#METABOLOMICS WORKBENCH ReginaLionheart_20220810_094313 DATATRACK_ID:3402 STUDY_ID:ST002266 ANALYSIS_ID:AN003703 VERSION 1 CREATED_ON 09-22-2022 #PROJECT PR:PROJECT_TITLE Kīlauea lava fuels phytoplankton bloom in the North Pacific Ocean - study of PR:PROJECT_TITLE particulate metabolites PR:PROJECT_TYPE Marine Metabolomics PR:PROJECT_SUMMARY From June to August 2018, the eruption of the Kīlauea volcano on the island of PR:PROJECT_SUMMARY Hawai‘i injected millions of cubic meters of molten lava into the PR:PROJECT_SUMMARY nutrient-poor waters of the North Pacific Subtropical Gyre. The lava-impacted PR:PROJECT_SUMMARY seawater was characterized by high concentrations of metals and nutrients that PR:PROJECT_SUMMARY stimulated phytoplankton growth, resulting in an extensive plume of chlorophyll PR:PROJECT_SUMMARY a that was detectable by satellite. Samples for particulate metabolites were PR:PROJECT_SUMMARY collected from different stations surrounding the lava flowing into the ocean to PR:PROJECT_SUMMARY see how marine microorganisms respond to exogenous inputs of nutrients and PR:PROJECT_SUMMARY metals. PR:INSTITUTE University of Washington PR:DEPARTMENT School of Oceanography PR:LABORATORY Ingalls Lab PR:LAST_NAME Lionheart PR:FIRST_NAME Regina PR:ADDRESS 1400 NE Campus Parkway, Seattle, Washington, 98195, USA PR:EMAIL regina16@uw.edu PR:PHONE 2062216750 PR:FUNDING_SOURCE Simons Foundation PR:PUBLICATIONS Wilson et al., Science September 2019 PR:DOI http://dx.doi.org/10.21228/M8JQ4M #STUDY ST:STUDY_TITLE Kīlauea lava fuels phytoplankton bloom in the North Pacific Ocean - study of ST:STUDY_TITLE particulate metabolites ST:STUDY_TYPE Study of particulate metabolites in phytoplankton blooms. ST:STUDY_SUMMARY These data are relative concentrations of targeted metabolites measured in ST:STUDY_SUMMARY particulate matter collected from near the Island of Hawai’i in July 2018 ST:STUDY_SUMMARY during the Kilauea eruption. Six stations were sampled, with station 2 ST:STUDY_SUMMARY representing the most geothermally impacted station closest to the lava entry. ST:STUDY_SUMMARY Station 6 was the most oligotrophic station. The particulate metabolites show ST:STUDY_SUMMARY evidence of altered community composition and metabolism at the geothermally ST:STUDY_SUMMARY impacted station. This station was within a phytoplankton bloom. The bloom was ST:STUDY_SUMMARY stimulated by lava heating deep seawater and driving upwelling, which then ST:STUDY_SUMMARY provided nutrients for diatom growth. See Wilson and Hawco, et. al. 2019 (DOI: ST:STUDY_SUMMARY 10.1126/science.aax4767) for a complete description of sample collection, ST:STUDY_SUMMARY phytoplankton bloom dynamics, and chemical modifications of seawater due to the ST:STUDY_SUMMARY eruption. Metabolites with high concentration (relative abundance per L of ST:STUDY_SUMMARY seawater) in the geothermally impacted station (St 2) compared to the other ST:STUDY_SUMMARY stations were: cytosine, hydroxyectoine, adenine, adenosine, thymine, glutamic ST:STUDY_SUMMARY acid, ectoine, deoxyadenosine, UDP-glucosamine, and guanosine. After normalizing ST:STUDY_SUMMARY to the particulate carbon concentration at each station, guanosine, glutamic ST:STUDY_SUMMARY acid, hydroxyectoine, ectoine, adenosine, deoxyadenosine, and UDP-glucosamine ST:STUDY_SUMMARY were enriched in the geothermally impacted station relative to other stations. ST:STUDY_SUMMARY Ectoine was the metabolite with the largest change between St 2 and St 6, ST:STUDY_SUMMARY regardless of normalization to L of seawater or to moles of particulate carbon, ST:STUDY_SUMMARY with dramatically higher concentrations in the geothermally impacted waters. ST:STUDY_SUMMARY Except for glutamic and proline, particulate amino acids were generally in ST:STUDY_SUMMARY higher concentrations in the oligotrophic station. ST:INSTITUTE University of Washington ST:DEPARTMENT School of Oceanography ST:LABORATORY Ingalls Lab ST:LAST_NAME Lionheart ST:FIRST_NAME Regina ST:ADDRESS 1400 NE Campus Parkway, Seattle, Washington, 98195, USA ST:EMAIL regina16@uw.edu ST:PHONE 2062216750 ST:SUBMIT_DATE 2022-08-10 #SUBJECT SU:SUBJECT_TYPE Water sample #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Smp_S2C2D5_A Sampling_Date:7/13/2018 | Latitude:19.415 | Longitude:154.8416667 | Station:S2 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S2C2D5_A;181004_Smp_S2C2D5_A;181008_Smp_S2C2D5_A; Notes=Sampled filtrate (1L) SUBJECT_SAMPLE_FACTORS - Smp_S2C2D5_B Sampling_Date:7/13/2018 | Latitude:19.415 | Longitude:154.8416667 | Station:S2 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S2C2D5_B;181004_Smp_S2C2D5_B;181008_Smp_S2C2D5_B; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S2C2D5_C Sampling_Date:7/13/2018 | Latitude:19.415 | Longitude:154.8416667 | Station:S2 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S2C2D5_C;181004_Smp_S2C2D5_C;181008_Smp_S2C2D5_C; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S5C1D5_A Sampling_Date:7/14/2018 | Latitude:19.09666667 | Longitude:154.505 | Station:S5 | Cast:C1 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S5C1D5_A;181004_Smp_S5C1D5_A;181008_Smp_S5C1D5_A; Notes=Sampled filtrate (1L) SUBJECT_SAMPLE_FACTORS - Smp_S5C1D5_B Sampling_Date:7/14/2018 | Latitude:19.09666667 | Longitude:154.505 | Station:S5 | Cast:C1 | Depth:5 | sample_vol_filtered_L:9 RAW_FILE_NAME=181004_Smp_S5C1D5_B;181004_Smp_S5C1D5_B;181008_Smp_S5C1D5_B; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S4C2D5_A Sampling_Date:7/14/2018 | Latitude:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S4C2D5_A;181004_Smp_S4C2D5_A;181008_Smp_S4C2D5_A; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S4C2D5_B Sampling_Date:7/14/2018 | Latitude:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S4C2D5_B;181004_Smp_S4C2D5_B;181008_Smp_S4C2D5_B; Notes=Sampled filtrate (1L) SUBJECT_SAMPLE_FACTORS - Smp_S4C2D5_C Sampling_Date:7/14/2018 | Latitude:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S4C2D5_C;181004_Smp_S4C2D5_C;181008_Smp_S4C2D5_C; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S3TF_A Sampling_Date:7/14/2018 | Latitude:19.435 | Longitude:154.7933333 | Station:S3 | Cast:TF | Depth:1 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S3TF_A;181004_Smp_S3TF_A;181008_Smp_S3TF_A; Notes=from tow fish SUBJECT_SAMPLE_FACTORS - Smp_S6C3D5_A Sampling_Date:7/15/2018 | Latitude:18.695 | Longitude:154.5233333 | Station:S6 | Cast:C3 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S6C3D5_A;181004_Smp_S6C3D5_A;181008_Smp_S6C3D5_A; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S6C3D5_B Sampling_Date:7/15/2018 | Latitude:18.695 | Longitude:154.5233333 | Station:S6 | Cast:C3 | Depth:5 | sample_vol_filtered_L:10 RAW_FILE_NAME=181004_Smp_S6C3D5_B;181004_Smp_S6C3D5_B;181008_Smp_S6C3D5_B; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S6C3D5_C Sampling_Date:7/15/2018 | Latitude:18.695 | Longitude:154.5233333 | Station:S6 | Cast:C3 | Depth:5 | sample_vol_filtered_L:9 RAW_FILE_NAME=181004_Smp_S6C3D5_C;181004_Smp_S6C3D5_C;181008_Smp_S6C3D5_C; Notes=Sampled filtrate (1L) SUBJECT_SAMPLE_FACTORS - Poo_HOT-LAVA-QC_1 Sampling_Date:7/15/2018 | Latitude:18.74166667 | Longitude:155.3816667 | Station:QC | Cast:Underway from ship | Depth:5 | sample_vol_filtered_L:20 RAW_FILE_NAME=181004_Poo_HOT-LAVA-QC_1;181004_Poo_HOT-LAVA-QC_1;181008_Poo_HOT-LAVA-QC_1; Notes=collected at 18 44.50 155 22.909 from ship underway uncontaminated seawater SUBJECT_SAMPLE_FACTORS - Poo_HOT-LAVA-QC_2 Sampling_Date:7/15/2018 | Latitude:18.74166667 | Longitude:155.3816667 | Station:QC | Cast:Underway from ship | Depth:5 | sample_vol_filtered_L:20 RAW_FILE_NAME=181004_Poo_HOT-LAVA-QC_2;181004_Poo_HOT-LAVA-QC_2;181008_Poo_HOT-LAVA-QC_2; Notes=collected at 18 44.50 155 22.909 from ship underway uncontaminated seawater SUBJECT_SAMPLE_FACTORS - Poo_HOT-LAVA-QC_3 Sampling_Date:7/15/2018 | Latitude:18.74166667 | Longitude:155.3816667 | Station:QC | Cast:Underway from ship | Depth:5 | sample_vol_filtered_L:20 RAW_FILE_NAME=181004_Poo_HOT-LAVA-QC_3;181004_Poo_HOT-LAVA-QC_3;181008_Poo_HOT-LAVA-QC_3; Notes=collected at 18 44.50 155 22.909 from ship underway uncontaminated seawater SUBJECT_SAMPLE_FACTORS - Blk_MQBlk_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Blk_MQBlk_1;181004_Blk_MQBlk_1;181008_Blk_MQBlk_1; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_DDApos20 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181008_Poo_TruePoo_DDApos20; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_DDApos35 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181008_Poo_TruePoo_DDApos35; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_DDApos50 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181008_Poo_TruePoo_DDApos50; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_Full1 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Poo_TruePoo_Full1;181004_Poo_TruePoo_Full1;181008_Poo_TruePoo_Full1; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_Full2 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Poo_TruePoo_Full2;181004_Poo_TruePoo_Full2;181008_Poo_TruePoo_Full2; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_Full3 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Poo_TruePoo_Full3;181004_Poo_TruePoo_Full3;181008_Poo_TruePoo_Full3; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_Half1 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Poo_TruePoo_Half1;181004_Poo_TruePoo_Half1;181008_Poo_TruePoo_Half1; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_Half2 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Poo_TruePoo_Half2;181004_Poo_TruePoo_Half2;181008_Poo_TruePoo_Half2; Notes=NA SUBJECT_SAMPLE_FACTORS - Poo_TruePoo_Half3 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Poo_TruePoo_Half3;181004_Poo_TruePoo_Half3;181008_Poo_TruePoo_Half3; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_KM1513Poo7-26_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Smp_KM1513Poo7-26_1;181004_Smp_KM1513Poo7-26_1;181008_Smp_KM1513Poo7-26_1; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S515mMS_A Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Smp_S515mMS_A;181004_Smp_S515mMS_A;181008_Smp_S515mMS_A; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S515mMS_B Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Smp_S515mMS_B;181004_Smp_S515mMS_B;181008_Smp_S515mMS_B; Notes=NA SUBJECT_SAMPLE_FACTORS - Smp_S515mMS_C Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=181004_Smp_S515mMS_C;181004_Smp_S515mMS_C;181008_Smp_S515mMS_C; Notes=NA #COLLECTION CO:COLLECTION_SUMMARY Samples for particulate metabolites were collected from 5 different stations CO:COLLECTION_SUMMARY surrounding the lava flowing into the ocean off the island of Hawaii, all from a CO:COLLECTION_SUMMARY depth of 5m. At each sampling location, single, duplicate, or triplicate filters CO:COLLECTION_SUMMARY were collected using either niskins attached to a conductivity, temperature, CO:COLLECTION_SUMMARY depth array (CTD) or the underway intake. Samples (10 L) were collected into CO:COLLECTION_SUMMARY polycarbonate carboys, filtered onto 147 mm 0.2 μm PTFE filters using CO:COLLECTION_SUMMARY peristaltic pumps, polycarbonate filter holders, and Masterflex PharMed BPT CO:COLLECTION_SUMMARY tubing (Cole-Parmer). Filters were flash frozen in liquid nitrogen and stored at CO:COLLECTION_SUMMARY -80°C until extraction. In addition to our samples, we filtered MilliQ water CO:COLLECTION_SUMMARY through a 0.2 μm PTFE filter and extracted this filter alongside samples as a CO:COLLECTION_SUMMARY methodological blank. CO:SAMPLE_TYPE Phytoplankton CO:COLLECTION_METHOD CTD Niskin arrays CO:COLLECTION_LOCATION Hawai'i CO:VOLUMEORAMOUNT_COLLECTED 10L CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Samples (10 L) were collected into polycarbonate carboys, filtered onto 147 mm TR:TREATMENT_SUMMARY 0.2 μm PTFE filters using peristaltic pumps, polycarbonate filter holders, and TR:TREATMENT_SUMMARY Masterflex PharMed BPT tubing (Cole-Parmer). Filters were flash frozen in liquid TR:TREATMENT_SUMMARY nitrogen and stored at -80°C until extraction. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each sample was extracted using a modified Bligh-Dyer extraction. Briefly, SP:SAMPLEPREP_SUMMARY filters were cut up and put into 15 mL teflon centrifuge tubes containing a SP:SAMPLEPREP_SUMMARY mixture of 100 µm and 400 µm silica beads. Heavy isotope-labeled internal SP:SAMPLEPREP_SUMMARY standards were added along with ~2 mL of cold aqueous solvent (50:50 SP:SAMPLEPREP_SUMMARY methanol:water) and ~3 mL of cold organic solvent (dichloromethane). The samples SP:SAMPLEPREP_SUMMARY were shaken on a FastPrep-24 Homogenizer for 30 seconds and chilled in a -20 °C SP:SAMPLEPREP_SUMMARY freezer repeatedly for three cycles of bead-beating and a total of 30 minutes of SP:SAMPLEPREP_SUMMARY chilling. The organic and aqueous layers were separated by spinning samples in a SP:SAMPLEPREP_SUMMARY centrifuge at 4,300 rpm for 2 minutes at 4 °C. The aqueous layer was removed to SP:SAMPLEPREP_SUMMARY a new glass centrifuge tube. The remaining organic fraction was rinsed three SP:SAMPLEPREP_SUMMARY more times with additions of 1 to 2 mL of 50:50 methanol:water. All aqueous SP:SAMPLEPREP_SUMMARY rinses were combined for each sample and ~2 mL of cold dichloromethane was added SP:SAMPLEPREP_SUMMARY to the combined aqueous layer. Tubes were shaken and centrifuged at 4,300 rpm SP:SAMPLEPREP_SUMMARY for 2 minutes at 4°C. The aqueous layer was removed to a new glass vial and SP:SAMPLEPREP_SUMMARY dried under N2 gas. The remaining organic layer in the bead beating tubes was SP:SAMPLEPREP_SUMMARY transferred into the glass centrifuge tube and the bead beating tube was rinsed SP:SAMPLEPREP_SUMMARY two more times with cold organic solvent. The combined organic rinses were SP:SAMPLEPREP_SUMMARY centrifuged, transferred to a new glass vial, and dried under N2 gas. Dried SP:SAMPLEPREP_SUMMARY aqueous fractions were re-dissolved in 380 µL of water. Dried organic fractions SP:SAMPLEPREP_SUMMARY were re-dissolved in 400 µL of 90:10 methanol:toluene. 20 µL of SP:SAMPLEPREP_SUMMARY isotope-labeled injection standards in water were added to the aqueous SP:SAMPLEPREP_SUMMARY fractions. Blank filters were extracted alongside samples as methodological SP:SAMPLEPREP_SUMMARY blanks. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY See attached summary CH:METHODS_FILENAME Ingalls_Metabolomics_LC_HOT-LAVA.txt CH:INSTRUMENT_NAME Q Exactive™ Plus Hybrid Quadrupole-Orbitrap CH:COLUMN_NAME Waters Acquity UPLC HSS Cyano (100 x 2.1mm, 1.8um) CH:COLUMN_TEMPERATURE 35C CH:SOLVENT_A 0.1% formic acid in water CH:SOLVENT_B 0.1% formic acid in acetonitrile CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Ingalls_Metabolomics_MS_HOT-LAVA.txt #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS See protocol MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak area MS_METABOLITE_DATA_START Samples Smp_S2C2D5_A Smp_S2C2D5_B Smp_S2C2D5_C Smp_S5C1D5_A Smp_S5C1D5_B Smp_S4C2D5_A Smp_S4C2D5_B Smp_S4C2D5_C Smp_S3TF_A Smp_S6C3D5_A Smp_S6C3D5_B Smp_S6C3D5_C Poo_HOT-LAVA-QC_1 Poo_HOT-LAVA-QC_2 Poo_HOT-LAVA-QC_3 Blk_MQBlk_1 Poo_TruePoo_DDApos20 Poo_TruePoo_DDApos35 Poo_TruePoo_DDApos50 Poo_TruePoo_Full1 Poo_TruePoo_Full2 Poo_TruePoo_Full3 Poo_TruePoo_Half1 Poo_TruePoo_Half2 Poo_TruePoo_Half3 Smp_KM1513Poo7-26_1 Smp_S515mMS_A Smp_S515mMS_B Smp_S515mMS_C Factors Sampling_Date:7/13/2018 | Latitude:19.415 | Longitude:154.8416667 | Station:S2 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/13/2018 | Latitude:19.415 | Longitude:154.8416667 | Station:S2 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/13/2018 | Latitude:19.415 | Longitude:154.8416667 | Station:S2 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/14/2018 | Latitude:19.09666667 | Longitude:154.505 | Station:S5 | Cast:C1 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/14/2018 | Latitude:19.09666667 | Longitude:154.505 | Station:S5 | Cast:C1 | Depth:5 | sample_vol_filtered_L:9 Sampling_Date:7/14/2018 | Latitude:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/14/2018 | Latitude:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/14/2018 | Latitude:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/14/2018 | Latitude:19.435 | Longitude:154.7933333 | Station:S3 | Cast:TF | Depth:1 | sample_vol_filtered_L:10 Sampling_Date:7/15/2018 | Latitude:18.695 | Longitude:154.5233333 | Station:S6 | Cast:C3 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/15/2018 | Latitude:18.695 | Longitude:154.5233333 | Station:S6 | Cast:C3 | Depth:5 | sample_vol_filtered_L:10 Sampling_Date:7/15/2018 | Latitude:18.695 | Longitude:154.5233333 | Station:S6 | Cast:C3 | Depth:5 | sample_vol_filtered_L:9 Sampling_Date:7/15/2018 | Latitude:18.74166667 | Longitude:155.3816667 | Station:QC | Cast:Underway from ship | Depth:5 | sample_vol_filtered_L:20 Sampling_Date:7/15/2018 | Latitude:18.74166667 | Longitude:155.3816667 | Station:QC | Cast:Underway from ship | Depth:5 | sample_vol_filtered_L:20 Sampling_Date:7/15/2018 | Latitude:18.74166667 | Longitude:155.3816667 | Station:QC | Cast:Underway from ship | Depth:5 | sample_vol_filtered_L:20 Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Sampling_Date:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Isobutyryl-L-carnitine 762217.0000 578166.0000 785311.0000 472831.0000 1129986.0000 508678.0000 633988.0000 972637.0000 436807.0000 421152.0000 223285.0000 245616.0000 552651.0000 557678.0000 353764.0000 85232.0000 695432.0000 667864.0000 659695.0000 655259.0000 573653.0000 600237.0000 789478.0000 653022.0000 585690.0000 530228.0000 230963.0000 835536.0000 411005.0000 Methylthioadenosine 194800.0000 327977.0000 305660.0000 265746.0000 535196.0000 525247.0000 563228.0000 553418.0000 626750.0000 437629.0000 313823.0000 238369.0000 1247073.0000 807670.0000 654617.0000 5461.0000 987020.0000 939074.0000 806721.0000 1142143.0000 709801.0000 772232.0000 1364408.0000 859952.0000 943240.0000 1592767.0000 1037711.0000 1665284.0000 1277422.0000 Phenylalanine 8904634.4110 8591266.4480 13620837.7800 10805589.3000 20702841.3900 11052629.1000 16284846.0500 11323110.7300 13886477.6000 15059085.7300 7359819.1300 6956409.3430 10825464.7200 11634311.8600 12255146.7600 2258858.1550 14109145.9600 13433296.3300 13529949.3000 13683267.8000 13888825.7500 13666292.9700 12905420.5700 12864986.4600 12908056.5400 25498350.2900 7652359.8530 18960872.9100 10997814.2100 Propionyl-L-carnitine 1409331.0000 3772785.0000 2215618.0000 2514498.0000 2772100.0000 1565469.0000 1697152.0000 3930929.0000 1320704.0000 3102397.0000 1262666.0000 1141333.0000 1343975.0000 1391397.0000 960291.0000 43274.0000 2373019.0000 2252879.0000 2360163.0000 2281114.0000 1916436.0000 2010506.0000 2246682.0000 2234672.0000 2121038.0000 1322250.0000 577655.0000 2092949.0000 1155229.0000 Tyrosine 11522151.8700 10693045.1600 16452570.2600 9333986.0350 7507395.7380 6947626.2140 11169250.4900 17499193.0500 7141733.8300 5362752.3140 3909864.7150 4620251.1150 8960743.1770 10166664.5100 10758253.5700 819664.0594 9350747.0300 9330103.8320 9440061.4500 8919838.6580 9299433.7460 9608010.2280 10067083.8500 10820729.5600 10820548.8800 70382660.3700 6883391.6890 9182920.4270 8822762.2130 Vitamin B3 3029162.9200 3551500.4710 3641971.4400 3037229.0420 4159817.8240 4027403.7270 5313747.8550 4862686.4960 4398078.6080 6632604.1560 6991003.3830 866871.7006 4594392.7310 4758521.2870 4709788.6840 4634509.1240 6535609.6640 6392980.1180 156886137808.0000 4285404.9980 6458139.1180 5389101.1490 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Isobutyryl-L-carnitine NA 232.154884 Methylthioadenosine cpd:C00170 298.097387 Phenylalanine cpd:C00079 166.086804 Propionyl-L-carnitine cpd:C03017 218.139234 Tyrosine cpd:C00082 182.081719 Vitamin B3 938 cpd:C00253 124.039854 METABOLITES_END #END