.25921325712458	48.02067983517575	80.68292680428866	8.690948453355352	13.590842971159732	15.483843796477997	15.213998214179874	15.510400626494931	19.215292787164472	17.07359041087116	18.881509984245753	13.032527298094353	7.286293585079584	13.018007962068296	13.319680597006265	20.282994062543462	73.46165249036818	9.861416523879845	17.443039636340526	25.075770159836605	22.343256987105576	20.73972428505128
Glutamine	10.01106407275534	26.452387635147467	59.406810988200945	19.717131446811457	20.794318119316717	24.69655308513801	87.79963511871625	42.14577201727272	8.44079421942067	12.116287127240597	6.827869883335495	18.078514584302955	29.697646381439693	42.25594142625144	11.045044789884114	10.047429446368962	14.91007812154568	11.882493705151646	8.993812517634112	12.245329893304657	12.616598688075968	51.5578411595924	27.97165423765052	24.06977999504441	53.148810982019114	106.36292879666716	99.42842837583228	7.956950556869118	8.14372389723706	10.734367723864732	30.733507401169327	26.72805440999276	38.846116674367074	14.415812285794912	10.297664014491271	20.695910080907897	20.09731500191262	9.472275076276402	15.76618719449682	23.43526567670372	50.13503466413088	36.14837881565575	33.27421429425178	34.824457648655034	99.21949739777308	43.46606742043537	11.971477836416302	13.992490305666704	28.522592397615263	36.72470966287584	41.00163747617524	126.2025646008253	23.907762149187803	27.63152097694439	38.29827464019253	13.98039155626838	8.733337471435892
5-Hydroxyectoine	0.00829167533585108	0.0314935222189819	0.01344878464992116	0.01315328676252755	0.01151118754730583	0.0118124194834723	0.01301964753361695	0.00967140253043738	0.01294620278614599	0.0085479683867469	0.00876791190002208	0.01180825851806774	0.01296776523971156	0.00997100942182164	NA	NA	0.00359398250882104	0.00238556111139481	0.00314854760928508	0.0037554585772632	0.00426591285851375	0.01665444222455698	0.00316769166081009	NA	0.00287175014910984	NA	0.00303324931396424	0.00446671527331705	0.00724971681717471	0.00960813183548122	0.00742241371043835	0.00610241359077448	0.00501407043944674	0.00474582966366612	0.0076794628961614	0.00511142389414293	0.0038393197438891	0.00453789493703074	NA	0.00464555399108809	0.00423678959453954	0.00570992485489998	0.00959205356259786	0.00408665358251789	0.00401167631101308	0.00364017915914888	0.00349451158238462	NA	0.00995980153596684	0.00553640734713175	0.00440719330426132	1.6541337480898062	NA	0.00432368980940537	0.00451286309635396	0.00521453952851628	0.00309235257429798
Arsenobetaine	0.0044753032443165	0.00632850385278774	0.00751023719594743	0.00805000002618605	0.00701628003551894	0.00687968682657308	0.00758333091760772	0.00780131682727977	0.00672714394109873	0.00985759251576343	0.00698342308506695	0.01221124775989473	0.01292124791470853	0.01269228398235727	0.0051826337988087	0.00450419778466027	0.00589964651399104	0.00678305218028811	0.0060715953544765	0.01010026134914842	0.01040564027218042	0.0104001448460135	0.01149096869699707	0.00994230794542095	0.01136993329229499	0.01064446993520234	0.0117347266053177	0.01007108410828014	0.00900075688805852	0.00937724810372754	0.00917819385175248	0.0090039940147078	0.00652126373490321	0.00863882495835769	0.00827333809327599	0.01049759983470333	0.00677995046149895	0.01103891808760702	0.00483283151065675	0.00680224508510458	0.00691815658651723	0.00724917734126552	0.00718723757812015	0.00701583936176329	0.00654946396492669	0.00721659100871051	0.00681215737255809	0.0022296367945626	0.00505032906225511	0.00471385472482115	0.0049795652029922	0.03892113818316442	0.00349796662115483	0.00625560954359164	0.00568071572970782	0.00711612053952847	0.00591645204996101
Tyrosine	0.7602830159200822	1.2321380853889925	1.0370749151203271	0.9868562040174328	1.2868147624844335	2.139136908566921	1.3062148328049397	2.547902766633603	0.9828775062374188	NA	0.910535152333702	0.9942737510236326	1.9879672975397409	2.138105922383781	NA	0.7938182694656805	NA	1.2979213491321038	1.5000704333724295	0.80782541825946	1.2891600245416392	1.0830509000251625	1.3728423880535898	1.2154597708026962	8.540433924182443	1.744798972301802	2.51086772486372	1.3371237766405644	0.7944405230198877	1.0815161744854032	1.4175559877656638	2.415924898550907	1.6107824079516757	NA	0.772627206584098	0.4922084509254917	1.8762403519981872	1.3924511784864717	0.785212309131518	1.24761439572944	1.241118812091506	1.555772741653637	1.5762956146607596	2.310826618117217	2.7097094821351115	3.5954260127193294	0.8953546474716275	0.7512323499771697	1.2793617279959804	1.4436886947305043	2.64291580154299	42.16220506291634	1.1313797237782792	1.4763690670238403	1.2603665523290306	1.4266869101426891	0.8867762877104237
Sarcosine	2.091421619670553	2.859819186247192	1.397975987815835	NA	1.1890676169998815	1.0755877642336091	1.2303291859947452	3.349805467446472	1.9377359169262536	1.3245642684487904	1.2359890072616486	1.4357684581639985	0.5224455064508926	4.9448588088450105	1.056465904157852	1.7111397684139749	1.087837807522018	NA	3.104443988655101	1.2192465986428245	2.827649102240816	NA	0.5436638761219463	1.9778559598821728	2.8713885315195253	2.3485211994615685	3.282817518579708	2.0790026638720205	1.2911863098533192	1.4074481374560504	1.6531724021719891	2.21233192304211	3.018542195416645	NA	2.55734424740548	1.3520609248348985	3.732490308831448	2.506085268362394	1.4599191037408092	2.830180497464264	NA	0.5323868617381002	2.139581406629213	3.1493983069548666	2.824440973029666	3.6245977320772496	NA	1.5313185774486795	NA	2.240035446146076	4.027590194198495	386.67529762983264	1.8074248153765529	4.375010714165548	NA	2.8337942075917084	2.5987389152226985
Alanine	9.568042913257887	15.290323354098188	7.722157217908981	8.948207490439792	13.48580586656496	16.248547066563535	15.226512715834051	20.48587455627339	9.80652159627289	6.285114322445601	12.180543693550687	9.054506574447444	20.170071688606814	30.491986971812075	6.368312423986156	9.275109296286754	5.911120992436643	12.419485875860644	16.17535092028752	6.1926103121419045	15.832069042079151	9.60708576227132	11.986207223362197	12.622991177082705	17.247312340145193	15.058633370375835	22.64916584955694	11.978482914435435	6.127911381369467	14.708181304887455	9.98998619044351	18.75037395090308	22.70979997112929	6.103954541796962	13.582238585422402	7.233441134954526	16.943080563487605	15.569687134507369	8.68734397892645	18.11060275302132	9.869786457931983	16.43516135662582	15.497369271920284	20.393076989515336	16.333144167064717	25.782982481919408	7.391920427286426	8.333286368201373	15.398950168381738	15.242982252620369	26.241886394641497	299.7752870958757	10.455186463494412	24.952036519643546	16.712830772199425	17.31816082795339	13.35125370977118
Cytidine	0.21165197151327855	0.5099379169119335	0.32444393750791983	0.6846932706618073	0.2732583470374604	1.9689549507356776	0.6536848879249566	1.1195805125142926	0.18413736581621945	0.10320373120594382	0.2781896824070891	0.6010288107624946	1.9755810564200107	1.8503610001535176	0.13678034082176035	0.5622852303671027	0.3767086801271706	1.5161131384281945	1.0594676327793895	0.16767031336587895	0.6773395460305371	0.46352891350941294	0.428391591128109	0.4364129927603914	0.6831547548037817	1.0205885346794494	1.3501600961304978	0.1817696934141976	0.14683151535938332	0.7043706585413344	0.6482961124831436	2.5862071707710284	1.793569056477912	0.11430394730310132	0.41715068166953423	0.30530236163951513	1.20666416291972	1.182111124680143	0.33061207092754796	0.7912491328958603	0.8433549218586233	0.5064344137646962	0.18393737640153243	1.9589202064117024	1.069652261847618	1.3066671748112892	0.4551285099872772	0.32511641590253654	0.854992196047033	0.526135788662087	2.6508436588902407	1.7301510085141865	0.34642213081756584	0.876263084503802	0.8218453924482727	0.56164544735136	0.6234168651150543
Deoxyadenosine	0.05215613572439732	0.08032397428348974	0.06478147477601154	0.15460629435645434	0.0506255355116872	0.7289433547913686	0.13821111534256555	0.17858191530229356	0.03871625866945315	0.05603385520426084	0.05793669241350534	0.15014629630885107	2.1525045505519445	0.3061703963475378	0.0435626619905405	0.2861437751067472	0.20459312895856657	1.62283253600178	1.04647475327808	0.03032688335346168	0.200683386665137	0.05529281670489493	0.09277632243503713	0.11470446436376266	0.16606919106554976	0.2202339287238199	0.2266121610108396	0.03595886120907022	0.03525363208932242	0.105303348690578	0.192613023269882	3.070832379521891	1.4175075716547156	0.04174974945588318	0.26101371543206436	0.13838391816815965	1.1070391507105877	0.8016523942845992	0.06705499423281541	0.10532300874213302	0.16530239054284518	0.12020021360958458	0.08846080319742665	0.3975667160693721	0.13885071900960988	0.21076758882347377	0.09355383484382496	0.09152584034209169	0.12877411505997363	0.16326190789611902	2.10901076561277	0.33216489645232933	0.13266056119537434	0.4251491665627749	0.4934256167282358	0.7079177822575341	0.8510788171110074
2-O-alpha-D-Glucosylglycerol	2.8756572002555885	9.53753545004444	10.173542237656084	56.90167321217793	9.53360812959947	74.9273964957237	13.730691426859972	21.294485809529505	NA	NA	6.429515630125779	66.8960128760705	203.27680202534145	92.67760500122036	NA	35.3433365568069	106.5636347307049	21.216776085288007	3.5409629423093434	NA	20.408160863099724	16.23931097559911	54.229293736117064	35.02529356441497	280.4637833443543	29.72277191293061	49.61923644274479	NA	NA	14.729868211494608	56.86616261387293	335.08923502930605	23.53033836011822	NA	27.704579740858176	46.11247641991841	2.3847525487799848	3.644809013773352	1.3234598972357805	13.456549312930145	12.765090860931116	8.225811161007835	2.48234349640904	35.13042060460621	4.657715851722486	10.072008110701947	2.207569311959811	NA	13.703666004951955	9.975890850091448	112.73043176481572	NA	NA	65.19917362429244	42.383086948501685	1.247428895200301	NA
Adenosine	2.9047617797245087	3.409685951427362	3.225493458205032	4.266899800622685	3.046135200151048	8.462936457545629	6.3147789093024675	8.406189009427175	2.3493475545941194	1.5810850304087245	1.9794380811599896	3.371707976278862	7.229956729272785	1.5156519290771422	2.479566650909302	2.4676373750088665	1.1994611783315114	4.713343367024491	3.0846405695148116	2.521048048642474	3.4773014481465876	3.0821993061713853	2.8787148596376526	5.258272317379738	5.666475270549942	7.601215654122291	7.817019775358697	2.304799137104037	2.3030138759146337	2.8182457451596648	3.9070037006337337	4.7970479879926575	5.53038434919423	2.2450091538757766	2.736848611556465	1.2439053878079749	3.7247302822334714	3.4777833466681014	3.105971187404832	4.275511957533525	5.788077041914582	4.27967061977456	2.759238847028864	8.654307781520755	8.362481626856761	7.47108017838389	3.2726183552903563	3.2671189679960615	4.9270651918717	3.77446813642558	5.401003746139846	8.222064632662528	3.837744767289979	4.365617831084579	3.00103193852992	3.204024065740778	2.582504597590968
Guanosine	0.4377449627513197	0.6618664470248324	0.5454160975221817	0.8202710862225389	0.4673165805566284	2.045860632530669	0.947936474831676	1.850657395879159	0.39544151842001907	0.247553060271527	0.3682374039071043	0.8343398811371814	2.0397349985355206	1.9268570514634495	0.24612212342712816	0.619784887994757	0.4708029330085945	1.9310188506100536	1.4087479952249595	0.3279818183820906	0.6942993966958041	0.8856642128180297	0.47224537850068543	0.7147298533409515	2.1753426915865575	1.2471176204315684	1.9401346155948085	0.4148034078603771	0.3114532811332846	0.7364059717296538	0.7535071441852186	2.204137194580914	2.4944692911750623	0.18819991567833996	0.4887903734317931	0.32658812206254484	2.1395237553487876	1.6082618600026115	0.3588386618140141	1.096902740946102	1.5422388403715903	0.7794665849999989	0.4942297080469402	2.271466063602358	1.6500543395518612	2.028096893540675	0.6443416382122467	0.4786462507075511	1.2290709887200413	0.7846355906868369	2.566441918343132	1.7811386834292997	0.6938645359285255	1.0443186929644186	0.9737941929555846	0.9597946436002652	0.5728282905402954
Glutathione disulfide	3.2843848303760907	9.927240386259164	8.938647055401894	6.395249596582371	11.535781201890003	17.887244630293697	18.029061535939707	20.676269908416877	4.862609219163502	2.2460172400247163	2.2112440999407963	7.776270231015607	14.108342251178623	3.027512607149854	2.580760764562424	2.042875136927015	1.3282198252699555	2.273639241332402	0.4254430311131705	3.4704204750228542	4.1642095534932615	7.6846167611319265	9.36257253407913	12.666788396802566	22.190067572426155	1.8754130939221885	27.632339809432587	4.363081742752176	3.651163032822169	4.849024415762512	10.086374537310304	7.544514852267526	2.793753354994444	3.9582385731672742	1.6490623601270402	1.9906563692610555	1.3144239581475297	0.7979702429344995	5.169410769019462	9.927371731764993	8.326990979898294	15.617780697733526	17.06310165023342	17.5779526615166	21.61318548667541	23.382692932267297	3.642362799421647	4.390746845122345	8.800241532743623	15.750095908786122	9.73224057806515	6.72387861415524	7.510098854968358	5.162957144642492	2.228945346506728	0.47441411251647575	0.12198314423388162
Proline	2.2398656415372065	2.019375995534819	1.4102995484780545	2.2520536161126117	2.5140173394819256	3.620681532271473	1.6394790362125118	3.0182107788587396	1.967650487143264	NA	1.76197173867251	2.5356088398177605	4.731738641119154	16.04368568013027	NA	1.8095077521535787	3.608270299780231	12.543327600709976	4.570181950450224	1.6188162497198952	2.6284528075399867	7.04365492537068	3.3811389467009736	1.832980621289368	4.42509901084707	1.787574693097075	4.648847542841805	2.463109150859919	1.8755752826889784	2.6091738696421776	3.666212095920733	7.461249425389571	13.983159684344294	1.7808291524922384	2.6295065288212	6.72239986592503	10.668469062162217	3.849666819243337	1.8804436165446063	3.0596621388421053	3.0736280149113875	3.5452742974774325	3.788591651383278	3.479768536034344	2.4935565285615455	5.647722647762937	2.2155772750826586	1.8500776650036632	3.439267946913606	3.4471988092344645	5.79946896502466	170.96236897947415	2.179333242480194	4.180444649757297	8.342073854190168	8.888637343385854	3.9283913998388154
Threonine	3.431176533927779	7.831455113472844	3.780662107081698	4.792730605242711	6.395199376991839	17.159040065074716	4.947143903902283	13.63444181699919	4.783189901026808	2.99965592735465	3.864276353729809	5.477284779533589	13.111946720509502	6.836080087552616	3.2199549502802793	3.783503240827653	1.7978451491404646	3.4552525172334274	3.3592354038902297	3.4915811987206395	5.225970392458944	3.52769113598416	7.321783919500959	7.552572273936939	22.19388992405145	6.9621587431941485	13.82283045224191	5.444479767124427	3.2473754654041036	3.736000941272738	7.142738810289792	14.736785534179738	6.032179628161091	3.079655524468553	4.245207112071002	2.120414816584108	3.6772259209110114	3.2844174823708308	4.689895488499946	8.955907130196742	4.926020307509653	10.29625504009873	10.268027229700248	15.855861245056314	9.356902285400633	16.786890417637977	3.774680498481869	3.721512177953353	8.102524702655408	8.410187299367337	11.738824309860094	22.64581641018367	5.1734465961744265	8.650365790186402	4.386995719372551	3.675070584210872	2.0995973507024375
Aspartic acid	28.558154728081036	81.22412320151739	36.98364244996877	36.500978062798985	59.77801044961859	94.13574528325712	46.37335920366868	107.46266568884776	34.26527560345891	25.060681171787618	28.210890958731696	41.43298002840642	103.04906809850762	18.992542695658692	30.881938678462063	27.75944589367326	12.173918662668637	8.12593752590543	5.3758751073801765	30.58762823956533	31.617841312362614	33.20533984677279	61.13532359752635	84.87212269003037	95.8621836379323	43.037631621711654	162.95563660558622	32.23871601076203	30.398599423835172	32.60350127609774	72.77394199917836	59.01366552631889	14.798469838905168	26.007907709020568	26.635438835164024	11.85965121074947	6.759840363090982	6.637703776275757	46.918511724396154	89.79761007834031	54.378642645380495	111.92906486120982	108.73895975466505	106.81067640214738	79.22632698942772	124.86412192941556	31.08482938159669	36.65824413591734	98.66055476294876	100.6422241937489	86.88710723954642	36.29972383882704	64.42306626571602	61.62143301790672	12.079341144066596	5.78518568277582	3.167545798815377
Dimethylsulfoniopropionate	0.02422319366690919	0.13759409823886298	0.04238726675193827	0.0468830781442739	0.04749786944387035	0.0629900421935347	0.06236918410111529	0.08802017758949338	0.02644665999024225	0.02315603156308242	0.02351458696668139	0.04965808746508343	0.11941622783635716	0.31708527696658917	0.0231537267116606	0.02978707320811327	0.16569646811737393	0.2299177354478964	0.2826953359914788	0.02792201922863575	0.0374825747173729	0.04209021114248409	0.0545813136841856	0.05854452954728476	0.08175013396071773	0.08892445822766964	0.10830058909332232	0.03099338475570939	0.0292953768699687	0.03809541086714257	0.06432476310712543	0.2160765887045309	0.2432378215161525	0.02657662181937845	0.03639897663857953	0.1599533982997691	0.1487860187331115	0.2575578792954078	0.03956493644710983	0.05002500391590914	0.06467152402965552	0.07692269153834623	0.09326242703642865	0.10192881144219142	0.1201030576645306	0.11753901377868868	0.04131700502033734	0.04504884559174048	0.07292669115071264	0.09988669718693746	0.16919723541209494	0.0393973181143993	0.04169523908642047	0.0629034168696376	0.16513352802700476	0.19092605528820925	0.20532869033047368
Adenine	0.6137563008489565	0.8472387352213293	0.7406091288521565	1.3025162046938712	0.5491337509403921	2.1631266619749288	1.7096496894744142	1.5457492876876426	0.604807529602018	0.8036536006228431	0.5860301778152224	1.163474256199324	1.8722932497145497	0.5907325433982121	0.5257578452574811	0.7557699661125704	1.0302916420252042	1.0254354988432453	0.8847806725202005	0.5268062520418912	1.2311006902976451	0.8740344149173415	0.8590195768868655	1.2701582895040704	0.8916071316271578	1.4203399062084108	1.5795244710951386	0.5606561545947789	0.7374881383024712	1.1487078068008163	1.289916850780849	3.790496532922104	1.3899619567471004	0.49531935029130414	1.0133453422651395	0.7506436760394904	0.850834611091929	1.7583258209687076	0.6319120248802661	1.1818402940481052	1.234252100232468	0.8234995921313086	1.178332928240254	1.7069941037812633	2.101122546115769	2.027212404439948	0.9711398873510168	0.8473726659813259	1.3719015639664969	1.1207286997618198	1.7369148595168389	0.6173814255003509	0.7003283304917104	1.3814082718155911	1.0202034663919457	0.6350574079300761	1.062407540115373
Creatine	0.0299825977125765	0.07195172367887472	0.01978679042311695	0.03394667489290194	0.03548307351190169	0.02098410699036302	NA	0.01061277954874797	0.05734112329390825	NA	0.06099082029931237	0.02021996592829444	0.00795104326680942	0.0620008115556826	NA	0.03761277635161854	0.02838345169951628	0.01432257042107548	0.01194864066977133	0.03524929491338124	0.13901408526759387	0.0225202298127945	0.01565253534099421	NA	0.01402815539297722	0.0255311970074591	0.01221343125904501	0.09676716797318628	0.0216286884626773	0.04880794511992608	0.01433696065118763	0.011510977649062	NA	0.02077452709169336	0.03264395798223388	0.03882624899546556	0.01485749188378587	0.03480104697574731	NA	0.06866879585349944	NA	0.01293789559528342	0.02402419495991881	NA	NA	0.01677867912779904	NA	0.02161981619527882	0.04097445299069213	0.01962599150093345	0.02507585741900795	0.02555082911114616	0.01998727241074383	0.02218792671414565	0.02111274304071964	0.02406790452552294	0.0160938946179421
Glycine betaine	1.1266814686643234	1.54460012881502	1.1569164878424654	1.1899112715219662	1.2186659350420568	1.1709231197733332	1.578001755367873	1.6061653432430028	1.0490799704331313	1.0823183745600644	0.7996665936391509	1.0449823476893374	1.2094566805067022	1.8349385623811183	0.9653401375169912	0.8821214871455235	1.061754302946896	1.285539731361112	1.7236106445442	0.9450254981080084	1.145882191192776	1.0951122362738333	0.9941462740692136	1.1992080006665748	1.1254518818685824	1.5294030700787282	1.6721329236671378	0.9345145998571012	1.317309080988452	1.2519648245318238	1.271382893027628	1.450977238032392	1.6242070161951203	0.9333026061626176	0.92047734237517	1.111874000977799	1.0875416587041566	2.0116313616703456	1.3281987804524524	1.5301402892901468	1.4391754255596716	1.2851247642557688	1.4298377294172449	1.3611836905464698	1.7546268077452225	1.882207832542358	1.1668056095911756	1.5316618497860026	1.6119455272910346	1.3693140522323235	1.5631586295331306	6.611809709888581	1.395060804366694	1.5376540523810465	1.500832468175	1.9987223532120937	2.2940645165060007
Guanine	0.3973148286300265	2.103831500047113	0.3171189552060285	0.8312972825525624	0.17581210211160814	0.7737080830846108	0.8534021368949077	0.3936991340660767	0.23853261719052213	0.6469979683356814	0.40475103338384993	0.6156630094485167	1.1661108825149435	1.285140975698536	0.25554353175402095	0.3650315110445843	1.0597522617370287	0.7215093900564203	1.406214350372447	0.20905276372402648	0.9912276540189268	0.23843500635056855	0.5385587874464755	0.6503555357412445	0.3588611033841493	0.3672395286126184	0.6134610046245786	0.2113262933207375	0.38574764520834814	0.6653811069473788	0.6834067161767277	2.3516368639766587	1.0395999408762586	0.21590973857729184	0.7357884877551863	0.5300346023848616	0.6614065721998544	1.8588420257447176	0.3820095059990211	0.803501649115831	0.6175377832795235	0.55450908529751	0.9043476675630248	0.6576706531477884	0.8377623722979765	1.2284460347302697	0.4653293265341156	0.5845320281225883	0.8438175368271978	0.712897706851019	1.3521000773044831	0.3796522653575139	0.3054620123602109	0.7284049805487433	0.7042007618489874	0.5435586752553354	1.2080928139412412
Hypotaurine	7.53990546227389	1.5009517357829958	2.62756417770719	10.123443835839714	6.576606657836155	15.815351619350336	10.03525356560104	19.037787459453188	2.944888364185324	8.0425432109889	1.5340212808956464	12.90144672362748	24.48976683522525	97.6031772683546	6.468604582876459	2.5701464350123557	24.19733318624819	124.0976436338632	140.58373886426114	10.46050636696259	8.159491805238416	2.3924933889464786	16.093352532174027	10.315093204163036	20.330616258278994	14.80923173784897	18.25350773736993	6.045430734877502	8.593240548096642	14.18829780518531	15.182750374129736	52.181755460390264	172.36233737694866	7.148140735530875	11.175087075009122	38.60391466916106	136.60549765076996	162.50700534016283	54.76658595833809	43.83888093192694	53.82135753981972	61.284511448369464	51.17219173638146	55.93535446437084	52.17614934092816	89.971626442772	40.44653311979049	34.87155094034999	50.19669120979648	71.1697610019173	99.28674608706054	24.94743997378133	33.708261646748575	67.15816646048027	210.46587857987075	116.4159844542126	96.33021917721746
Glutamic acid	193.15810413236997	406.0560740564195	266.41939207515424	247.1466516213453	294.4389135281081	357.7809917001057	399.461865170371	557.6797543814022	190.46734116575448	174.05893338093122	145.2998815838852	236.55296884406113	301.5081707098851	233.85666023899083	165.6264385692006	127.31206865099334	90.61001603900296	125.3814742751506	116.0393565596294	184.05483067597936	150.18798164857344	238.05714824468265	295.3851708564186	356.5728615114818	330.43959532206173	428.1032123379584	694.71219978676	154.05987947248974	211.5784167786608	158.81430558545088	360.855273512405	233.4493891692235	211.7045760433569	152.98730358938641	110.36639060051016	108.1437143738264	117.9461207648426	116.57192022851984	283.68030535711466	409.9602176219956	300.23854875460404	491.4306950154525	435.0226524233904	534.3805652781379	524.805092642433	582.7030853071246	178.06144748039463	242.7436520607626	404.30766011684983	475.40733112500266	337.4142045340875	37.147917234701595	345.8607777629931	206.5439589536803	159.57789430288665	102.17021557032572	69.03560660159941
Homoserine	0.2655565655051144	0.7910704938076979	0.7961378593524542	0.32334566879132365	0.3855903939705472	0.7212989466709555	1.451506227660791	0.8365293409833405	0.3633358450015349	0.4251163044600965	0.23801325273501123	0.31455322855099516	0.5161831928349951	0.32047561701204974	0.2786862175693912	0.25058455147679143	0.22486047364404713	0.268674170346001	0.19530952998445011	0.27669492046644995	0.4782396848035506	1.0334064578715465	0.3743515338701942	0.847337583805863	0.12147549013543384	1.796362152596933	0.8863038724318117	NA	0.35994694088146956	0.27380548657050807	0.4758995453645092	0.5906901891906577	0.9608961544498176	0.1947397844987939	0.18587772999236896	0.2489366618405275	0.31114665891855586	0.2197721893631708	0.3677192213037164	0.8539113944169122	0.5016434334508063	0.800378847804133	1.0332988450764882	0.8758974199943789	1.485528740328063	1.0322709839497566	0.23403434422918387	0.4332640408919475	0.6927116958382402	1.0012397853840829	0.5354078395115411	0.989031751088032	0.4583311061116402	0.3620178385536174	0.3961756300261077	0.2220392870234777	0.17352533945033516
Methionine	0.03143338320195102	0.08433445281757683	0.08769920664645153	0.2916580479404801	0.2789712532179448	0.8973780247189601	0.33314700829263666	1.0567672719182373	0.02990331046245096	0.02770607817841921	0.03669244353459234	0.2718179524436643	1.1336997388908978	2.217913802675733	0.02765005173379403	0.01080180136036761	0.12294383716403584	1.3085625360633668	1.2015777262513814	0.03006692663801835	0.16471692284232697	0.08496188946618288	0.26563749794800656	0.17965046674764837	1.3460761031850357	0.5189998691270775	1.082677341345379	0.12319149180654708	0.03721890500414392	0.13939798914960658	0.44060843829243584	2.2962982782348407	1.9620678153577968	0.02624018689388005	0.02392783316247048	0.3217827277676169	1.8779323818000648	1.143796099550321	0.14545458146882723	0.34366831410239496	0.3711992307139935	0.538842385231733	0.20431911705261255	1.0604604019143828	0.9544861398913556	1.4688141212553187	0.29215549581731576	0.1484273140710653	0.3616311393141445	0.4413081421589265	1.80426897831535	13.713410825367182	0.2273451758343845	0.4870513053454133	0.9562961861845544	1.340849831335703	0.7020478955864561
Methionine S-oxide	0.04807130411869947	0.09669341743152664	0.066989481596632	0.0950483824524698	0.04078420895401093	0.19285272279172916	0.1995620178931643	0.19219661717515216	0.093773995462817325	0.04088063156003081	0.05778554358543756	0.12593743646906166	0.2854554864580236	0.2174541280783856	0.05045809022481496	0.10714774999342032	0.13855229566762106	0.10147284388310028	0.30873399721781203	0.0644807040595568	0.12518475259907683	0.1171791334400632	0.12201086578302409	0.11603951838270644	0.10806159965993048	0.0974040645619194	0.23503398889549973	0.06587238563109521	0.04078599025232163	0.07769602358266607	0.11920111967026864	0.5123975549473382	0.49001796867387626	0.02831908479258172	0.0862016645190689	0.13850674202009491	0.23837061829163628	0.3442676028329475	0.08408971791836163	0.18711056841240892	0.15143375944972143	0.24271339149518295	0.22002853491788751	0.2632048313772077	0.19905565294443636	0.547374167481937	0.07299994370674273	0.09410126280621985	0.21986900438306245	0.3033334777196446	0.39014910624209453	4.25665979595722	0.10516147859770078	0.18818882631453557	0.4611260451855484	0.5202886778945449	0.25601663181150563
Serine	5.094160645937266	8.695031690772835	4.570264191892544	4.328601437409668	6.108187159967781	7.806562481035635	5.188963735600984	10.89327542809817	8.297399226788537	3.7249943589877006	6.8736006332802315	4.894007166791582	7.22569358968917	6.852260151478918	4.171064763743291	6.103387332074455	2.3007370847019004	3.7223409266078193	3.099423897579303	4.665460965744391	9.400965242685125	5.794588666530459	5.329721589948376	5.754444094659104	8.177713205736927	6.441586949583655	7.616793096717281	10.290088679795542	4.298553025352902	4.503294084690927	4.6943163867050774	7.536709584006406	5.623312431732052	4.023520643928153	4.1545779434672125	2.6151088397487343	4.069512063861819	3.827792286942475	5.603599416844616	10.821524197352051	3.3359508569636205	8.440350293138982	9.001548835117328	9.4933779625949	8.493885701256746	13.536968322258986	NA	3.627785290134258	9.537303871190264	7.4710911619622	10.696853228118036	111.89598037788572	6.0846944661906255	8.794255809313483	4.725820496489427	2.6360463872319575	1.67514190428205
N6-Acetyl-lysine	0.07062589817585005	0.08444675185736249	0.06924818261096173	0.07946148637936315	0.07486272812232081	0.06958282522387743	0.09186949246788792	0.08796379175588974	0.08997364513836821	0.06935097598395736	0.04482993082845708	0.08830605909863602	0.02060848986535805	0.08903939366504024	0.05288451617291398	0.04933935485975156	0.0534879425587402	0.09078525910519657	0.08852048635960412	0.07786588317556364	0.06773430108227024	0.05847247023364409	0.08622072749553779	0.07150089484492698	0.07407688974762405	0.08457936660412126	0.0973483709526	0.07555998670984825	0.0712227837882478	0.07594442133720904	0.07528176358633962	0.07717009555121995	0.09227727003806598	0.1765449969791068	0.13525833207537818	0.14206737758536508	0.06645290256835815	0.15399814186894434	0.07429454830753236	0.07571137131231757	0.08425977294686393	0.08918722795125461	0.09438028479798904	0.08098397619678735	0.10463449456852944	0.12220152964243798	0.06706706191762239	0.04850746726288974	0.06948738987000856	0.08768390142740876	0.08632480954717202	0.06073104024457396	0.08182203700547193	0.07658532381005169	0.08619641783719113	0.1087075907813635	0.09451098379450136
Ophthalmic acid	0.2830674751883537	0.7114436926375882	0.549204372618899	0.6351382555132788	0.6928630461231411	2.1011687594418036	1.1300911975387633	1.474248245239777	0.34678348712309315	0.2619641239590472	0.3236750722227256	0.9252290360882252	1.957930675000558	0.05790404540037995	0.35762022902641805	0.20861447820272827	0.2521215141557995	0.05204338376395509	NA	0.3043892275483117	0.3569367977835433	0.404559252015292	0.973442995738782	0.949320166337519	2.475038935018572	1.969365185300841	2.2218525044312063	0.35401803028267914	0.3384111634047795	0.4129509586511277	0.7278408776671349	1.533398045187118	0.22772906012749672	0.3117219863421115	0.17864229826469985	0.28911678387436585	0.07079537269123085	0.060675501375812	0.5723285168566151	1.111296388017679	0.9228970760303884	1.5376451075073974	1.4255151003450393	1.8187487859058449	1.5475568203476056	2.217480416444911	0.31625804184736495	0.3235733853989157	1.128292348534773	1.3639733930960891	1.0442121003299412	0.1958225211716721	0.5324555368139603	0.4667962406243465	0.23612035146454372	0.07192808611361602	NA
Proline betaine	0.02936760531648919	0.10432785301865588	0.03355673315665092	0.02651118634912622	0.02657780908105792	0.02090146787310575	0.0229559178048746	0.02117682726161164	0.02638758840278096	0.04536578522617355	0.03310450856064403	0.04084544825246535	0.03896781446546392	0.03890623478784282	0.03027441844021103	0.03001815932255664	0.02379564433082013	0.02455834087832035	0.04803920911783901	0.01940629147498287	0.02429762299890962	0.01686821382422704	0.01538192075437829	0.01712631056426584	0.01174969805590595	0.03594698033092926	0.01552535342582902	0.04243656162244979	0.08762640788606207	0.04173731062319561	0.03933905730284929	0.03690404558781687	0.03033851667148842	0.02733683633078733	0.0206332433954597	0.01618490821338124	0.01684659813841264	0.02437039195328236	0.02311188377462674	0.03170603332362672	0.0254070206097666	0.02111121254584226	0.02588360708311235	0.01985025569075692	0.03047863537829931	0.01982861456500661	0.02619998143012842	0.02400024039003141	0.02927635755255677	0.02590989132755726	0.02318426468737946	0.1383075247796243	0.02514732710076271	0.03732514359625099	0.02234946227578438	0.04025938497954381	0.03730137939221188
(3-Carboxypropyl)trimethylammonium	NA	0.01294929403494006	NA	0.00902312133327526	NA	0.00686769495851635	NA	0.00890286185537664	NA	NA	NA	0.00950679792690788	0.00990339569824495	0.01027487697375603	NA	NA	0.00954144992512419	0.00702328806421564	0.00798041150726223	NA	0.01320030401787959	NA	0.0081917758694431	NA	0.01074876482658139	NA	0.0111993422641784	0.01440671201879939	NA	NA	0.00924215126705993	0.00755629559320666	0.00685511500036712	NA	NA	0.01028172693150982	0.0097257978891565	0.00947413175069263	NA	0.01366004794967279	0.0106491178380043	0.00892987247930676	0.01119822089791093	0.010398858698212	NA	0.00911857034150762	0.01337106497275015	0.01809321356344643	0.01923039166388636	0.01847457747131855	0.01981573151191606	0.02111804054523812	0.01647006803629721	0.01986013308764689	0.01274013913090221	0.018469164091353	0.01270370823307624
Histidine	NA	2.026197611337183	NA	1.3253838541092935	2.0174999933797144	1.569602728012405	NA	2.4819592675238913	2.7057329249432636	NA	NA	1.243440349401553	1.6206468420346414	2.7789877454223526	NA	1.9441815792842057	NA	1.2867401311973197	1.929839216253296	1.831738495755345	3.2352386662130916	NA	1.3500775584250388	NA	2.032997931678084	NA	2.3118090685123835	3.4528905000458794	NA	NA	1.5262961254261294	1.7935838509186737	2.0456728060054994	NA	NA	1.1543210679505362	1.6984581064649558	1.934718341659815	NA	2.043376897165953	NA	1.408333772182682	1.7422631292737634	2.1195263992744287	2.62365380871953	2.742408193291487	NA	NA	1.873670893608119	1.3591844869427574	2.588758067781931	28.67965763214606	NA	NA	1.47754361278582	2.3553105057786836	1.362242234165196
Cytosine	NA	1.0033204436383631	NA	1.466071484049072	NA	1.896916267755378	1.5846409098063965	0.7400026871168162	NA	1.2336837529871063	0.8476754852473848	1.1432391390672303	4.499366670269124	2.875194811124353	0.6222783941026264	1.298028783845503	2.213443755191304	3.964811766480369	4.96578079088472	NA	1.9758001263054008	NA	0.9922560471899112	1.2568515436973704	0.568051115335822	1.0170705977523662	1.173267188765049	NA	NA	1.2242269905870784	1.4147370870329607	8.386842169837053	3.491191780473773	0.6324170487234275	2.1229232151694504	1.0931662867324738	2.8824598659820957	4.706943238490235	0.8984597281780674	1.5697072184668854	1.0954147433106207	1.029848036454518	1.8630612083803872	1.4554032872696536	1.3250813180079044	2.241544300954711	0.8165497395831728	1.2910206648751417	1.6193531727560486	1.5199962800469844	5.6899637357058435	2.018666182342205	0.9314237436489292	2.519084183214692	1.7287529724533115	2.3896986196625907	4.073702908040711
Asparagine	NA	8.724679888715928	7.285055889002186	3.085215172757937	7.219739178424058	11.491797131589273	12.117467070565686	9.532263348247676	NA	NA	NA	3.257191030436518	7.843379620696616	5.047585183575541	NA	NA	NA	2.0158259431066528	2.5407322555400143	NA	NA	6.030780473685858	4.420396366298541	8.389984225683921	12.018153856572372	13.943680317550124	18.039953708082592	NA	NA	NA	5.618181037861846	6.133915763624207	3.692333432359834	NA	NA	NA	2.6507131655883036	NA	NA	9.087563154147302	8.033060335400018	8.362846810185081	12.251948765069557	8.045629743728737	17.87832684288359	9.765986677657096	NA	NA	9.519514356594502	8.02689131754761	7.652317939922852	47.71428092184346	5.837169245019774	7.096231405742906	3.614913051934508	NA	NA
Isoleucine	NA	NA	2.3222682881194068	3.716597680174594	2.6445558982982216	6.653163409355658	3.144120021698863	9.14903115740171	4.259647375519449	1.1456561625888797	0.7542070727928671	3.975825711654858	8.54522164773393	18.60862976227705	1.7774501503592786	2.8290938611750835	2.795348982313207	10.03073490782397	10.37939842171476	NA	3.603909940335434	0.9058151636458224	3.2407066980485184	NA	10.803060053144886	2.12639826025754	6.778232450577239	3.4193157552687774	1.0547746683914008	NA	1.0147989489371818	13.037785037071474	14.077723896126727	NA	2.502767563048301	3.0896909931593	12.650401564044538	8.693878323492333	2.244650393652857	6.557223133897489	3.149261311918386	5.921315657227151	4.737069792946802	8.955988285767425	4.069523129424252	14.046693440418515	3.24749645526276	3.9959156321334985	5.2284622186623375	5.54353087083594	17.206763741363922	133.11383607998306	1.3078007362053632	8.81390542439636	13.285233341492225	12.978634762389422	7.907496961299361
Hypoxanthine	NA	NA	NA	0.4267711847544582	0.1789507211360656	0.6399750044041018	0.3602753193224259	0.6859076323847435	NA	NA	NA	0.4202923856656358	1.750272989419131	3.537387300715809	NA	0.2355547573723796	1.2517224966726892	2.5313959575574843	4.471918471318844	NA	0.21150111708003577	0.16405951390631188	0.19102926102425435	0.28894424909458866	0.8936362031169002	0.2443486798845653	0.7889262063807426	NA	NA	0.24182608641036868	0.36002706456074524	4.328110083460767	2.177379150628407	0.28734265123208896	0.2390632473459695	0.6044762876237911	2.450448932879743	3.9132265681180054	NA	0.22232975335143904	0.3102920307011666	0.1870425112077005	0.16293681130074947	0.8121945341103034	0.8642184473184391	0.6438399172855335	0.986495384451814	NA	0.35956734993956163	0.21580592853292385	2.655786409634152	0.7269089159577057	0.21071491789310387	0.9156078922856512	0.7096255967743291	0.3381285711411724	0.9754241087050062
Betonicine	NA	NA	NA	0.0074440145651962	NA	0.00580850534354508	NA	0.00566460432763667	NA	0.00799256165256077	NA	0.0134938717320615	0.01004505746970516	0.00839658024410887	NA	NA	NA	0.01047952501812594	0.00778726852049326	0.00995977512162568	0.01161965912951686	NA	0.01233841069450613	0.00986600388893033	0.01042710116517729	NA	0.0110326320932677	0.01032621256884819	0.01068778640689619	NA	0.00749760957997193	0.00613679407176257	0.00654989653143892	0.00816186314089458	0.00749227614641423	0.00786334147576653	0.00544364665843996	0.00892517717722827	NA	0.01363151189913271	0.01171129100521123	0.01164888424419112	0.01176858435744327	0.00869244453320701	0.01057570797635789	0.01242680788962625	NA	NA	0.02369573939380798	0.02694520162955751	0.01964058337532698	0.03126628542558269	NA	0.01599101641894788	0.01584731446920105	0.01660888487513156	0.01085526228129776
Ergothioneine	NA	NA	NA	0.05336571195458385	0.0850479040722189	0.2079970272225765	NA	0.19552513683020523	NA	NA	NA	0.0363529332900872	0.2592704288988242	0.5278519121049702	NA	NA	NA	0.5194821093170786	0.6893414661385234	0.17972527616349884	NA	NA	0.122456260297887	NA	0.23803821160025632	NA	0.309514222827861	NA	NA	NA	0.11790039342505074	0.3550501269757147	0.4569207379665549	NA	NA	NA	1.0599395802893876	0.9945498904519856	NA	NA	NA	0.19346813912211056	0.08827659745876289	0.25271097257064096	0.19006671677566003	0.32293475671859184	NA	NA	NA	0.2058686733299823	0.2318199860524579	NA	NA	NA	0.2833504471088821	0.5559799654592934	0.3905271602048702
Trigonelline	NA	NA	NA	NA	NA	0.02071101397268225	NA	NA	NA	NA	NA	NA	0.02969568136108782	NA	NA	NA	NA	0.06201409297774894	NA	NA	0.10791908007130648	NA	NA	NA	0.04130283160894202	NA	NA	NA	NA	NA	NA	0.0307161484063567	0.05138845372110434	NA	NA	NA	0.02572181680525488	0.04541494396625818	NA	NA	NA	NA	NA	NA	NA	0.03967022040438037	NA	NA	NA	NA	0.04204139297904601	4.536642976292234	NA	NA	0.03563238431570776	0.03619769329614936	NA
Lysine	NA	NA	NA	NA	NA	4.379914152411909	NA	6.013807625649577	NA	NA	NA	NA	4.4686653074952485	7.752801024159241	NA	NA	NA	4.764147084691345	NA	NA	NA	NA	4.833057403185622	NA	6.722612049010144	NA	6.700828155550018	NA	NA	NA	NA	7.312282052124264	7.284876241017113	NA	NA	NA	3.545005281136176	5.375182817498909	NA	NA	NA	4.982063455835505	NA	6.275271451329819	NA	10.505019648600326	NA	NA	NA	NA	9.139724412456074	120.47345010535498	NA	NA	5.551452397630592	NA	NA
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz	RT_minute	PubChem_Code	KEGG_Code
Ectoine	143.082053	9.25	126041	cpd:C06231
Glutamine	147.076968	11.7	NA	cpd:C00064
5-Hydroxyectoine	159.076968	11.07	NA	cpd:C16432
Arsenobetaine	179.005326	7.06	47364	cpd:C19331
Tyrosine	182.081719	9.76	NA	cpd:C00082
Sarcosine	90.055504	10.6	1088	cpd:C00213
Alanine	90.055504	11.3	NA	cpd:C00041
Cytidine	244.093347	8.55	6175	cpd:C00475
Deoxyadenosine	252.109665	3.44	NA	cpd:C00559
2-O-alpha-D-Glucosylglycerol	255.107995	10.1	NA	cpd:C11546
Adenosine	268.10458	4.46	60961	cpd:C00212
Guanosine	284.099495	9.06	135398635	cpd:C00387
Glutathione disulfide	613.159793	14.98	NA	cpd:C00127
Proline	116.071154	9.49	NA	cpd:C00148
Threonine	120.066069	10.92	NA	cpd:C00188
Aspartic acid	134.045334	12.86	NA	cpd:C00049
Dimethylsulfoniopropionate	135.047977	9.325	NA	cpd:C04022
Adenine	136.06232	4.72	190	cpd:C00147
Creatine	132.077302	11.34	586	cpd:C00300
Glycine betaine	118.086804	7.86	NA	cpd:C00719
Guanine	152.057235	8.61	135398634	cpd:C00242
Hypotaurine	110.027576	11.36	107812	cpd:C00519
Glutamic acid	148.060984	12.41	NA	cpd:C00025
Homoserine	120.066069	11.32	12647	cpd:C00263
Methionine	150.058876	7.96	NA	cpd:C00073
Methionine S-oxide	166.053791	9.73	NA	cpd:C02989
Serine	106.050419	11.86	NA	cpd:C00065
N6-Acetyl-lysine	189.123918	9.71	92832	cpd:C02727
Ophthalmic acid	290.135212	10.73	7018721	cpd:C21016
Proline betaine	144.102454	7.18	NA	cpd:C10172
(3-Carboxypropyl)trimethylammonium	146.118104	9.91	NA	cpd:C01181
Histidine	156.077302	11.45	NA	cpd:C00135
Cytosine	112.051087	7.41	597	cpd:C00380
Asparagine	133.061318	11.86	NA	cpd:C00152
Isoleucine	132.102454	8.17	NA	cpd:C00407
Hypoxanthine	137.046336	5.51	135398638	cpd:C00262
Betonicine	160.097369	8.45	164642	cpd:C08269
Ergothioneine	230.096324	11.29	5351619	cpd:C05570
Trigonelline	138.055503	8.36	5570	cpd:C01004
Lysine	147.113353	17.5	NA	cpd:C00047
METABOLITES_END
#END