#METABOLOMICS WORKBENCH ReginaLionheart_20220810_094313 DATATRACK_ID:3402 STUDY_ID:ST002266 ANALYSIS_ID:AN003702 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 NEGATIVE 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 AMP 4066719.534 4146191.219 4563146.559 3740789.01 3707330.987 3729021.087 3562005.106 3880931.854 3116500.966 NA 3515615.457 4835058.081 6044720.208 4386847.588 3109071.582 4451846.001 4120870.876 3238491.533 8570025.815 3608884.53 2030821.014 5570412.206 3816333.338 1504428.255 2389341.206 0 Citric Acid 988246.8604 1374114.989 2313354.36 2268809.983 947525.8193 992886.6464 118018.4879 817711.1286 444479.5931 34018412.83 35214.7142 1432322.149 998810.7186 7018993.244 4454225.755 1664754.153 2066795.514 344691.1852 2857484.35 736052.3163 3040347.33 2292796.111 3107949.161 2785940.075 3216358.777 0 Isocitric Acid 687201.3789 1470586.276 2313354.36 2268809.983 1100489.209 1113456.759 154747.4204 881265.5818 444479.5931 34020545.06 35214.7142 1432408.225 998873.7054 7191006.079 4758001.614 1705394.709 2066795.514 344691.1852 2857484.35 736052.3163 3129302.109 2729318.897 3107949.161 2785940.075 3216559.72 0 Thymidine 53283.0779 258362.6496 114765.2285 122142.5089 175293.7004 60164.88328 NA NA NA 239516315.3 232358.6407 138843.4498 257370.6166 63216.86014 35549.64356 55630.05762 96983.34958 NA 509646.6499 193634.3318 100153.5845 82891.50941 192038.8397 79294.0316 82643.68686 0 Isethionic Acid 174440036.4 178474179.7 175139932.6 420370471.6 407150817.4 402383309.6 408902661.9 406497549.3 418106000.8 29064658.58 413980159.8 638780142.5 811111921.5 525494268.9 499014765.5 764377576.6 590179252.7 126125766.1 119833243.9 105495617.6 88279308.81 189980011 260275778.6 142223274.3 163992142.2 6147640.222 Cysteic Acid 173247.2076 78309.49557 113505.8126 242463.0586 445632.628 509062.6324 80677.35591 121330.8789 109042.1315 35410.2825 944565.6518 1092385.784 1210239.437 395523.8781 299790.2841 801802.4588 234007.7446 46010.39051 215653.907 116209.952 114708.1741 144426.7722 101015.9642 80342.44783 143000.7442 0 Thymine 3679977.187 4623555.176 3697514.998 3113909.185 3220579.896 3443975.456 4382020.999 3543921.583 3064082.467 10327344.57 5586367.105 4543845.297 6030768.674 1792459.069 1460928.852 4001787.672 2428781.643 1795925.231 6372514.774 3628013.203 2409346.029 2825578.425 3623341.049 1610378.713 2488510.362 0 Inosine 3522472.093 4167110.179 4033689.127 3403932.747 4345054.655 4489983.124 3638343.707 3964806.699 4445339.101 8828241.725 5234881.213 3971835.717 8266471.359 2727770.85 2684898.86 4738558.13 3344959.155 2202711.565 4129393.062 2063067.301 2782804.559 6912509.767 4203473.805 1490844.045 1956600.197 0 Sucrose 12294148.05 11966657.93 12173270.84 7911154.138 7529125.801 7458597.19 7273004.568 7504082.518 7729306.615 NA 14781957.36 14133071.08 14745045.68 NA 2667244.303 NA 2843931.802 NA 3469761.169 3405957.165 9399248.727 17276840.39 2269256.735 3175885.866 2173436.664 1363403.906 Taurine 38095631.09 40017732.67 37448622.32 53787283.91 48662547.38 44177240.57 50057661.12 51092565.36 48498680.7 45032129.73 21474485.57 49411099.15 61158585.45 84379936.59 52697379.31 93282522.75 51431806.34 28271914.11 33611606.19 19035729.49 32291280.55 54083609.34 52195799.3 21492208.36 29068352.97 179734.6809 Trehalose 3721080.239 3712812.537 3790550.501 1426762.807 1586584.78 1414287.764 1500692.991 899655.3172 1028228.386 NA 885883.5744 858233.0219 1064253.567 674980.9893 1160282.135 1294259.608 1225986.792 3009465.707 6084707.586 4620020.203 3297668.605 4149191.743 479732.631 NA 675039.6772 106864.482 DHPS 23197594.55 13952353.29 24865450.53 60247334.19 23354372.65 27008936.65 44914772.51 19929116.59 26779173.18 17491105.61 30330362.99 85115746.7 69765496.45 66623789.43 51943044.64 22803620.31 34678269.96 2837401.92 7074573.656 7019788.88 28589383.23 19276057.7 10174808.27 12424279.81 17689051.63 0 Sulfolactic Acid 468576.2062 237814.4777 557006.1561 567090.1865 480601.8363 378129.4893 618135.5061 143314.8106 192285.5264 244531.3682 198122.1191 208512.7072 509372.6537 675849.1636 340317.6002 691742.4631 460267.1472 330466.9899 738215.2595 750910.123 432645.7475 521377.5145 840904.2265 481337.0344 377876.4068 0 UDP-glucosamine 442173.298 600123.3184 720558.3781 757454.6497 491175.912 538865.3832 176604.2877 631109.8184 NA 108781.5498 1483005.875 1674792.058 2310351.043 481235.3555 253318.6794 448888.4838 451178.2863 238051.5698 456342.8704 52828.83293 294233.3665 505187.0551 274393.1409 193196.5769 185092.1459 0 Succinic Acid, D4 51586528 48482948 51352944 54709736 44677460 46431716 47818860 44280872 44801436 23919750 46769704 48986204 49605300 53077176 54566312 47973192 49724824 48540080 44381104 44935208 45731636 40248356 44168604 46270312 46133624 55097432 Amino Propanesulfonic Acid NA 50651 75718 41958 54735 45137 NA 88870 NA NA NA 47272 879673 171737 37062 49913 48769 NA NA 47112 58344 49532 NA 52475 58658 0 Cytidine 1180866 1137892 1287737 2201429 1520150 1346959 1218736 783766 1013572 2445716 1265325 2304933 1706829 2740495 1917784 1910591 2815978 404200 1383843 1250665 424766 966844 857588 655722 998170 0 Fumaric Acid 8856030 7644604 8499267 17829002 13925152 14353858 14841342 14368166 13816002 9452969 15870434 14039547 14083255 14549163 17254086 21085744 18713498 17206900 10658142 10244902 14765400 10477855 10441164 10125855 15968938 335381 Guanine 25038626 21367466 20074156 39275780 25455536 25618250 34572924 25116810 23165846 26836718 34587064 51607384 42926368 45003828 37387268 37604560 30352366 22918162 26266176 21620176 14260846 15689916 22745930 17820440 21121782 33213 Guanosine 1288181 1373486 1414457 1378314 1323432 1395782 431290 975908 846812 1699389 2557152 2476215 2071842 1018192 646967 1207313 1291915 1046648 1055175 767894 485333 1067639 691332 381761 251686 0 Ketoglutaric Acid 1318018 707988 1025354 3731204 2169555 1884729 3054166 1859144 1927658 710159 3852341 6599115 6011723 3117627 2647677 2510960 4198754 464830 535073 2081155 658469 2180710 681243 612712 610162 43208 N-acetyltaurine 139739 41612 16649 473861 491102 650681 216120 83830 NA 518430 45258 1099129 2336213 306026 425762 1590493 1552735 NA 501698 198755 210436 337673 179646 34134 129288 0 Uridine 1197693 2207741 1832176 2240775 1939667 2185189 575886 1532574 791388 6282395 4005050 4619503 4279542 1121886 1133175 2403769 2006611 627920 2340576 1143625 645926 1046085 987394 321301 452477 0 Sulfanilic Acid 4213489 4783373 4842439 5677717 5533431 5892001 5206282 5670670 6203916 2666366 2745484 4553036 2996873 8177041 5621099 8596048 7880129 5006775 9349300 7723500 5595906 7915650 6256852 4023162 4625714 51560 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT_minute Empirical_Formula PubChem_Formula PubChem_Code KEGG_Code DHPS 155.001422 10.67 C3H8O5S NA NA cpd:C19675 Ketoglutaric Acid 145.0137 10.845 C5H6O5 NA NA cpd:C00026 Amino Propanesulfonic Acid 138.022491 11.49 C3H9NO3S NA NA cpd:C03349 AMP 346.055262 11.585 C10H14N5O7P C10H14N5O7P 6083 cpd:C00020 Citric Acid 191.01918 15.65 C6H8O7 C6H8O7 311 cpd:C00158 Cytidine 242.077697 8.55 C9H13N3O5 C9H13N3O5 6175 cpd:C00475 Fumaric Acid 115.003135 12.7 C4H4O4 C4H4O4 444972 cpd:C00122 Guanine 150.041585 8.61 C5H5N5O C5H5N5O 135398634 cpd:C00242 Guanosine 282.083845 9.06 C10H13N5O5 C10H13N5O5 135398635 cpd:C00387 Inosine 267.072946 7.57 C10H12N4O5 C10H12N4O5 135398641 cpd:C00294 Isethionic Acid 124.990857 7.2 C2H6O4S NA NA cpd:C05123 Isocitric Acid 191.01918 15.65 C6H8O7 C6H8O7 1198 cpd:C00311 Cysteic Acid 167.996671 12.15 C3H7NO5S C3H7NO5S 72886 cpd:C00506 N-acetyltaurine 166.017406 3.74 C4H9NO4S NA NA NA Succinic Acid, D4 121.0444 11.9 C4H(2)4H2O4 NA NA NA Sucrose 341.10839 11.93 C12H22O11 C12H22O11 5988 cpd:C00089 Sulfanilic Acid 172.006841 7.23 C6H7NO3S C6H7NO3S 8479 cpd:C06335 Sulfolactic Acid 168.980687 13.275 C3H6O6S C3H6O6S 20981094 cpd:C11537 Taurine 124.006841 11.13 C2H7NO3S C2H7NO3S 1123 cpd:C00245 Thymidine 241.082448 3.27 C10H14N2O5 C10H14N2O5 5789 cpd:C00214 Thymine 125.035103 3.02 C5H6N2O2 C5H6N2O2 1135 cpd:C00178 Trehalose 341.10839 13 C12H22O11 C12H22O11 7427 cpd:C01083 UDP-glucosamine 606.073753 12.75 C17H27N3O17P2 NA NA cpd:C00043 Uridine 243.061713 6.02 C9H12N2O6 C9H12N2O6 6029 cpd:C00299 METABOLITES_END #END