#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