#METABOLOMICS WORKBENCH wkumler_20230717_155835 DATATRACK_ID:4170 STUDY_ID:ST002788 ANALYSIS_ID:AN004536 PROJECT_ID:PR001738
VERSION             	1
CREATED_ON             	July 20, 2023, 8:22 am
#PROJECT
PR:PROJECT_TITLE                 	The influence of mesoscale eddy features on marine metabolomic variability in
PR:PROJECT_TITLE                 	the North Pacific Subtropical Gyre
PR:PROJECT_TYPE                  	Marine Metabolomics
PR:PROJECT_SUMMARY               	Mesoscale eddies are a dominant source of variability in the ocean's gyres,
PR:PROJECT_SUMMARY               	often analogized to the "weather" of the sea. They alter the balance between
PR:PROJECT_SUMMARY               	light and nutrients, shifting community composition on both the species and
PR:PROJECT_SUMMARY               	molecular scale. Here, we collected metabolomic samples from across eddy dipoles
PR:PROJECT_SUMMARY               	in the North Pacific Subtropical Gyre to detect and quantify these shifts on a
PR:PROJECT_SUMMARY               	chemical level. The data indicate that metabolites dynamically and robustly
PR:PROJECT_SUMMARY               	track with biological community metrics and result in biochemically distinct
PR:PROJECT_SUMMARY               	particulate matter in cyclonic and anticyclonic eddies.
PR:INSTITUTE                     	University of Washington
PR:DEPARTMENT                    	School of Oceanography
PR:LABORATORY                    	Ingalls Lab
PR:LAST_NAME                     	Kumler
PR:FIRST_NAME                    	William
PR:ADDRESS                       	1501 NE Boat St, Seattle, WA, 98105, USA
PR:EMAIL                         	wkumler@uw.edu
PR:PHONE                         	2062216732
PR:FUNDING_SOURCE                	Simons Collaboration on Ocean Processes and Ecology, NSF
#STUDY
ST:STUDY_TITLE                   	Metabolomic analysis of particulate matter in the NPSG during a 2018 cruise on
ST:STUDY_TITLE                   	the R/V Falkor
ST:STUDY_SUMMARY                 	Targeted and untargeted analysis of metabolomics samples from the North Pacific
ST:STUDY_SUMMARY                 	Subtropical Gyre taken during the 2018 March/April SCOPE cruise on the R/V
ST:STUDY_SUMMARY                 	Falkor (FK180310) across a mesoscale eddy dipole. Particulate matter was
ST:STUDY_SUMMARY                 	collected on 0.2um filters and extracted using a modified Bligh & Dyer before
ST:STUDY_SUMMARY                 	analysis on a QE Orbitrap. Results show significant changes in the absolute
ST:STUDY_SUMMARY                 	quantity and relative composition of particles in the gyre between anticyclonic
ST:STUDY_SUMMARY                 	and cyclonic eddies.
ST:INSTITUTE                     	University of Washington
ST:DEPARTMENT                    	School of Oceanography
ST:LABORATORY                    	Ingalls Lab
ST:LAST_NAME                     	Kumler
ST:FIRST_NAME                    	William
ST:ADDRESS                       	1501 NE Boat St, Seattle, WA 98105
ST:EMAIL                         	wkumler@uw.edu
ST:PHONE                         	2062216732
#SUBJECT
SU:SUBJECT_TYPE                  	Other organism
SU:SUBJECT_SPECIES               	Natural mixed marine microbial community
#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           	190715_Smp_FK180310S77C1-25m_A.mzML	190715_Smp_FK180310S77C1-25m_A.mzML	Sample_type:Sample | Station:77 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Time_sampled=2018-04-07 22:57:24; Latitude=24.5306; Longitude=160.787; Temperature=22.8817; Salinity=35.0647; Particulate_carbon=2.1415
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S77C1-25m_B.mzML	190715_Smp_FK180310S77C1-25m_B.mzML	Sample_type:Sample | Station:77 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Time_sampled=2018-04-07 22:57:24; Latitude=24.5306; Longitude=160.787; Temperature=22.8817; Salinity=35.0647; Particulate_carbon=2.1415
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S77C1-25m_C.mzML	190715_Smp_FK180310S77C1-25m_C.mzML	Sample_type:Sample | Station:77 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Time_sampled=2018-04-07 22:57:24; Latitude=24.5306; Longitude=160.787; Temperature=22.8817; Salinity=35.0647; Particulate_carbon=2.1415
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S77C1-DCM_A.mzML	190715_Smp_FK180310S77C1-DCM_A.mzML	Sample_type:Sample | Station:77 | Depth:DCM | Absolute_depth:125 | Sea_level_anomaly:19.87	Time_sampled=2018-04-07 22:57:24; Latitude=24.512; Longitude=160.507; Temperature=22.579; Salinity=35.161; Particulate_carbon=1.48794
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S77C1-DCM_B.mzML	190715_Smp_FK180310S77C1-DCM_B.mzML	Sample_type:Sample | Station:77 | Depth:DCM | Absolute_depth:125 | Sea_level_anomaly:19.87	Time_sampled=2018-04-07 22:57:24; Latitude=24.512; Longitude=160.507; Temperature=22.579; Salinity=35.161; Particulate_carbon=1.48794
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S77C1-DCM_C.mzML	190715_Smp_FK180310S77C1-DCM_C.mzML	Sample_type:Sample | Station:77 | Depth:DCM | Absolute_depth:125 | Sea_level_anomaly:19.87	Time_sampled=2018-04-07 22:57:24; Latitude=24.512; Longitude=160.507; Temperature=22.579; Salinity=35.161; Particulate_carbon=1.48794
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S80C1-25m_A.mzML	190715_Smp_FK180310S80C1-25m_A.mzML	Sample_type:Sample | Station:80 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Time_sampled=2018-04-08 11:14:18; Latitude=24.5306; Longitude=160.787; Temperature=22.8817; Salinity=35.0647; Particulate_carbon=2.1415
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S80C1-25m_B.mzML	190715_Smp_FK180310S80C1-25m_B.mzML	Sample_type:Sample | Station:80 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Time_sampled=2018-04-08 11:14:18; Latitude=24.5306; Longitude=160.787; Temperature=22.8817; Salinity=35.0647; Particulate_carbon=2.1415
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S80C1-25m_C.mzML	190715_Smp_FK180310S80C1-25m_C.mzML	Sample_type:Sample | Station:80 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Time_sampled=2018-04-08 11:14:18; Latitude=24.5306; Longitude=160.787; Temperature=22.8817; Salinity=35.0647; Particulate_carbon=2.1415
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S80C1-DCM_A.mzML	190715_Smp_FK180310S80C1-DCM_A.mzML	Sample_type:Sample | Station:80 | Depth:DCM | Absolute_depth:120 | Sea_level_anomaly:21.03	Time_sampled=2018-04-08 11:14:18; Latitude=24.582; Longitude=160.882; Temperature=22.614; Salinity=35.158; Particulate_carbon=1.59016
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S80C1-DCM_B.mzML	190715_Smp_FK180310S80C1-DCM_B.mzML	Sample_type:Sample | Station:80 | Depth:DCM | Absolute_depth:120 | Sea_level_anomaly:21.03	Time_sampled=2018-04-08 11:14:18; Latitude=24.582; Longitude=160.882; Temperature=22.614; Salinity=35.158; Particulate_carbon=1.59016
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S80C1-DCM_C.mzML	190715_Smp_FK180310S80C1-DCM_C.mzML	Sample_type:Sample | Station:80 | Depth:DCM | Absolute_depth:120 | Sea_level_anomaly:21.03	Time_sampled=2018-04-08 11:14:18; Latitude=24.582; Longitude=160.882; Temperature=22.614; Salinity=35.158; Particulate_carbon=1.59016
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S62C1-25m_A.mzML	190715_Smp_FK180310S62C1-25m_A.mzML	Sample_type:Sample | Station:62 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Time_sampled=2018-04-03 22:32:50; Latitude=22.2318; Longitude=156.855; Temperature=23.0028; Salinity=35.1175; Particulate_carbon=2.35172
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S62C1-25m_B.mzML	190715_Smp_FK180310S62C1-25m_B.mzML	Sample_type:Sample | Station:62 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Time_sampled=2018-04-03 22:32:50; Latitude=22.2318; Longitude=156.855; Temperature=23.0028; Salinity=35.1175; Particulate_carbon=2.35172
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S62C1-25m_C.mzML	190715_Smp_FK180310S62C1-25m_C.mzML	Sample_type:Sample | Station:62 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Time_sampled=2018-04-03 22:32:50; Latitude=22.2318; Longitude=156.855; Temperature=23.0028; Salinity=35.1175; Particulate_carbon=2.35172
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S62C1-DCM_A.mzML	190715_Smp_FK180310S62C1-DCM_A.mzML	Sample_type:Sample | Station:62 | Depth:DCM | Absolute_depth:98 | Sea_level_anomaly:-13.6	Time_sampled=2018-04-03 22:32:50; Latitude=22.367; Longitude=156.57; Temperature=21.264; Salinity=35.176; Particulate_carbon=2.31849
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S62C1-DCM_B.mzML	190715_Smp_FK180310S62C1-DCM_B.mzML	Sample_type:Sample | Station:62 | Depth:DCM | Absolute_depth:98 | Sea_level_anomaly:-13.6	Time_sampled=2018-04-03 22:32:50; Latitude=22.367; Longitude=156.57; Temperature=21.264; Salinity=35.176; Particulate_carbon=2.31849
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S62C1-DCM_C.mzML	190715_Smp_FK180310S62C1-DCM_C.mzML	Sample_type:Sample | Station:62 | Depth:DCM | Absolute_depth:98 | Sea_level_anomaly:-13.6	Time_sampled=2018-04-03 22:32:50; Latitude=22.367; Longitude=156.57; Temperature=21.264; Salinity=35.176; Particulate_carbon=2.31849
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S64C1-25m_A.mzML	190715_Smp_FK180310S64C1-25m_A.mzML	Sample_type:Sample | Station:64 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Time_sampled=2018-04-04 10:50:59; Latitude=22.2318; Longitude=156.855; Temperature=23.0028; Salinity=35.1175; Particulate_carbon=2.35172
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S64C1-25m_B.mzML	190715_Smp_FK180310S64C1-25m_B.mzML	Sample_type:Sample | Station:64 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Time_sampled=2018-04-04 10:50:59; Latitude=22.2318; Longitude=156.855; Temperature=23.0028; Salinity=35.1175; Particulate_carbon=2.35172
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S64C1-25m_C.mzML	190715_Smp_FK180310S64C1-25m_C.mzML	Sample_type:Sample | Station:64 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Time_sampled=2018-04-04 10:50:59; Latitude=22.2318; Longitude=156.855; Temperature=23.0028; Salinity=35.1175; Particulate_carbon=2.35172
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S64C1-DCM_A.mzML	190715_Smp_FK180310S64C1-DCM_A.mzML	Sample_type:Sample | Station:64 | Depth:DCM | Absolute_depth:115 | Sea_level_anomaly:-12.1225	Time_sampled=2018-04-04 10:50:59; Latitude=22.1359; Longitude=156.984; Temperature=21.1728; Salinity=35.1679; Particulate_carbon=1.7286
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S64C1-DCM_B.mzML	190715_Smp_FK180310S64C1-DCM_B.mzML	Sample_type:Sample | Station:64 | Depth:DCM | Absolute_depth:115 | Sea_level_anomaly:-12.1225	Time_sampled=2018-04-04 10:50:59; Latitude=22.1359; Longitude=156.984; Temperature=21.1728; Salinity=35.1679; Particulate_carbon=1.7286
SUBJECT_SAMPLE_FACTORS           	190715_Smp_FK180310S64C1-DCM_C.mzML	190715_Smp_FK180310S64C1-DCM_C.mzML	Sample_type:Sample | Station:64 | Depth:DCM | Absolute_depth:115 | Sea_level_anomaly:-12.1225	Time_sampled=2018-04-04 10:50:59; Latitude=22.1359; Longitude=156.984; Temperature=21.1728; Salinity=35.1679; Particulate_carbon=1.7286
SUBJECT_SAMPLE_FACTORS           	190715_Blk_KM1906U14-Blk_C.mzML	190715_Blk_KM1906U14-Blk_C.mzML	Sample_type:Blank | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Poo_TruePooFK180310_Full1.mzML	190715_Poo_TruePooFK180310_Full1.mzML	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Poo_TruePooFK180310_Full2.mzML	190715_Poo_TruePooFK180310_Full2.mzML	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Poo_TruePooFK180310_Full3.mzML	190715_Poo_TruePooFK180310_Full3.mzML	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Poo_TruePooFK180310_Half1.mzML	190715_Poo_TruePooFK180310_Half1.mzML	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Poo_TruePooFK180310_Half2.mzML	190715_Poo_TruePooFK180310_Half2.mzML	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Poo_TruePooFK180310_Half3.mzML	190715_Poo_TruePooFK180310_Half3.mzML	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix1InH2O_1.mzML	190715_Std_4uMStdsMix1InH2O_1.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix1InH2O_2.mzML	190715_Std_4uMStdsMix1InH2O_2.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix1InMatrix_1.mzML	190715_Std_4uMStdsMix1InMatrix_1.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix1InMatrix_2.mzML	190715_Std_4uMStdsMix1InMatrix_2.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix2InH2O_1.mzML	190715_Std_4uMStdsMix2InH2O_1.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix2InH2O_2.mzML	190715_Std_4uMStdsMix2InH2O_2.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix2InMatrix_1.mzML	190715_Std_4uMStdsMix2InMatrix_1.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_4uMStdsMix2InMatrix_2.mzML	190715_Std_4uMStdsMix2InMatrix_2.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_H2OinMatrix_1.mzML	190715_Std_H2OinMatrix_1.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
SUBJECT_SAMPLE_FACTORS           	190715_Std_H2OinMatrix_2.mzML	190715_Std_H2OinMatrix_2.mzML	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Time_sampled=NA; Latitude=NA; Longitude=NA; Temperature=NA; Salinity=NA; Particulate_carbon=NA
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were collected aboard the R/V Falkor in March and April 2018. Water was
CO:COLLECTION_SUMMARY            	collected with Niskin bottles attached to the CTD from the surface and the deep
CO:COLLECTION_SUMMARY            	chlorophyll maximum (DCM) in both the morning (~6AM) and evening (~6PM). Water
CO:COLLECTION_SUMMARY            	was filtered onto a 0.2um pore size filter under gentle vacuum pressure prior to
CO:COLLECTION_SUMMARY            	flash-freezing in LN2 before storage at -80 in precombusted aluminum foil.
CO:COLLECTION_SUMMARY            	Samples were collected from two locations, one in a cyclonic eddy (-13cm,
CO:COLLECTION_SUMMARY            	stations 62 and 64) and one in an anticyclonic eddy (+20cm, stations 77 and 80)
CO:COLLECTION_SUMMARY            	three days apart.
CO:SAMPLE_TYPE                   	Suspended Marine Particulate Matter
CO:COLLECTION_METHOD             	CTD Niskin Bottle
CO:COLLECTION_LOCATION           	North Pacific
CO:VOLUMEORAMOUNT_COLLECTED      	10L
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No experimental manipulations were performed on the samples.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Polar metabolites were extracted using a modified Bligh−Dyer extraction using
SP:SAMPLEPREP_SUMMARY            	1:1 methanol/water and dichloromethane. A methodological blank was extracted and
SP:SAMPLEPREP_SUMMARY            	analyzed alongside. Isotope-labeled internal standards were added both before
SP:SAMPLEPREP_SUMMARY            	and after the extraction for all samples, blanks, and pooled samples. To
SP:SAMPLEPREP_SUMMARY            	evaluate the effect of obscuring variation due to different matrix strengths and
SP:SAMPLEPREP_SUMMARY            	analytical drift, pooled samples were run at both full and half concentration
SP:SAMPLEPREP_SUMMARY            	(diluted with water) three times during the run.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	Bligh-Dyer
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	A SeQuant ZIC-pHILIC column (5 um particle size, 2.1 mm x 150 mm, from
CH:CHROMATOGRAPHY_SUMMARY        	Millipore) was used with 10 mM ammonium carbonate in 85:15 acetonitrile to water
CH:CHROMATOGRAPHY_SUMMARY        	(Solvent A) and 10 mM ammonium carbonate in 85:15 water to acetonitrile (Solvent
CH:CHROMATOGRAPHY_SUMMARY        	B) at a flow rate of 0.15 mL/min. This column was compared with a Waters UPLC
CH:CHROMATOGRAPHY_SUMMARY        	BEH amide and a Millipore cHILIC column; the pHILIC showed superior
CH:CHROMATOGRAPHY_SUMMARY        	reproducibility and peak shapes. The column was held at 100% A for 2 minutes,
CH:CHROMATOGRAPHY_SUMMARY        	ramped to 64% B over 18 minutes, ramped to 100% B over 1 minute, held at 100% B
CH:CHROMATOGRAPHY_SUMMARY        	for 5 minutes, and equilibrated at 100% A for 25 minutes (50 minutes total). The
CH:CHROMATOGRAPHY_SUMMARY        	column was maintained at 30 C. The injection volume was 2 µL for samples and
CH:CHROMATOGRAPHY_SUMMARY        	standard mixes. When starting a batch, the column was equilibrated at the
CH:CHROMATOGRAPHY_SUMMARY        	starting conditions for at least 30 minutes. To improve the performance of the
CH:CHROMATOGRAPHY_SUMMARY        	HILIC column, we maintained the same injection volume, kept the instrument
CH:CHROMATOGRAPHY_SUMMARY        	running water blanks between samples as necessary, and injected standards in a
CH:CHROMATOGRAPHY_SUMMARY        	representative matrix in addition to standards in water. After each batch, the
CH:CHROMATOGRAPHY_SUMMARY        	column was flushed with 10 mM ammonium carbonate in 85:15 water to acetonitrile
CH:CHROMATOGRAPHY_SUMMARY        	for 20 to 30 minutes.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	SeQuant ZIC-HILIC (150 x 2.1mm, 5um)
CH:SOLVENT_A                     	85% acetonitrile/15% water
CH:SOLVENT_B                     	15% acetonitrile/85% water
CH:FLOW_GRADIENT                 	100% A for 2 minutes, ramped to 64% B over 18 minutes, ramped to 100% B over 1
CH:FLOW_GRADIENT                 	minute, held at 100% B for 5 minutes, and equilibrated at 100% A for 25 minutes
CH:FLOW_GRADIENT                 	(50 minutes total)
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolomic data was collected on a Thermo Q Exactive HF hybrid Orbitrap (QE)
MS:MS_COMMENTS                   	mass spectrometer. The capillary and auxiliary gas heater temperatures were
MS:MS_COMMENTS                   	maintained at 320°C and 100°C, respectively. The S-lens RF level was kept at
MS:MS_COMMENTS                   	65, the H-ESI voltage was set to 3.3 kV and sheath gas, auxiliary gas, and sweep
MS:MS_COMMENTS                   	gas flow rates were set at 16, 3, and 1, respectively. Polarity switching was
MS:MS_COMMENTS                   	used with a scan range of 60 to 900 m/z and a resolution of 60,000. Calibration
MS:MS_COMMENTS                   	was performed every 3-4 days at a target mass of 200 m/z. All files were then
MS:MS_COMMENTS                   	converted to an open-source mzML format and centroided via Proteowizard’s
MS:MS_COMMENTS                   	msConvert tool. Skyline was used to for manual integration and QC of quantified
MS:MS_COMMENTS                   	data, while XCMS was used with a custom QC method for peak area data and each
MS:MS_COMMENTS                   	feature manually reviewed.
MS:MS_RESULTS_FILE               	ST002788_AN004536_Results.txt	UNITS:normalized peak area per liter seawater filtered	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nM
MS_METABOLITE_DATA_START
Samples	190715_Std_4uMStdsMix1InH2O_1.mzML	190715_Std_4uMStdsMix1InH2O_2.mzML	190715_Std_4uMStdsMix1InMatrix_1.mzML	190715_Std_4uMStdsMix1InMatrix_2.mzML	190715_Std_4uMStdsMix2InH2O_1.mzML	190715_Std_4uMStdsMix2InH2O_2.mzML	190715_Std_4uMStdsMix2InMatrix_1.mzML	190715_Std_4uMStdsMix2InMatrix_2.mzML	190715_Std_H2OinMatrix_1.mzML	190715_Std_H2OinMatrix_2.mzML	190715_Blk_KM1906U14-Blk_C.mzML	190715_Poo_TruePooFK180310_Full1.mzML	190715_Poo_TruePooFK180310_Full2.mzML	190715_Poo_TruePooFK180310_Full3.mzML	190715_Poo_TruePooFK180310_Half1.mzML	190715_Poo_TruePooFK180310_Half2.mzML	190715_Poo_TruePooFK180310_Half3.mzML	190715_Smp_FK180310S62C1-25m_A.mzML	190715_Smp_FK180310S62C1-25m_B.mzML	190715_Smp_FK180310S62C1-25m_C.mzML	190715_Smp_FK180310S62C1-DCM_A.mzML	190715_Smp_FK180310S62C1-DCM_B.mzML	190715_Smp_FK180310S62C1-DCM_C.mzML	190715_Smp_FK180310S64C1-25m_A.mzML	190715_Smp_FK180310S64C1-25m_B.mzML	190715_Smp_FK180310S64C1-25m_C.mzML	190715_Smp_FK180310S64C1-DCM_A.mzML	190715_Smp_FK180310S64C1-DCM_B.mzML	190715_Smp_FK180310S64C1-DCM_C.mzML	190715_Smp_FK180310S77C1-25m_A.mzML	190715_Smp_FK180310S77C1-25m_B.mzML	190715_Smp_FK180310S77C1-25m_C.mzML	190715_Smp_FK180310S77C1-DCM_A.mzML	190715_Smp_FK180310S77C1-DCM_B.mzML	190715_Smp_FK180310S77C1-DCM_C.mzML	190715_Smp_FK180310S80C1-25m_A.mzML	190715_Smp_FK180310S80C1-25m_B.mzML	190715_Smp_FK180310S80C1-25m_C.mzML	190715_Smp_FK180310S80C1-DCM_A.mzML	190715_Smp_FK180310S80C1-DCM_B.mzML	190715_Smp_FK180310S80C1-DCM_C.mzML
Factors	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Standard mix | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Blank | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:QC Pooled | Station:NA | Depth:NA | Absolute_depth:NA | Sea_level_anomaly:NA	Sample_type:Sample | Station:62 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Sample_type:Sample | Station:62 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Sample_type:Sample | Station:62 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Sample_type:Sample | Station:62 | Depth:DCM | Absolute_depth:98 | Sea_level_anomaly:-13.6	Sample_type:Sample | Station:62 | Depth:DCM | Absolute_depth:98 | Sea_level_anomaly:-13.6	Sample_type:Sample | Station:62 | Depth:DCM | Absolute_depth:98 | Sea_level_anomaly:-13.6	Sample_type:Sample | Station:64 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Sample_type:Sample | Station:64 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Sample_type:Sample | Station:64 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:-12.48	Sample_type:Sample | Station:64 | Depth:DCM | Absolute_depth:115 | Sea_level_anomaly:-12.1225	Sample_type:Sample | Station:64 | Depth:DCM | Absolute_depth:115 | Sea_level_anomaly:-12.1225	Sample_type:Sample | Station:64 | Depth:DCM | Absolute_depth:115 | Sea_level_anomaly:-12.1225	Sample_type:Sample | Station:77 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Sample_type:Sample | Station:77 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Sample_type:Sample | Station:77 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Sample_type:Sample | Station:77 | Depth:DCM | Absolute_depth:125 | Sea_level_anomaly:19.87	Sample_type:Sample | Station:77 | Depth:DCM | Absolute_depth:125 | Sea_level_anomaly:19.87	Sample_type:Sample | Station:77 | Depth:DCM | Absolute_depth:125 | Sea_level_anomaly:19.87	Sample_type:Sample | Station:80 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Sample_type:Sample | Station:80 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Sample_type:Sample | Station:80 | Depth:Surface | Absolute_depth:25 | Sea_level_anomaly:20.8044	Sample_type:Sample | Station:80 | Depth:DCM | Absolute_depth:120 | Sea_level_anomaly:21.03	Sample_type:Sample | Station:80 | Depth:DCM | Absolute_depth:120 | Sea_level_anomaly:21.03	Sample_type:Sample | Station:80 | Depth:DCM | Absolute_depth:120 | Sea_level_anomaly:21.03
(3-Carboxypropyl)trimethylammonium	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.00145	0.01307	0.01338	0.01178	0.01246	0.01338	0.01273	0.0292	0.01531	0.02026	0.006826	0.02014	0.01068	0.01314	0.02403	0.01785	0.008057	0.008945	0.01136	0.00694	0.009122	0.009376	0.01131	0.009149	0.009113	0.008802	0.01717	0.0158	0.006061	0.01137	0.01399
2-O-alpha-D-Glucosylglycerol	0	0	0.1399	0.06248	0.3145	0.2812	0.5235	0.3185	0.1313	0.07072	0	0.02783	0.03912	0.0233	0.03666	0.03786	0.01064	0.06451	0.04633	0.02855	0.004652	0.07419	0.06314	0.01326	0.05993	0.06774	0.0557	0.05837	0.05405	0.004605	0.006495	0.01177	0.002081	0.01893	0.007964	0.00543	0.09319	0.06338	0.007793	0.03963	0.0621
4-Aminopentanoic acid	0.3306	0.3086	0.3575	0.3137	0.00697	0.001473	0.01771	0.01447	0.02271	0.008545	0.001001	0.02301	0.01266	0.02053	0.02238	0.01208	0.03238	0.01326	0.01273	0.01681	0.01142	0.02762	0.01956	0.01207	0.02047	0.02659	0.00697	0.01103	0.01495	0.008893	0.03023	0.0326	0.02896	0.01147	0.009584	0.01717	0.01265	0.01098	0.008286	0.01105	0.01226
5-Hydroxyectoine	1.644e-05	3.687e-06	8.904e-05	0.0001052	0.00844	0.008271	0.008524	0.007742	0.00017	9.577e-05	2.678e-05	0.000326	0.0003226	0.0003121	0.000356	0.0003088	0.0003822	0.0004532	0.0002292	0.0003823	0.0003053	0.001159	0.0003703	0.000293	0.0002766	0.0003528	0.0003353	0.0003573	0.0004039	0.0001246	0.0001487	0.0001117	0.0005162	0.0004154	0.0004734	0.0001095	0.0002355	0.000255	0.0001621	0.0003728	0.0005144
Acetylcholine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	5.279e-05	0.002533	0.002716	0.002508	0.002804	0.002506	0.002671	0.005111	0.003128	0.006802	0.00154	0.003617	0.00237	0.002865	0.002704	0.00356	0.001685	0.002061	0.002092	0.001828	0.002045	0.001981	0.002164	0.002056	0.002059	0.001824	0.002344	0.003115	0.00212	0.002592	0.003211
Adenine	1077	353.9	0.673	0.7493	20.41	1.947	0.06549	0.1475	0.03263	0.03632	0.0008315	0.009289	0.009014	0.009273	0.008874	0.009604	0.009919	0.02089	0.01237	0.01629	0.003688	0.01422	0.01097	0.007863	0.01485	0.01451	0.008191	0.009342	0.005366	0.007735	0.00888	0.007201	0.002349	0.006202	0.006858	0.008899	0.009219	0.01203	0.006818	0.00801	0.007039
Adenosine	NA	NA	0.1069	0.1098	NA	NA	0.4504	0.4884	0.1007	0.09103	0.001673	0.01195	0.01097	0.008925	0.0135	0.009633	0.008739	0.02174	0.009658	0.05928	0.00125	0.01365	0.007866	0.007366	0.01014	0.02301	0.005375	0.007644	0.003987	0.02645	0.01707	0.004733	0.0005586	0.005867	0.005345	0.006184	0.007957	0.01279	0.002932	0.008356	0.009391
Arsenobetaine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0.005906	0.005881	0.006097	0.00596	0.005929	0.005962	0.004312	0.002925	0.00484	0.003885	0.008107	0.006217	0.002639	0.004503	0.007318	0.004615	0.005606	0.005721	0.004869	0.005063	0.004478	0.008585	0.007991	0.008611	0.00405	0.005477	0.006952	0.006359	0.009135	0.01139
Carnitine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.001284	0.01298	0.01303	0.01182	0.0121	0.01263	0.01248	0.02296	0.01346	0.03741	0.006283	0.01984	0.009849	0.01372	0.01504	0.01967	0.006144	0.007471	0.008212	0.00887	0.01024	0.00922	0.01001	0.008368	0.0085	0.008051	0.01352	0.02105	0.007015	0.01118	0.01363
Citrulline	0.4621	0.3577	0.3784	0.3129	0.0003881	0	0.0329	0.02173	0.03151	0.01979	0.006638	0.02387	0.01791	0.01632	0.02437	0.02	0.0212	0.0409	0.02865	0.03893	0.01403	0.03994	0.01592	0.02134	0.02916	0.0334	0.01339	0.01462	0.01347	0.01579	0.01417	0.03014	0.01977	0.01734	0.02924	0.01285	0.02047	0.0245	0.01176	0.01641	0.02003
Creatine	NA	NA	0.1824	0.2554	NA	NA	0.004355	0.005298	0.004456	0.005439	0.0007822	0.006504	0.006313	0.007055	0.009368	0.01037	0.0124	0.01402	0.004123	0.003435	0.003022	0.02075	0.006159	0.007942	0.004471	0.004544	0.002874	0.01004	0.006922	0.002569	0.01387	0.001553	0.003298	0.004332	0.003592	0.004318	0.003422	0.01952	0.001219	0.004106	0.005186
Cytidine	NA	NA	0.02766	0.02526	NA	NA	0.3853	0.4053	0.02803	0.02545	0.0001119	0.004357	0.003668	0.003673	0.003849	0.002918	0.003049	0.007603	0.003319	0.006211	0.002041	0.01758	0.002164	0.003603	0.004786	0.006885	0.001696	0.002283	0.001913	0.003629	0.00349	0.002233	0.001706	0.001586	0.001897	0.002666	0.00607	0.006575	0.00114	0.002885	0.002948
Deoxyadenosine	0	NA	0.02444	0.03311	77.94	NA	0.4166	0.5014	0.02491	0.03038	0.0001428	0.001072	0.001214	0.001199	0.001369	0.001158	0.001209	0.001606	0.001021	0.000935	3.835e-05	0.0008239	0.0008572	0.0004805	0.0009016	0.001015	0.0005238	0.0006971	0.0003265	0.01297	0.002576	0.0004864	8.204e-05	0.0007025	0.0005546	0.001154	0.0005449	0.001028	0.0006263	0.001027	0.0006962
(Dimethylsulfonio)acetate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.005477	0.06373	0.06532	0.05806	0.06484	0.06259	0.06198	0.2382	0.09943	0.108	0.01741	0.06276	0.02861	0.1099	0.1215	0.1495	0.01643	0.02418	0.01864	0.03308	0.05505	0.04066	0.0228	0.01502	0.01469	0.04626	0.1111	0.1166	0.01295	0.02994	0.03857
Dimethylsulfoniopropionate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.01296	0.3025	0.2965	0.2591	0.3056	0.3182	0.319	0.1154	0.1528	0.516	0.2989	0.2893	0.1126	0.7708	0.7746	0.5039	0.1296	0.1019	0.2518	0.1855	0.2334	0.182	0.444	0.119	0.1353	0.2126	0.4389	0.3908	0.1712	0.2871	0.2861
Ectoine	NA	NA	0.01374	0.01367	NA	NA	0.9207	0.9692	0.01302	0.01282	0.002419	0.009182	0.009245	0.008743	0.009403	0.00939	0.008963	0.01358	0.00721	0.01446	0.00696	0.02163	0.008443	0.008011	0.009019	0.0117	0.007049	0.009267	0.008448	0.005914	0.005691	0.006105	0.01011	0.009457	0.009267	0.004455	0.006461	0.007438	0.004979	0.01119	0.01323
sn-Glycero-3-phosphocholine	10.37	8.309	0.3239	0.3366	NA	NA	0.06858	0.05365	0.06324	0.05629	0.006744	0.03798	0.0341	0.03664	0.02832	0.03649	0.03207	0.05221	0.04002	0.05283	0.00814	0.06321	0.04191	0.04292	0.03219	0.04871	0.0253	0.03973	0.02383	0.01111	0.01706	0.0226	0.01308	0.0214	0.026	0.02287	0.03879	0.02814	0.01284	0.02743	0.03055
Glycine	0.442	0.2971	0.6303	0.4788	0.002213	0	0.2805	0.2155	0.2992	0.1698	0.07723	1.566	1.21	0.9624	1.542	1.301	1.195	0.6805	0.4735	10.69	0.6388	5.388	0.5805	0.8861	0.8831	4.988	0.416	0.5928	0.8057	1.947	0.8726	0.4804	0.5057	0.6744	0.373	0.3546	0.8057	1.625	0.3118	0.3883	0.5451
Betaine	NA	NA	1.384	1.473	NA	NA	0.8988	0.9081	0.8779	0.8918	0.02305	0.8071	0.8052	0.7974	0.8205	0.8027	0.812	0.8927	0.5487	3.029	0.4654	1.542	0.7768	0.6117	0.7958	1.695	0.5771	0.8843	0.7636	0.3433	0.348	0.3841	0.5817	0.5065	0.5926	0.3841	0.5608	0.7772	0.3825	0.6783	0.8163
Gonyol	0	0	1.8	1.759	0.4882	0.5614	2.377	2.188	1.981	1.943	0.01768	0.2711	0.2496	0.272	0.5133	0.4701	0.6563	1.178	0.4816	0.4934	0.06327	0.2298	0.1864	0.4626	0.439	0.4768	0.0799	0.1064	0.179	0.1441	0.1644	0.1866	0.1357	0.09708	0.1299	0.2568	0.5472	0.3867	0.05194	0.1673	0.227
Guanine	NA	2.977	0.6336	0.6242	NA	NA	1.319	1.407	0.6246	0.6494	0.007821	0.7178	0.7215	0.709	0.7141	0.7179	0.7335	1.033	0.7887	0.914	0.7922	1.261	1.166	0.6613	0.7751	0.6274	0.8736	0.8625	0.6713	0.2403	0.3564	0.3513	0.9873	0.5815	0.6752	0.3371	0.4684	0.5072	0.5233	0.8168	0.9643
Guanosine	NA	NA	0.04695	0.04607	NA	NA	0.4173	0.5424	0.03629	0.04465	0.0001457	0.003366	0.003255	0.003028	0.003551	0.003328	0.002278	0.005626	0.004224	0.005203	0.002745	0.01147	0.002722	0.002712	0.007436	0.005275	0.002185	0.001847	0.00204	0.004987	0.003631	0.001821	0.001396	0.003033	0.001202	0.00232	0.005374	0.008231	0.002194	0.002946	0.003525
Homarine	NA	NA	0.04529	0.04277	NA	NA	0.0614	0.05908	0.04037	0.03787	0.008353	0.05531	0.05749	0.0549	0.0553	0.05562	0.05723	0.02603	0.02185	0.492	0.01439	0.04573	0.03465	0.03552	0.09264	0.2177	0.01417	0.02796	0.03034	0.02557	0.01406	0.02224	0.01526	0.01535	0.01419	0.01391	0.04136	0.0502	0.02045	0.0346	0.03379
Hydroxyisoleucine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.007206	0.2606	0.2765	0.2552	0.2657	0.2538	0.27	0.4424	0.2712	0.3979	0.156	0.3656	0.2237	0.2279	0.4426	0.5792	0.1627	0.2128	0.1822	0.2001	0.2129	0.1971	0.2165	0.1858	0.1937	0.162	0.2615	0.4057	0.1469	0.2504	0.2691
Hypoxanthine	NA	NA	0.01455	0.01492	NA	NA	0.3731	0.3884	0.01302	0.0136	0.000404	0.008625	0.0095	0.008366	0.009479	0.01026	0.008769	0.01459	0.006276	0.01884	0.005564	0.03059	0.005188	0.004722	0.005315	0.05041	0.005549	0.004155	0.005399	0.01886	0.00628	0.004856	0.003806	0.003037	0.003521	0.00337	0.004817	0.008999	0.002576	0.004578	0.006901
Alanine	NA	NA	0.2658	0.3269	NA	NA	0.07158	0.07216	0.0833	0.07884	0.01936	0.05923	0.05991	0.06038	0.05925	0.06251	0.07247	0.06255	0.04086	0.1408	0.0504	0.0771	0.07871	0.05855	0.04969	0.09164	0.03051	0.068	0.0336	0.06045	0.05895	0.0626	0.04898	0.03761	0.05186	0.05155	0.05358	0.08314	0.03737	0.0503	0.04847
Arginine	0.3751	0.3259	0.5468	0.494	0.002418	0	0.2037	0.1514	0.2225	0.1783	0.01254	0.3683	0.2864	0.3027	0.3261	0.2878	0.3136	0.133	0.1043	4.446	0.0891	0.723	0.1328	0.1857	0.2221	1.214	0.07434	0.1309	0.1248	0.1975	0.05686	0.06557	0.09986	0.1065	0.09488	0.05549	0.1593	0.3105	0.05229	0.09121	0.1302
Asparagine	24.65	NA	0.4919	0.5036	0	NA	0.06299	0.06169	0.06501	0.06138	0.005057	0.03845	0.03171	0.0335	0.03413	0.03739	0.0379	0.06051	0.03025	0.05891	0.02828	0.09482	0.04582	0.01787	0.02445	0.04453	0.01729	0.02994	0.02402	0.02179	0.02086	0.01994	0.05821	0.03194	0.03788	0.0104	0.03657	0.03729	0.01778	0.04017	0.06287
Aspartic acid	0.3885	0.3041	0.7127	0.5294	0	0	0.3546	0.2577	0.3619	0.2403	0.03039	0.3586	0.2871	0.2711	0.3511	0.3071	0.2955	0.7368	0.5113	0.8562	0.2038	0.6704	0.2155	0.2426	0.475	0.589	0.1444	0.151	0.157	0.2883	0.2633	0.3486	0.2489	0.1995	0.1781	0.2017	0.4427	0.3885	0.1228	0.1934	0.285
Glutamic acid	25.37	NA	2.368	2.279	74.96	NA	1.874	1.773	1.785	1.732	0.08282	0.773	0.7181	0.6563	0.6984	0.7498	0.7396	1.13	0.7719	0.7951	0.5944	1.221	0.7248	0.8741	0.8235	0.881	0.5889	0.7063	0.5297	0.6684	0.5276	0.5148	0.814	0.7055	0.6567	0.4317	0.7193	0.6769	0.6328	0.8228	1.125
Glutamine	28.61	NA	1.274	1.212	0.05278	NA	0.7393	0.7182	0.7792	0.7314	0.05244	0.3788	0.3199	0.2886	0.3529	0.348	0.3203	1.127	0.6447	0.9122	0.06502	0.2032	0.1148	0.2688	0.4022	0.4486	0.06541	0.08436	0.07094	0.4709	0.4883	0.4588	0.1378	0.1038	0.1104	0.2682	0.5088	0.4698	0.06697	0.0956	0.1657
Histidine	9.641	9.07	0.2641	0.3297	NA	NA	0.02373	0.02395	0.02063	0.01995	0.009091	0.01583	0.0152	0.01428	0.01495	0.01854	0.01681	0.01362	0.01037	0.02663	0.01165	0.02003	0.01608	0.01315	0.01305	0.02529	0.009789	0.01239	0.01025	0.01327	0.01239	0.01916	0.01366	0.00925	0.01764	0.01311	0.01266	0.02388	0.009171	0.01147	0.01571
Homoserine	0.4339	0.3412	0.3497	0.3056	0.001068	0.0002294	0.01006	0.006389	0.007773	0.007537	0.0004496	0.001017	0.000739	0.0004102	0.006842	0.008563	0.01422	0.0008593	0.0004142	0.0006461	0.0007239	0.002062	9.733e-05	0.001115	0.0006503	0.0002947	0.0004145	0.0008628	0.0005825	0.0003794	0.0002988	0.0002321	0.0006836	0.000805	0.0003697	3.598e-05	0.001353	0.002095	0.0001235	0.0003823	0.0001582
Isoleucine	NA	NA	0.7899	0.8417	NA	NA	0.3395	0.3208	0.3264	0.3077	0.01422	0.1781	0.1641	0.1688	0.1398	0.1733	0.1847	0.2215	0.1584	0.212	0.08164	0.2092	0.115	0.1732	0.2362	0.383	0.094	0.1263	0.1158	0.141	0.1334	0.1557	0.09507	0.1069	0.1167	0.1101	0.1881	0.2566	0.09317	0.1482	0.2055
Leucine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.009309	0.1766	0.1707	0.1588	0.1814	0.1731	0.1714	0.2979	0.1814	0.2239	0.0825	0.2172	0.1135	0.176	0.2124	0.3668	0.09694	0.129	0.1115	0.1387	0.1374	0.1483	0.1206	0.1026	0.1125	0.1052	0.1987	0.2839	0.09849	0.159	0.2015
Lysine	NA	NA	0.7272	0.6761	NA	NA	0.1847	0.2187	0.2305	0.3072	0.006295	0.1221	0.1133	0.1135	0.09796	0.1257	0.1227	0.1581	0.06606	0.2421	0.0685	0.1062	0.1209	0.08164	0.08533	0.1322	0.08592	0.1154	0.06427	0.1176	0.1004	0.1111	0.08524	0.05723	0.09417	0.09177	0.1296	0.212	0.03351	0.09205	0.131
Methionine	59.49	NA	0.4425	0.5585	0.05996	NA	0.03672	0.03358	0.03666	0.04141	0.0003601	0.00494	0.004449	0.004583	0.004894	0.00451	0.003319	0.01175	0.005951	0.01762	0.0006772	0.01172	0.002631	0.001594	0.003588	0.007186	0.001373	0.003898	0.002808	0.005601	0.003522	0.00186	0	0.002112	0.001839	0.001866	0.009739	0.01437	0.001049	0.001268	0.003528
Methionine sulfoxide	16.97	15.9	0.2699	0.2958	NA	NA	0.01334	0.009624	0.0105	0.01012	0	0.003388	0.003182	0.00254	0.003174	0.003259	0.001602	0.003661	0.0007518	0.01059	0.0008189	0.005509	0.002118	0.002647	0.002329	0.008907	0.001656	0.0009647	0.0005607	0.001516	0.002306	0.002367	0.0008885	0.0007186	0.000553	0.001374	0.003937	0.01011	0.0001279	0.001436	0.003383
Ornithine	0.5737	0.4561	0.4924	0.3717	0.01979	0.003123	0.0493	0.02727	0.03797	0.02618	0.03392	0.05149	0.04271	0.04277	0.07284	0.05643	0.06664	0.02799	0.02546	0.06072	0.04696	0.02663	0.04975	0.03484	0.0443	0.05634	0.02924	0.04198	0.05728	0.05386	0.019	0.093	0.03388	0.02216	0.04245	0.04876	0.03794	0.04348	0.03617	0.02047	0.04084
Proline	25.7	NA	0.4757	0.542	0.1187	NA	0.07088	0.07107	0.06966	0.07058	0.02099	0.05076	0.05058	0.051	0.04955	0.05155	0.05179	0.03657	0.03192	0.09422	0.02635	0.1104	0.0441	0.03038	0.03699	0.1123	0.03608	0.1127	0.0342	0.04668	0.03972	0.05145	0.04012	0.02328	0.03916	0.03803	0.04388	0.07125	0.0244	0.04222	0.04209
Serine	0.3802	0.2885	0.4506	0.3417	0	0.0006644	0.08981	0.06654	0.09121	0.06103	0.08074	0.115	0.09668	0.08406	0.1155	0.09607	0.09373	0.07055	0.0524	0.2341	0.0981	0.2125	0.0982	0.06688	0.1163	0.157	0.06516	0.08024	0.08223	0.1091	0.09427	0.2309	0.1172	0.06508	0.1106	0.1038	0.1092	0.1502	0.05489	0.05648	0.09462
Threonine	0.3935	0.3042	0.4573	0.3641	0.002112	0.0004051	0.1066	0.07478	0.1119	0.06947	0.009627	0.04701	0.04102	0.0352	0.04828	0.04307	0.03723	0.05925	0.02898	0.07508	0.03867	0.1353	0.05212	0.02983	0.04646	0.05879	0.04852	0.05168	0.06362	0.01844	0.01928	0.02932	0.0485	0.03883	0.04262	0.01918	0.05273	0.06027	0.01704	0.03619	0.06079
Tyrosine	0.4261	0.3687	0.4285	0.3754	0.004241	0.002649	0.07925	0.06971	0.09099	0.07286	0.00533	0.0871	0.05886	0.0939	0.06089	0.09725	0.09575	0.1095	0.08397	0.1604	0.07146	0.2437	0.07801	0.1011	0.08804	0.1148	0.0449	0.06142	0.06479	0.06528	0.05671	0.05436	0.05123	0.05143	0.08599	0.06882	0.1031	0.115	0.03667	0.08531	0.09285
Valine	0.3425	0.3451	0.5568	0.3877	0.01483	0.01173	0.1437	0.1412	0.09174	0.2128	0.04256	0.09903	0.09557	0.08876	0.1107	0.02067	0.2147	0.0427	0.06564	0.4253	0.131	0.2096	0.125	0.02521	0.166	0.2248	0.0494	0.08154	0.06129	0.09688	0.05795	0.09872	0.1042	0.005204	0.1347	0.06655	0.1232	0.1198	0.003662	0.084	0.1826
Melamine	2.306e-05	1.798e-05	0.0009066	0.0008739	0.2965	0.3365	0.319	0.3227	0.0008193	0.0008766	0.006133	0.003952	0.003492	0.004669	0.004323	0.003491	0.00465	0.001037	0.00608	0.001327	0.001182	0.000603	0.002691	0.0005267	0.000574	0.0004426	0.0002967	0.0003662	0.0007105	0.009645	0.004462	0.01229	0.007046	0.002709	0.003874	0.002319	0.0008477	0.00786	0.00266	0.002644	0.02081
N-Acetyl-mannosamine	36.48	9.003	0.4249	0.4427	0.002592	0	0.005218	0.0038	0.00443	0.003877	8.073e-05	0.001891	0.001967	0.001251	0.001997	0.001739	0.002022	0.00412	0.001976	0.003628	0.001491	0.003118	0.00176	0.002188	0.003567	0.003394	0.001509	0.000807	0.0008073	0.001597	0.00183	0.002002	0.002755	0.002288	0.001161	0.0006158	0.001685	0.002061	0.001285	0.001868	0.003178
N-6-Trimethyllysine	0	0	0.00442	0.002696	0.2838	0.2572	0.3585	0.2888	0.004593	0.002702	1.819e-05	0.0023	0.001769	0.001818	0.001801	0.001583	0.001465	0.001907	0.001415	0.003648	0.001404	0.01067	0.001842	0.001777	0.001693	0.002853	0.001437	0.001744	0.001697	0.00109	0.0007306	0.00101	0.001272	0.001289	0.001209	0.00116	0.002053	0.004304	0.0007301	0.00128	0.001686
N6-Acetyllysine	0.5098	0.412	0.3512	0.2902	0.0001771	0	0.001578	0.0008273	0.000867	0.0005581	8.7e-05	0.00149	0.001001	0.00258	0.0001211	0.002794	0.003306	0.003843	0.0008773	0.002896	0.001345	0.00349	0.002599	0.002344	0.001973	0.002686	0.001526	0.002325	0.002184	0.00154	0.001819	0.00178	0.002699	0.003434	0.003403	0.001318	0.003389	0.002953	0.001964	0.004769	0.005
N6-Methyladenine	5.447e-06	5.684e-05	1.506e-05	2.81e-05	0.2868	0.3435	0.3065	0.3336	1.59e-05	7.117e-05	1.055e-05	4.236e-05	3.365e-05	5.287e-05	4.596e-05	7.632e-05	5.848e-05	2.449e-05	4.719e-05	3.385e-05	3.171e-05	8.907e-05	5.878e-05	4.747e-05	4.29e-05	1.721e-05	6.459e-05	3.929e-05	3.133e-05	3.384e-05	4.858e-05	2.413e-05	2.544e-05	6.954e-05	9.063e-05	9.25e-05	6.971e-05	4.99e-05	3.717e-05	6.701e-05	4.783e-05
Nicotinic acid	0	0	0.0168	0.01213	0.332	0.3027	0.3521	0.3164	0.01699	0.01154	0	0.005422	0.004613	0.003783	0.006016	0.003573	0.00338	0.009967	0.00524	0.01728	0.0008056	0.006938	0.002672	0.006338	0.006328	0.01567	0.001997	0.006191	0.001473	0.001623	0.001609	0.02565	0.002425	0.001349	0.001034	0.00134	0.003752	0.006307	0.0005778	0.002068	0.002002
CAR 2:0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.001729	0.002095	0.002074	0.002014	0.002352	0.002025	0.001783	0.002113	0.001092	0.006241	0.0008674	0.002392	0.001098	0.001467	0.0014	0.003252	0.0009712	0.001233	0.001186	0.001701	0.001063	0.0009523	0.002294	0.002161	0.002241	0.0008532	0.001337	0.006711	0.001261	0.001596	0.002252
Proline betaine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.0003464	0.007912	0.008194	0.007965	0.008824	0.008406	0.008436	0.01244	0.008598	0.01245	0.003641	0.01077	0.005354	0.008083	0.01475	0.02514	0.00411	0.005644	0.005318	0.006147	0.005788	0.005754	0.005096	0.004075	0.004883	0.005067	0.007827	0.01109	0.00443	0.006025	0.007285
Sarcosine	0.01039	0.007272	0.02136	0.01135	0.7338	0.6166	0.3835	0.2828	0.01538	0.01095	0.000107	0.01518	0.02338	0.01327	0.02209	0.0205	0.0272	0.02843	0.01421	0.03496	0.01414	0.04958	0.02	0.03611	0.02039	0.06766	0.008257	0.01414	0.01426	0.01755	0.01709	0.01844	0.01104	0.007866	0.01089	0.0175	0.02844	0.02255	0.01135	0.01148	0.01212
Trigonelline	NA	NA	0.11	0.1228	NA	NA	0.06963	0.06446	0.05299	0.05282	0.001857	0.04431	0.04345	0.04439	0.04203	0.04319	0.04547	0.05203	0.03935	0.1659	0.01508	0.05507	0.032	0.04331	0.06587	0.1097	0.01575	0.02551	0.01986	0.04779	0.04216	0.04333	0.01797	0.01959	0.0221	0.03289	0.04277	0.06394	0.02188	0.02824	0.03588
Trimethylamine N-oxide	NA	NA	0.4953	0.5455	NA	NA	0.04926	0.04694	0.04509	0.04194	0.004457	1.027	1.04	0.9738	1.134	1.088	1.075	0.2263	0.2292	6.207	0.1979	1.44	0.4076	0.5999	0.966	3.426	0.1431	0.3527	0.2829	0.6494	0.2359	0.214	0.1808	0.253	0.2356	0.2007	0.268	1.452	0.1825	0.195	0.3965
Turicine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.0003035	0.009618	0.01014	0.009707	0.00967	0.009558	0.009303	0.01942	0.01037	0.0177	0.004553	0.01353	0.006683	0.009565	0.01575	0.02429	0.004447	0.007181	0.005801	0.006355	0.006807	0.006115	0.009083	0.007091	0.007591	0.005762	0.01096	0.01367	0.005004	0.009158	0.01049
beta-Alanine	0.001981	0.00159	0.02586	0.01648	0.3291	0.3084	0.3659	0.3338	0.03524	0.02448	0.006242	0.08164	0.05228	0.07206	0.08827	0.07518	0.08635	0.07843	0.04796	0.08244	0.03161	0.1628	0.05331	0.1134	0.0995	0.04862	0.03509	0.09019	0.1494	0.04407	0.1451	0.02671	0.04838	0.109	0.04054	0.05555	0.05904	0.2165	0.02469	0.08339	0.05445
beta-Alaninebetaine	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.003732	0.09569	0.09817	0.09239	0.09509	0.09892	0.09729	0.2173	0.1124	0.1519	0.04661	0.1424	0.06697	0.1022	0.1079	0.1454	0.05683	0.06859	0.07133	0.07049	0.07491	0.069	0.09852	0.07872	0.08722	0.0609	0.11	0.1201	0.0538	0.1049	0.1267
Isoglutamic acid	NA	NA	NA	NA	NA	NA	0.8027	0.8468	0.08486	0.06073	0.0008284	0.0365	0.03262	0.0328	0.03668	0.04128	0.04376	0.0261	0.01556	0.01719	0.04197	0.1028	0.05452	0.01147	0.02109	0.01874	0.0658	0.06103	0.0516	0.01317	0.01613	0.007355	0.05981	0.07114	0.05123	0.01081	0.01738	0.0137	0.01545	0.04515	0.04184
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	stan_mz	stan_rt_expected	which_standard_mix	concentration_added	kegg_id
(3-Carboxypropyl)trimethylammonium	C7H16NO2	146.118104	9.91	Mix1	4	cpd:C01181
2-O-alpha-D-Glucosylglycerol	C9H18O8	255.107995	10.1	Mix2	4	cpd:C11546
4-Aminopentanoic acid	C4H9NO2	104.071154	11.155	Mix1	4	cpd:C00334
5-Hydroxyectoine	C6H10N2O3	159.076968	11.07	Mix2	0.1	cpd:C16432
Acetylcholine	C7H16NO2	146.118104	13.37	Mix2	4	cpd:C01996
Adenine	C5H5N5	136.06232	4.72	Mix1	4	cpd:C00147
Adenosine	C10H13N5O4	268.10458	4.46	Mix2	4	cpd:C00212
Arsenobetaine	C5H11AsO2	179.005326	7.06	Mix2	4	cpd:C19331
Carnitine	C7H15NO3	162.113019	10.21	Mix1	1	cpd:C00487
Citrulline	C6H13N3O3	176.103517	12.21	Mix1	4	cpd:C00327
Creatine	C4H9N3O2	132.077302	11.34	Mix1	4	cpd:C00300
Cytidine	C9H13N3O5	244.093347	8.55	Mix2	4	cpd:C00475
Deoxyadenosine	C10H13N5O3	252.109665	3.44	Mix2	4	cpd:C00559
(Dimethylsulfonio)acetate	C4H9O2S	121.032327	8.39	Mix2	4	cpd:C03392
Dimethylsulfoniopropionate	C5H10O2S	135.047977	9.325	Mix2	4	cpd:C04022
Ectoine	C6H10N2O2	143.082053	9.25	Mix2	8	cpd:C06231
sn-Glycero-3-phosphocholine	C8H21NO6P	258.110652	10.86	Mix1	4	cpd:C00670
Glycine	C2H5NO2	76.039854	11.51	Mix1	4	cpd:C00037
Betaine	C5H11NO2	118.086804	7.86	Mix1	4	cpd:C00719
Gonyol	C7H14O3S	179.074191	10.74	Mix2	4	NA
Guanine	C5H5N5O	152.057235	8.61	Mix2	4	cpd:C00242
Guanosine	C10H13N5O5	284.099495	9.06	Mix2	4	cpd:C00387
Homarine	C7H7NO2	138.055503	6.19	Mix2	4	NA
Hydroxyisoleucine	C6H13NO3	148.097369	8.34	Mix2	4	cpd:C20802
Hypoxanthine	C5H4N4O	137.046336	5.51	Mix2	4	cpd:C00262
Alanine	C3H7NO2	90.055504	11.3	Mix1	4	cpd:C00041
Arginine	C6H14N4O2	175.119501	17.93	Mix1	4	cpd:C00062
Asparagine	C4H8N2O3	133.061318	11.86	Mix1	4	cpd:C00152
Aspartic acid	C4H7NO4	134.045334	12.86	Mix1	4	cpd:C00049
Glutamic acid	C5H9NO4	148.060984	12.41	Mix1	4	cpd:C00025
Glutamine	C5H10N2O3	147.076968	11.7	Mix1	4	cpd:C00064
Histidine	C6H9N3O2	156.077302	11.45	Mix1	4	cpd:C00135
Homoserine	C4H9NO3	120.066069	11.32	Mix1	4	cpd:C00263
Isoleucine	C6H13NO2	132.102454	8.17	Mix1	4	cpd:C00407
Leucine	C6H13NO2	132.102454	7.63	Mix1	4	cpd:C00123
Lysine	C6H14N2O2	147.113353	17.5	Mix1	4	cpd:C00047
Methionine	C5H11NO2S	150.058876	7.96	Mix1	4	cpd:C00073
Methionine sulfoxide	C5H11NO3S	166.053791	9.73	Mix1	4	cpd:C02989
Ornithine	C5H12N2O2	133.097703	16.79	Mix1	5	cpd:C00077
Proline	C5H9NO2	116.071154	9.49	Mix1	4	cpd:C00148
Serine	C3H7NO3	106.050419	11.86	Mix1	4	cpd:C00065
Threonine	C4H9NO3	120.066069	10.92	Mix1	4	cpd:C00188
Tyrosine	C9H11NO3	182.081719	9.76	Mix1	4	cpd:C00082
Valine	C5H11NO2	118.086804	9.09	Mix1	4	cpd:C00183
Melamine	C3H6N6	127.073219	6.68	Mix2	4	cpd:C08737
N-Acetyl-mannosamine	C7H11NO5	190.071549	11.84	Mix1	4	cpd:C00624
N-6-Trimethyllysine	C9H20N2O2	189.160303	17.14	Mix2	4	cpd:C03793
N6-Acetyllysine	C8H16N2O3	189.123918	9.71	Mix1	4	cpd:C02727
N6-Methyladenine	C6H7N5	150.07797	3.97	Mix2	4	cpd:C08434
Nicotinic acid	C6H5NO2	124.039854	2.68	Mix2	4	cpd:C00253
CAR 2:0	C9H17NO4	204.123584	7.22	Mix1	4	cpd:C02571
Proline betaine	C7H13NO2	144.102454	7.18	Mix1	0.5	cpd:C10172
Sarcosine	C3H7NO2	90.055504	10.6	Mix2	4	cpd:C00213
Trigonelline	C7H7NO2	138.055503	8.36	Mix1	0.5	cpd:C01004
Trimethylamine N-oxide	C3H9NO	76.076239	6.59	Mix1	4	cpd:C01104
Turicine	C7H13NO3	160.097369	8.48	Mix2	4	cpd:C21513
beta-Alanine	C3H7NO2	90.055504	11.39	Mix2	4	cpd:C00099
beta-Alaninebetaine	C6H13NO2	132.1018	9.38	Mix2	4	cpd:C08263
Isoglutamic acid	C5H9NO4	148.060984	11.9	Mix2	4	NA
METABOLITES_END
#END