#METABOLOMICS WORKBENCH ReginaLionheart_20220810_094313 DATATRACK_ID:3402 STUDY_ID:ST002266 ANALYSIS_ID:AN003701 PROJECT_ID:PR001448 VERSION 1 CREATED_ON August 17, 2022, 5:27 pm #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 #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 From June to August 2018, the eruption of the Kīlauea volcano on the island of ST:STUDY_SUMMARY Hawai‘i injected millions of cubic meters of molten lava into the ST:STUDY_SUMMARY nutrient-poor waters of the North Pacific Subtropical Gyre. The lava-impacted ST:STUDY_SUMMARY seawater was characterized by high concentrations of metals and nutrients that ST:STUDY_SUMMARY stimulated phytoplankton growth, resulting in an extensive plume of chlorophyll ST:STUDY_SUMMARY a that was detectable by satellite. Samples for particulate metabolites were ST:STUDY_SUMMARY collected from different stations surrounding the lava flowing into the ocean to ST:STUDY_SUMMARY see how marine microorganisms respond to exogenous inputs of nutrients and ST:STUDY_SUMMARY metals. 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 #SUBJECT SU:SUBJECT_TYPE Water sample #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 - 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_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_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_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 - 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 - 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 - 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:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Q Exactive™ Plus Hybrid Quadrupole-Orbitrap CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:METHODS_FILENAME Ingalls_Metabolomics_LC_HOT-LAVA.txt #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:ION_MODE POSITIVE MS:MS_COMMENTS See protocol #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak area MS_METABOLITE_DATA_START Samples Poo_HOT-LAVA-QC_1 Poo_HOT-LAVA-QC_2 Poo_HOT-LAVA-QC_3 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_S2C2D5_A Smp_S2C2D5_B Smp_S2C2D5_C Smp_S3TF_A Smp_S4C2D5_A Smp_S4C2D5_B Smp_S4C2D5_C Smp_S515mMS_A Smp_S515mMS_B Smp_S515mMS_C Smp_S5C1D5_A Smp_S5C1D5_B Smp_S6C3D5_A Smp_S6C3D5_B Smp_S6C3D5_C Blk_MQBlk_1 Factors 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: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:19.435 | Longitude:154.7933333 | Station:S3 | Cast:TF | Depth:1 | 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:19.38166667 | Longitude:154.6766667 | Station:S4 | Cast:C2 | Depth:5 | sample_vol_filtered_L:10 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: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:7/15/2018 | 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:NA | Latitude:NA | Longitude:NA | Station:NA | Cast:NA | Depth:NA | sample_vol_filtered_L:NA Gonyol 153906010.8 163829570.4 176342381.4 67421856.76 92154561.98 115330603.5 132579618 186836878 197818919.4 165873241.6 105808030.2 61465640.89 100844907.9 61408784.32 59462928.79 167664840.2 182798307.2 129758922 192117756.4 213317699.2 49782376.08 112548317.2 78488360.81 58906477.19 53632682.58 NA Adenosyl Homocysteine 367950.0074 448814.6877 476590.1487 232840.7604 266915.0717 366542.4546 233669.2961 233092.2152 260834.4697 1157545.3 NA NA 75542.85598 297238.7682 314071.985 658735.4115 702285.5537 203594.8319 670351.4359 412897.8854 353003.7199 404379.0223 555128.0599 320312.3675 318043.9639 NA Adenosyl Methionine 539813.6429 347490.5896 371718.7614 1419364.49 535146.2239 605120.9409 434125.7193 115155.1497 62001.11335 84495.87014 432631.821 1696642.152 1099536.561 2559959.548 1556781.682 577253.248 447239.4744 220920.6477 772418.7947 222350.7425 369259.4356 263550.1454 457733.4601 420511.8386 442062.5998 NA Arginine 33549961.37 41170663.35 42123734.47 24756648.57 33383967.33 35831737.26 23646141.05 29676937.91 30154381.62 127066381.2 27707023.36 44654811.22 35655151.45 29238173.35 20384973.8 32644711.61 34852143.47 31040285.41 66870400.99 14743283.42 25872037.11 38859576.67 43488644.59 20994908.27 22977505.34 NA Guanosine 1158186.966 1080809.375 1160581.035 1693065.558 1309273.737 1879747.361 1227839.29 1100477.842 1176641.668 7009476.901 2692569.705 3199076.915 2939002.994 1706006.17 1477114.046 1411912.299 1430543.88 1099432.831 1181036.06 1008778.918 889702.9654 1546835.534 934505.5789 602505.264 578756.4594 NA Hypotaurine 253707.5683 270179.1664 292619.6422 337129.0333 419952.7077 357394.5418 311192.9572 298469.3121 296784.8291 896719.328 331843.1052 90148.10522 466593.3032 427391.6902 232045.3724 630232.7486 352975.4746 138652.4804 556471.7561 39141.42554 329018.2366 818233.0918 450577.5178 160681.7743 424116.1867 NA trans Hydroxyl proline 1063417.024 1073045.572 1050442.339 823140.7678 1007848.834 1018887.988 NA NA NA NA 1116848.91 NA 624110.3093 697398.9402 762721.5306 1055154.005 824314.3958 1132175.606 868647.6618 895034.3543 947207.2022 1654131.13 874397.562 NA 848074.5025 NA Aspartic acid 4129284.547 3742773.936 3912351.427 5213823.882 4241925.067 4637556.05 5200412.711 3953311.641 3966730.905 38384114383 4061875.27 7100027.795 8635713.703 5895746.377 3648302.734 4452608.734 4007890.112 1845024.971 2829561.419 2071616.973 2753660.105 4617456.919 5043819.432 3813858.771 3877617.007 NA Cytidine 3220553.177 3200391.625 3493879.482 4239622.627 4095218.757 3997992.591 3984825.676 3614268.459 3889969.287 83870490437 3843410.532 4944888.33 5297002.723 5968717.619 3792986.759 5356630.575 7165009.451 1841337.951 3719121.761 3270506.405 2486760.717 3522616.635 3681868.809 2247403.336 3137778.387 NA Glutamine 86308933.63 77223888.19 78247745.83 99543145.95 89299941.17 84271243.2 98294613.14 90435392.45 81459701.79 490000000000 55242317.92 91205047.56 141462548.4 109216911.9 81453281.82 62542440.87 55702396.34 52983822.23 84430665.32 81718314.51 101736608.2 114271647.7 167145048.7 108898423.2 119267803 NA Glycine 2332019.5 2108485.79 2053164.252 3287786.34 2767432.605 2986533.911 3200801.57 2553676.935 2532320.058 38522783425 1326909.851 4376674.631 1888736.849 4311427.028 3403438.944 6047553.278 2662245.792 1506934.945 3158418.98 864627.869 2100346.287 3655637.377 4497542.084 1694303.807 2115432.119 NA Proline 174617057.2 179404544.2 179538927.7 193373418.9 197199143.8 198483029.7 197120928.8 201767072.1 200545708.9 942000000000 124014964.5 117857750.5 976593053.1 272461459.8 96160906.57 125884353 108335696.8 88690450.13 60731087.38 75682471.42 51548816.83 158693098 94050762.48 68582908.47 65333646.2 NA Glucosylglycerol 1626729.89 1593936.703 1628089.181 1177919.594 1345781.359 1200535.57 1386039.584 1285302.676 1231081.26 NA 1565682.012 1304443.796 1530563.459 1058592.209 1552736.797 2494051.193 1734031.962 860509.5562 1480575.916 691652.8389 606025.0919 960914.5683 1130282.747 734858.8884 771330.919 NA Tyrosine 9898348.348 9641153.536 11158022.57 10696562.55 9600445.201 10006494.98 10129679.05 8836343.13 9436958.467 NA 8565287.63 12266351.41 11736402.23 11484480.09 7393782.732 9119173.745 8573800.487 7014114.276 11795684.26 9590358.595 9041028.659 13953465.2 10996041.32 8317865.196 7045222.836 NA Isoleucine 212412224.2 210138584.4 195318366 184846411.7 199889306.5 188060216.4 202391418.2 220315697 187178943.9 225927252 88650711.65 124962171.8 213752303.9 233979034.2 134877018.9 257137689.5 187295567.2 215201466.9 295221760.4 207328014.2 224820605.3 351894258.4 233192898.6 177240495.9 172897199.1 NA Leucine 212412224.2 210138584.4 195318366 184846411.7 199889306.5 188060216.4 202391418.2 220315697 184129363 216660737.1 88650711.65 124962171.8 202834146.7 233979034.2 134877018.9 257137689.5 187295567.2 215201466.9 295221760.4 207328014.2 206254954.7 329907244.5 233192898.6 177240495.9 172897199.1 NA Methionine 5700304.646 6550426.739 7016600.862 5592636.533 5673117.894 5800729.468 5400311.165 5681467.927 5518182.478 17196928.46 7317512.929 6241329.507 6730655.904 5180029.051 4079678.426 6508811.817 5684678.898 2790095.64 5308902.6 2605008.016 4301648.426 8307325.222 6545530.762 4285041.213 3272724.402 NA DL-Proline, D7 127601120 114085856 125236008 140198336 109633592 114332872 120569488 102663912 115718144 8186 109924096 133227880 108747528 133707944 144049392 109693600 119543688 97706312 104673752 108840776 102629680 88738616 86119096 100575976 103284032 NA L-Isoleucine, 15N 14920702 14840268 16132614 16301108 14269366 15192831 13978374 12442420 14777566 15173650 14391264 15528217 12547148 15403150 17364720 14076952 16159788 12283266 12767320 14840176 15195767 12594697 12882277 14965750 14930326 NA L-Methionine, D3 44670852 41324148 43015044 46982584 38629036 40934772 40842608 34822488 39930400 17764910 38128248 45250076 37621112 46037684 50546336 39517604 43796412 33543898 33252820 38248328 40057572 34711580 35628908 41116232 40811096 NA Acetyl-L-carnitine 13583815 13464540 13620398 24220610 22926918 22457148 21065580 20869018 22342504 11638673 12420479 17303262 33354820 20893110 17019222 24888716 32136090 5467684 19244298 11067699 26758818 53923316 21308852 12638314 12233171 NA Adenine 148809520 167619424 167615200 164746560 164285072 167488960 148592912 147842928 156873984 344623840 231716768 275029344 222856576 106772328 114084624 149337312 120205296 127650536 340395552 189571152 120294456 119185256 145908464 106742800 135022576 NA Adenosine 175228240 205693184 215277088 164786496 172915040 186495824 156314144 164958544 178196176 275900768 411276128 439893664 388456800 60490364 63753784 90668824 70655288 79715568 176385184 100668744 34529408 69689296 92180944 39933616 37250032 NA Asparagine 754654 784860 974646 1650665 1075854 1284432 1455258 1231932 1459272 1840377 760805 1792963 2079227 3352790 2286160 1730514 1450996 NA 757666 599642 694561 795337 768687 814144 892140 NA Betaine 4213726208 4212711680 4316641280 5425234432 5161531904 5201501696 4917986816 5045746688 5189685248 3103964416 3749459712 6269096448 9573235712 6865321984 4015441408 5965400576 5071272960 3608230912 7691949056 3962973952 3028688128 5793459200 4576850944 3223692544 3382930176 NA Butyryl-L-carnitine 1064848 1087114 1069285 1385496 1365627 1336745 1331118 1319026 1180492 922703 1844067 1168597 1773515 1024577 1102115 1409421 2274402 NA 1784201 1069898 1036742 2604290 1069857 473854 642568 NA Carnitine 163873712 156912784 162099168 169148128 157360752 156234752 161209312 146106432 155834848 98950640 84997536 97158408 142862208 177098608 151532336 232097072 190189792 133797416 202505360 142488464 117335232 195396816 149178256 119816856 118738056 NA Choline 78291408 84555776 122562824 58320188 59409672 62356616 88120096 119399952 110779296 505691424 38860740 61514740 60427276 73166432 59296832 72175472 67610264 48222328 98301296 47764288 39631824 63749796 59457876 36058116 38054740 NA Creatine 90577600 79471160 90583184 177374400 122289888 104859784 173836640 187072576 178183120 258348912 12715510 31790524 63001868 159514032 139455120 255199184 59258524 17569542 41406364 24074774 69524576 436969088 122598552 29171868 33921136 NA Cystathionine 78134 41704 70150 104927 74975 83001 64606 40532 NA 39657 NA 29188 99947 240457 118919 111692 139786 9162 38916 47603 17139 79482 24465 42471 48500 NA Cytosine 81006392 80291872 78213280 94671720 85138568 90240336 87205296 80159232 81077216 69769464 124926304 144615008 179388784 66196504 58465184 70091872 54121936 46660460 124828216 79015136 53145188 50841724 66628824 59983448 80541088 NA DMSP 3271075840 2762838016 2710498304 3804194048 3445940736 3337989376 3750846208 3305767680 3356847104 114806080 2704258816 3134167296 3382401280 4792169984 3042099968 5347068928 4222866688 292278080 359718400 765727744 1424210816 4195119104 2331937792 2391727616 2762148864 NA Ectoine 8077324 8093952 8548133 437139232 388530624 411027296 397157600 381093632 373794816 32825346 1343607424 1476145280 1821862528 38143996 24113600 37671264 30049430 29526554 43425604 58906388 11217133 24074946 26785136 16970526 19336208 NA Glutamic acid 61734092 51687008 59774464 212426208 128853912 137006464 141848240 90719432 100446296 58793936 256422816 483186784 421655680 195560336 151623440 121637240 113747352 53323264 92735032 56651040 46702752 57250932 51054612 61691716 71810000 NA Glycerophosphocholine 45123540 37184548 42187700 72754152 55630784 54258548 50264728 45611604 44134644 98081944 46941344 71092040 48255396 82229376 89165408 74267384 41851448 22961254 85626016 39353016 36441968 57454548 38974432 25654934 29386142 NA Guanine 440054304 358158176 353212544 611644096 404071904 425090880 646402048 393575776 359166976 395796672 506040000 750697152 644908800 697711680 598324160 521699840 503971712 348560832 380952384 328205408 244993360 239324560 288312448 284457280 337652064 NA Homarine 163000944 168693248 171584064 1095217920 1037453120 1026510592 986284096 1000831936 992594240 196214464 804322304 1297801088 5348674048 1104210944 763885632 1145173888 865896448 217860416 721905984 155165952 211042528 594776576 342483488 186559408 172982608 NA L-Pyroglutamic acid 10690040 10419125 10054000 27040938 23424170 24030104 21419232 21802388 22003398 103326688 4150236 5244577 6107266 30105854 37336040 40076724 31257900 25886422 59217880 46139400 45035720 46300748 18103562 16901084 18322200 NA Lysine 2643186 2730013 2853395 2136544 2358522 2178556 1740814 2858118 1488384 2613713 1989102 2931680 3356267 2753045 2308000 2221012 1454038 1025304 2517650 1601643 1784914 1968456 2426126 2091415 1763586 NA Ophthalmic Acid 253254 189078 188248 235230 142768 143928 67608 22080 24342 57800 51802 120899 98788 292435 326240 218271 172264 36839 133313 109651 119887 148643 89953 104369 120621 NA Propionyl-L-carnitine 2863512 2768266 2794179 5063950 4825445 4878863 4705262 4802364 4831094 2082394 3087492 7314621 4405000 3034167 3937742 3585351 8134660 1168623 4883931 2493660 5613720 6684440 6802365 2453437 2780256 NA Sarcosine 5357146 5754753 5377806 13300049 11447323 12333233 14266480 14066006 15018198 2551038 7886988 9327129 89652056 4586096 4822039 6183641 6200188 5674688 1920297 1944310 1934425 21379908 9045769 3187204 4903476 NA Stachydrine hydrochloride 101472832 98273672 101901000 141002752 134555792 133823864 128155744 124460376 128267208 207832496 71737992 137607024 280775232 199028096 88139448 141519424 100364600 88870216 125572400 95549104 147664800 146030832 115040112 100362096 94658480 NA Trigonelline 162017008 155395264 159123216 221930320 210107008 208968560 199010016 199410256 207956592 94218872 120430952 265430768 253162912 240348608 158369920 310036000 202020592 130799624 197243664 145828880 144008656 252086096 290497536 187824928 191050096 NA Trimethylamine N-oxide 815378048 802463680 817031808 1219455104 1170041216 1169971456 1240114560 1192783360 1215471360 119089648 468979264 2344993536 920175360 815560832 638455424 1071223488 1012775424 578384512 817474240 267935456 500348224 2998739968 1486000640 706949504 648167040 NA Dimethylsulfonioacetate (DMS-Ac) 292186144 289875712 289519008 344523232 313114944 310140544 294224448 289397216 295567296 170575664 195087472 353436896 302375360 457208928 330394176 485098112 369511840 117474504 235249920 211152944 135867152 324640288 296202976 195673584 254433536 NA Turicine 103467240 100875424 102706624 118885216 107914328 108758392 100154088 100176552 102303760 102483000 44558568 98522984 91879328 140053520 102910376 169923504 114419032 99935296 153898224 112112336 94062096 152137808 109820424 81112640 100421512 NA Betonicine 102254808 100756928 102176560 117943448 109080496 109876344 98535200 99765296 101541400 103783800 43870312 98097104 91683192 141019584 103114184 169401088 116242184 100215808 154474016 111421816 93627688 147097632 109722912 81253992 100525904 NA Arsenobetaine 25058404 24626752 25771202 36888572 34384916 33925500 32428894 32701144 33910044 7576549 24854864 36899876 138258256 21424170 15732164 27870640 20359950 12545834 18413876 12883501 12011124 20109990 37800936 30621530 28660672 NA 4-Hydroxyisoleucine 80945032 80263632 81643384 85023176 78957072 79056368 72116312 72022480 74833512 51479924 36795840 68788232 59140844 87763784 58106756 105036656 78039544 91411448 135370400 100575712 83564616 133935464 87057024 71035416 72329856 NA Deoxyadenosine 9106295 10463235 11363710 12882695 13323964 13527701 12018028 11901836 13044376 86382232 30975686 33323226 34179308 4305760 5215797 7745132 4925063 6031580 17889724 8886634 5661755 4983556 8197687 5286528 5065799 NA beta-Alanine 4096508 2689455 3544647 12412445 9290289 10053505 13053582 9557836 9980064 9667144 2508619 4172610 6735957 14255683 19648910 38042956 11061045 2622679 4331867 2459221 12189675 7229304 15903922 3462857 6489767 NA Hydroxyectoine 9663144 8917501 9314979 9204958 8265353 7898159 7128170 8444684 8396236 1872147 12132376 19169868 19639656 4763014 5710495 7420333 5891682 6073091 10622201 10042683 2558145 3414083 3448539 1483092 3061686 NA MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT_minute Empirical_Formula PubChem_Formula PubChem_Code KEGG_Code Glucosylglycerol 255.107995 10.1 C9H18O8 NA NA cpd:C11546 Hydroxyectoine 159.076968 11.07 C6H10N2O3 NA NA cpd:C16432 L-Pyroglutamic acid 130.050419 7.97 C5H7NO3 NA NA cpd:C01879 Adenine 136.06232 4.72 C5H5N5 C5H5N5 190 cpd:C00147 Adenosine 268.10458 4.46 C10H13N5O4 C10H13N5O4 60961 cpd:C00212 Arsenobetaine 179.005326 7.06 C5H11AsO2 C5H11AsO2 47364 cpd:C19331 beta-Alanine 90.055504 11.39 C3H7NO2 C3H7NO2 239 cpd:C00099 Betonicine 160.097369 8.45 C7H13NO3 C7H13NO3 164642 cpd:C08269 Butyryl-L-carnitine 232.154884 4.47 C11H21NO4 C11H21NO4 213144 cpd:C02862 Carnitine 162.113019 10.21 C7H15NO3 C7H15NO3 288 cpd:C00487 Choline 104.107539 15.265 C5H14NO C5H14NO+ 305 cpd:C00114 Creatine 132.077302 11.34 C4H9N3O2 C4H9N3O2 586 cpd:C00300 Cytidine 244.093347 8.55 C9H13N3O5 C9H13N3O5 6175 cpd:C00475 Cytosine 112.051087 7.41 C4H5N3O C4H5N3O 597 cpd:C00380 Deoxyadenosine 252.109665 3.44 C10H13N5O3 NA NA cpd:C00559 Dimethylsulfonioacetate (DMS-Ac) 121.032327 8.39 C4H9O2S NA NA cpd:C03392 DMSP 135.047977 9.325 C5H10O2S NA NA cpd:C04022 DL-Proline, D7 123.1145 9.49 C5H3H(2)7NO2 NA NA NA Ectoine 143.082053 9.25 C6H10N2O2 C6H10N2O2 126041 cpd:C06231 Glycerophosphocholine 258.110652 10.86 C8H21NO6P NA NA cpd:C00670 Glycine 76.039854 11.51 C2H5NO2 C2H5NO2 750 cpd:C00037 Betaine 118.086804 7.86 C5H11NO2 NA NA cpd:C00719 Gonyol 179.074191 10.74 C7H14O3S NA NA NA Guanine 152.057235 8.61 C5H5N5O C5H5N5O 135398634 cpd:C00242 Guanosine 284.099495 9.06 C10H13N5O5 C10H13N5O5 135398635 cpd:C00387 Homarine 138.055503 6.19 C7H7NO2 C7H7NO2 3620 NA 4-Hydroxyisoleucine 148.097369 8.34 C6H13NO3 NA NA cpd:C20802 trans Hydroxyl proline 132.066069 10.07 C5H9NO3 C5H9NO3 5810 cpd:C01157 Hypotaurine 110.027576 11.36 C2H7NO2S C2H7NO2S 107812 cpd:C00519 Arginine 175.119501 17.93 C6H14N4O2 NA NA cpd:C00062 Asparagine 133.061318 11.86 C4H8N2O3 NA NA cpd:C00152 Aspartic acid 134.045334 12.86 C4H7NO4 NA NA cpd:C00049 Cystathionine 223.075255 13.14 C7H14N2O4S C7H14N2O4S 439258 cpd:C02291 Glutamic acid 148.060984 12.41 C5H9NO4 NA NA cpd:C00025 Glutamine 147.076968 11.7 C5H10N2O3 NA NA cpd:C00064 Isoleucine 132.102454 8.17 C6H13NO2 NA NA cpd:C00407 L-Isoleucine, 15N 133.0989 8.17 C6H13N(15)O2 NA NA NA Leucine 132.102454 7.63 C6H13NO2 NA NA cpd:C00123 Lysine 147.113353 17.5 C6H14N2O2 NA NA cpd:C00047 Methionine 150.058876 7.96 C5H11NO2S NA NA cpd:C00073 L-Methionine, D3 153.0771 7.96 C5H(2)3H8NO2S NA NA NA Proline 116.071154 9.49 C5H9NO2 NA NA cpd:C00148 Tyrosine 182.081719 9.76 C9H11NO3 NA NA cpd:C00082 Acetyl-L-carnitine 204.123584 7.22 C9H17NO4 C9H18NO4+ 439756 cpd:C02571 Ophthalmic Acid 290.135212 10.73 C11H19N3O6 C11H19N3O6 7018721 cpd:C21016 Propionyl-L-carnitine 218.139234 5.63 C10H19NO4 NA NA cpd:C03017 Stachydrine hydrochloride 144.102454 7.18 C7H13NO2 NA NA cpd:C10172 Adenosyl Homocysteine 385.129416 10.85 C14H20N6O5S NA NA cpd:C00021 Adenosyl Methionine 399.145066 13.01 C15H22N6O5S C15H22N6O5S 34755 cpd:C00019 Sarcosine 90.055504 10.6 C3H7NO2 C3H7NO2 1088 cpd:C00213 Trigonelline 138.055503 8.36 C7H7NO2 C7H7NO2 5570 cpd:C01004 Trimethylamine N-oxide 76.076239 6.59 C3H9NO NA NA cpd:C01104 Turicine 160.097369 8.48 C7H13NO3 C7H13NO3 6560290 cpd:C21513 METABOLITES_END #END