#METABOLOMICS WORKBENCH hmdawson_20230327_153557 DATATRACK_ID:3822 STUDY_ID:ST002539 ANALYSIS_ID:AN004183 PROJECT_ID:PR001635 VERSION 1 CREATED_ON April 4, 2023, 3:19 pm #PROJECT PR:PROJECT_TITLE Microbial metabolomic responses to changes in temperature and salinity along the PR:PROJECT_TITLE western Antarctic Peninsula. PR:PROJECT_TYPE Marine Metabolomics PR:PROJECT_SUMMARY Seasonal cycles within the marginal ice zones in polar regions include large PR:PROJECT_SUMMARY shifts in temperature and salinity that strongly influence microbial abundance PR:PROJECT_SUMMARY and physiology. However, the combined effects of concurrent temperature and PR:PROJECT_SUMMARY salinity change on microbial community structure and biochemical composition PR:PROJECT_SUMMARY during transitions between seawater and sea ice are not well understood. Coastal PR:PROJECT_SUMMARY marine communities along the western Antarctic Peninsula were sampled and PR:PROJECT_SUMMARY surface seawater was incubated at combinations of temperature and salinity PR:PROJECT_SUMMARY mimicking the formation (cold, salty) and melting (warm, fresh) of sea ice to PR:PROJECT_SUMMARY evaluate how these factors may shape community composition and particulate PR:PROJECT_SUMMARY metabolite pools during seasonal transitions. Bacterial and algal community PR:PROJECT_SUMMARY structures were tightly coupled to each other and distinct across sea-ice, PR:PROJECT_SUMMARY seawater, and sea-ice-meltwater field samples, with unique metabolite profiles PR:PROJECT_SUMMARY in each habitat. During short-term (approximately 10-day) incubations of PR:PROJECT_SUMMARY seawater microbial communities under different temperature and salinity PR:PROJECT_SUMMARY conditions, community compositions changed minimally while metabolite pools PR:PROJECT_SUMMARY shifted greatly, strongly accumulating compatible solutes like proline and PR:PROJECT_SUMMARY glycine betaine under cold and salty conditions. Lower salinities reduced total PR:PROJECT_SUMMARY metabolite concentrations in particulate matter, which may indicate a release of PR:PROJECT_SUMMARY metabolites into the labile dissolved organic matter pool. Low salinity also PR:PROJECT_SUMMARY increased acylcarnitine concentrations in particulate matter, suggesting a PR:PROJECT_SUMMARY potential for fatty acid degradation and reduced nutritional value at the base PR:PROJECT_SUMMARY of the food web during freshening. Our findings have consequences for food web PR:PROJECT_SUMMARY dynamics, microbial interactions, and carbon cycling as polar regions undergo PR:PROJECT_SUMMARY rapid climate change. PR:INSTITUTE University of Washington, School of Oceanography PR:DEPARTMENT School of Oceanography PR:LABORATORY Young Lab PR:LAST_NAME Dawson PR:FIRST_NAME Hannah PR:ADDRESS 1501 NE Boat St, Seattle, WA, 98195, USA PR:EMAIL hmdawson@uw.edu PR:PHONE 5404547754 PR:FUNDING_SOURCE National Science Foundation PR:PUBLICATIONS Dawson et al., in review ISME Journal 2023 #STUDY ST:STUDY_TITLE Microbial metabolomic responses to changes in temperature and salinity along the ST:STUDY_TITLE western Antarctic Peninsula. ST:STUDY_TYPE Study of particulate metabolites in phytoplankton and sea-ice algae along the ST:STUDY_TYPE Western Antarctic Peninsula ST:STUDY_SUMMARY Seasonal cycles within the marginal ice zones in polar regions include large ST:STUDY_SUMMARY shifts in temperature and salinity that strongly influence microbial abundance ST:STUDY_SUMMARY and physiology. However, the combined effects of concurrent temperature and ST:STUDY_SUMMARY salinity change on microbial community structure and biochemical composition ST:STUDY_SUMMARY during transitions between seawater and sea ice are not well understood. Coastal ST:STUDY_SUMMARY marine communities along the western Antarctic Peninsula were sampled and ST:STUDY_SUMMARY surface seawater was incubated at combinations of temperature and salinity ST:STUDY_SUMMARY mimicking the formation (cold, salty) and melting (warm, fresh) of sea ice to ST:STUDY_SUMMARY evaluate how these factors may shape community composition and particulate ST:STUDY_SUMMARY metabolite pools during seasonal transitions. Bacterial and algal community ST:STUDY_SUMMARY structures were tightly coupled to each other and distinct across sea-ice, ST:STUDY_SUMMARY seawater, and sea-ice-meltwater field samples, with unique metabolite profiles ST:STUDY_SUMMARY in each habitat. During short-term (approximately 10-day) incubations of ST:STUDY_SUMMARY seawater microbial communities under different temperature and salinity ST:STUDY_SUMMARY conditions, community compositions changed minimally while metabolite pools ST:STUDY_SUMMARY shifted greatly, strongly accumulating compatible solutes like proline and ST:STUDY_SUMMARY glycine betaine under cold and salty conditions. Lower salinities reduced total ST:STUDY_SUMMARY metabolite concentrations in particulate matter, which may indicate a release of ST:STUDY_SUMMARY metabolites into the labile dissolved organic matter pool. Low salinity also ST:STUDY_SUMMARY increased acylcarnitine concentrations in particulate matter, suggesting a ST:STUDY_SUMMARY potential for fatty acid degradation and reduced nutritional value at the base ST:STUDY_SUMMARY of the food web during freshening. Our findings have consequences for food web ST:STUDY_SUMMARY dynamics, microbial interactions, and carbon cycling as polar regions undergo ST:STUDY_SUMMARY rapid climate change. ST:INSTITUTE University of Washington, School of Oceanography ST:DEPARTMENT School of Oceanography ST:LABORATORY Young Lab ST:LAST_NAME Dawson ST:FIRST_NAME Hannah ST:ADDRESS 1501 NE Boat St, Seattle, WA, 98195, USA ST:EMAIL hmdawson@uw.edu ST:PHONE 5404547754 #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 - Blk_FilterBlk20_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.45 RAW_FILE_NAME=200821_Smp_FilterBlk20_A 200821_Smp_FilterBlk20_A 200825_Smp_FilterBlk20_A 200827_Smp_FilterBlk20-neg_A SUBJECT_SAMPLE_FACTORS - Blk_FilterBlk35_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.46 RAW_FILE_NAME=200821_Smp_FilterBlk35_A 200821_Smp_FilterBlk35_A 200825_Smp_FilterBlk35_A 200827_Smp_FilterBlk35-neg_A SUBJECT_SAMPLE_FACTORS - Blk_FilterBlk50_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.44 RAW_FILE_NAME=200821_Smp_FilterBlk50_A 200821_Smp_FilterBlk50_A 200825_Smp_FilterBlk50_A 200827_Smp_FilterBlk50-neg_A SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB2_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.96 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB2_A 200821_Smp_FilterBlkFSWB2_A 200825_Smp_FilterBlkFSWB2_A 200827_Smp_FilterBlkFSWB2-neg_A SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB2_B Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.055 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB2_B 200821_Smp_FilterBlkFSWB2_B 200825_Smp_FilterBlkFSWB2_B 200827_Smp_FilterBlkFSWB2-neg_B SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB2_C Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.81 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB2_C 200821_Smp_FilterBlkFSWB2_C 200825_Smp_FilterBlkFSWB2_C 200827_Smp_FilterBlkFSWB2-neg_C SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB3_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.775 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB3_A 200821_Smp_FilterBlkFSWB3_A 200825_Smp_FilterBlkFSWB3_A 200827_Smp_FilterBlkFSWB3-neg_A SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB3_B Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.91 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB3_B 200821_Smp_FilterBlkFSWB3_B 200825_Smp_FilterBlkFSWB3_B 200827_Smp_FilterBlkFSWB3-neg_B SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB3_C Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.895 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB3_C 200821_Smp_FilterBlkFSWB3_C 200825_Smp_FilterBlkFSWB3_C 200827_Smp_FilterBlkFSWB3-neg_C SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB5_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.975 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB5_A 200821_Smp_FilterBlkFSWB5_A 200825_Smp_FilterBlkFSWB5_A 200827_Smp_FilterBlkFSWB5-neg_A SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB5_B Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.15 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB5_B 200821_Smp_FilterBlkFSWB5_B 200825_Smp_FilterBlkFSWB5_B 200827_Smp_FilterBlkFSWB5-neg_B SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWB5_C Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.42 RAW_FILE_NAME=200821_Smp_FilterBlkFSWB5_C 200821_Smp_FilterBlkFSWB5_C 200825_Smp_FilterBlkFSWB5_C 200827_Smp_FilterBlkFSWB5-neg_C SUBJECT_SAMPLE_FACTORS - Blk_FilterBlkFSWEvX_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1 RAW_FILE_NAME=200821_Smp_FilterBlkFSWEvX_A 200821_Smp_FilterBlkFSWEvX_A 200825_Smp_FilterBlkFSWEvX_A 200827_Smp_FilterBlkFSWEvX-neg_A SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Full1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full1 200821_Poo_TruePooAnt18_Full1 200825_Poo_TruePooAnt18_Full1 200827_Poo_TruePooAnt18_Full-neg1 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Full2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full2 200821_Poo_TruePooAnt18_Full2 200825_Poo_TruePooAnt18_Full2 200827_Poo_TruePooAnt18_Full-neg2 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Full3 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full3 200821_Poo_TruePooAnt18_Full3 200825_Poo_TruePooAnt18_Full3 200827_Poo_TruePooAnt18_Full-neg3 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Full3a Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full3a 200821_Poo_TruePooAnt18_Full3a SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Full4 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full4 200821_Poo_TruePooAnt18_Full4 200825_Poo_TruePooAnt18_Full4 200827_Poo_TruePooAnt18_Full-neg4 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Half1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half1 200821_Poo_TruePooAnt18_Half1 200825_Poo_TruePooAnt18_Half1 200827_Poo_TruePooAnt18_Half-neg1 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Half2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half2 200821_Poo_TruePooAnt18_Half2 200825_Poo_TruePooAnt18_Half2 200827_Poo_TruePooAnt18_Half-neg2 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Half3 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half3 200821_Poo_TruePooAnt18_Half3 200825_Poo_TruePooAnt18_Half3 200827_Poo_TruePooAnt18_Half-neg3 SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Half3a Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half3a 200821_Poo_TruePooAnt18_Half3a SUBJECT_SAMPLE_FACTORS - Poo_TruePooAnt18_Half4 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half4 200821_Poo_TruePooAnt18_Half4 200825_Poo_TruePooAnt18_Half4 200827_Poo_TruePooAnt18_Half-neg4 SUBJECT_SAMPLE_FACTORS - Meltwater_T-S_A Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6 RAW_FILE_NAME=200821_Smp_20ppt3C_A 200821_Smp_20ppt3C_A 200825_Smp_20ppt3C_A 200827_Smp_20ppt3C-neg_A SUBJECT_SAMPLE_FACTORS - Meltwater_T-S_B Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 RAW_FILE_NAME=200821_Smp_20ppt3C_B 200821_Smp_20ppt3C_B 200825_Smp_20ppt3C_B 200827_Smp_20ppt3C-neg_B SUBJECT_SAMPLE_FACTORS - Meltwater_T-S_C Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6 RAW_FILE_NAME=200821_Smp_20ppt3C_C 200821_Smp_20ppt3C_C 200825_Smp_20ppt3C_C 200827_Smp_20ppt3C-neg_C SUBJECT_SAMPLE_FACTORS - SW_T-S_A Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 RAW_FILE_NAME=200821_Smp_35ppt0C_A 200821_Smp_35ppt0C_A 200825_Smp_35ppt0C_A 200827_Smp_35ppt0C-neg_A SUBJECT_SAMPLE_FACTORS - SW_T-S_B Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 RAW_FILE_NAME=200821_Smp_35ppt0C_B 200821_Smp_35ppt0C_B 200825_Smp_35ppt0C_B 200827_Smp_35ppt0C-neg_B SUBJECT_SAMPLE_FACTORS - SW_T-S_C Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.78 RAW_FILE_NAME=200821_Smp_35ppt0C_C 200821_Smp_35ppt0C_C 200825_Smp_35ppt0C_C 200827_Smp_35ppt0C-neg_C SUBJECT_SAMPLE_FACTORS - Sea ice_T-S_A Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.44 RAW_FILE_NAME=200821_Smp_50ppt-3C_A 200821_Smp_50ppt-3C_A 200825_Smp_50ppt-3C_A 200827_Smp_50ppt-3C-neg_A SUBJECT_SAMPLE_FACTORS - Sea ice_T-S_B Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.58 RAW_FILE_NAME=200821_Smp_50ppt-3C_B 200821_Smp_50ppt-3C_B 200825_Smp_50ppt-3C_B 200827_Smp_50ppt-3C-neg_B SUBJECT_SAMPLE_FACTORS - Sea ice_T-S_C Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.5 RAW_FILE_NAME=200821_Smp_50ppt-3C_C 200821_Smp_50ppt-3C_C 200825_Smp_50ppt-3C_C 200827_Smp_50ppt-3C-neg_C SUBJECT_SAMPLE_FACTORS - Smp_Ev15SW_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:3.6 RAW_FILE_NAME=200821_Smp_Ev15SW_A 200821_Smp_Ev15SW_A 200825_Smp_Ev15SW_A 200827_Smp_Ev15SW-neg_A SUBJECT_SAMPLE_FACTORS - Sea ice_1_A Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.25 RAW_FILE_NAME=200821_Smp_Ev32Core_A 200821_Smp_Ev32Core_A 200825_Smp_Ev32Core_A 200827_Smp_Ev32Core-neg_A SUBJECT_SAMPLE_FACTORS - Sea ice_1_B Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5 RAW_FILE_NAME=200821_Smp_Ev32Core_B 200821_Smp_Ev32Core_B 200825_Smp_Ev32Core_B 200827_Smp_Ev32Core-neg_B SUBJECT_SAMPLE_FACTORS - Sea ice_1_C Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5 RAW_FILE_NAME=200821_Smp_Ev32Core_C 200821_Smp_Ev32Core_C 200825_Smp_Ev32Core_C 200827_Smp_Ev32Core-neg_C SUBJECT_SAMPLE_FACTORS - Sea ice_3 Sampling_Date:11/14/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Smp_Ev37Core_A 200821_Smp_Ev37Core_A 200825_Smp_Ev37Core_A 200827_Smp_Ev37Core-neg_A SUBJECT_SAMPLE_FACTORS - Smp_Ev51Slush_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.2 RAW_FILE_NAME=200821_Smp_Ev51Slush_A 200821_Smp_Ev51Slush_A 200825_Smp_Ev51Slush_A 200827_Smp_Ev51Slush-neg_A SUBJECT_SAMPLE_FACTORS - Smp_Ev60SW_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:3 RAW_FILE_NAME=200821_Smp_Ev60SW_A 200821_Smp_Ev60SW_A 200825_Smp_Ev60SW_A 200827_Smp_Ev60SW-neg_A SUBJECT_SAMPLE_FACTORS - Sea ice_2 Sampling_Date:11/20/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.62 RAW_FILE_NAME=200821_Smp_EvXCore_A 200821_Smp_EvXCore_A 200825_Smp_EvXCore_A 200827_Smp_EvXCore-neg_A SUBJECT_SAMPLE_FACTORS - Smp_EvXSW_A Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.99 RAW_FILE_NAME=200821_Smp_EvXSW_A 200821_Smp_EvXSW_A 200825_Smp_EvXSW_A 200827_Smp_EvXSW-neg_A SUBJECT_SAMPLE_FACTORS - Meltwater_A Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:0.725 RAW_FILE_NAME=200821_Smp_Hero1_A 200821_Smp_Hero1_A 200825_Smp_Hero1_A 200827_Smp_Hero1-neg_A SUBJECT_SAMPLE_FACTORS - Meltwater_B Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.105 RAW_FILE_NAME=200821_Smp_Hero1_B 200821_Smp_Hero1_B 200825_Smp_Hero1_B 200827_Smp_Hero1-neg_B SUBJECT_SAMPLE_FACTORS - Meltwater_C Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.02 RAW_FILE_NAME=200821_Smp_Hero1_C 200821_Smp_Hero1_C 200825_Smp_Hero1_C 200827_Smp_Hero1-neg_C SUBJECT_SAMPLE_FACTORS - SW_08_A Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.1 RAW_FILE_NAME=200821_Smp_StaB1_A 200821_Smp_StaB1_A 200825_Smp_StaB1_A 200827_Smp_StaB1-neg_A SUBJECT_SAMPLE_FACTORS - SW_08_B Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.3 RAW_FILE_NAME=200821_Smp_StaB1_B 200821_Smp_StaB1_B 200825_Smp_StaB1_B 200827_Smp_StaB1-neg_B SUBJECT_SAMPLE_FACTORS - SW_08_C Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3 RAW_FILE_NAME=200821_Smp_StaB1_C 200821_Smp_StaB1_C 200825_Smp_StaB1_C 200827_Smp_StaB1-neg_C SUBJECT_SAMPLE_FACTORS - SW_08_D Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.205 RAW_FILE_NAME=200821_Smp_StaB1.D 200821_Smp_StaB1.D 200825_Smp_StaB1.D 200827_Smp_StaB1-neg_D SUBJECT_SAMPLE_FACTORS - SW_08_E Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.54 RAW_FILE_NAME=200821_Smp_StaB1_E 200821_Smp_StaB1_E 200825_Smp_StaB1_E 200827_Smp_StaB1-neg_E SUBJECT_SAMPLE_FACTORS - SW_12_A Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.25 RAW_FILE_NAME=200821_Smp_StaB2_A 200821_Smp_StaB2_A 200825_Smp_StaB2_A 200827_Smp_StaB2-neg_A SUBJECT_SAMPLE_FACTORS - SW_12_B Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.75 RAW_FILE_NAME=200821_Smp_StaB2_B 200821_Smp_StaB2_B 200825_Smp_StaB2_B 200827_Smp_StaB2-neg_B SUBJECT_SAMPLE_FACTORS - SW_12_C Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.9 RAW_FILE_NAME=200821_Smp_StaB2_C 200821_Smp_StaB2_C 200825_Smp_StaB2_C 200827_Smp_StaB2-neg_C SUBJECT_SAMPLE_FACTORS - SW_15_A Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.2 RAW_FILE_NAME=200821_Smp_StaB3_A 200821_Smp_StaB3_A 200825_Smp_StaB3_A 200827_Smp_StaB3-neg_A SUBJECT_SAMPLE_FACTORS - SW_15_B Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.04 RAW_FILE_NAME=200821_Smp_StaB3_B 200821_Smp_StaB3_B 200825_Smp_StaB3_B 200827_Smp_StaB3-neg_B SUBJECT_SAMPLE_FACTORS - SW_15_C Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.095 RAW_FILE_NAME=200821_Smp_StaB3_C 200821_Smp_StaB3_C 200825_Smp_StaB3_C 200827_Smp_StaB3-neg_C SUBJECT_SAMPLE_FACTORS - SW_17_A Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325 RAW_FILE_NAME=200821_Smp_StaB4_A 200821_Smp_StaB4_A 200825_Smp_StaB4_A 200827_Smp_StaB4-neg_A SUBJECT_SAMPLE_FACTORS - SW_17_B Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325 RAW_FILE_NAME=200821_Smp_StaB4_B 200821_Smp_StaB4_B 200825_Smp_StaB4_B 200827_Smp_StaB4-neg_B SUBJECT_SAMPLE_FACTORS - SW_17_C Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.64 RAW_FILE_NAME=200821_Smp_StaB4_C 200821_Smp_StaB4_C 200825_Smp_StaB4_C 200827_Smp_StaB4-neg_C SUBJECT_SAMPLE_FACTORS - SW_19_A Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.04 RAW_FILE_NAME=200821_Smp_StaB5_A 200821_Smp_StaB5_A 200825_Smp_StaB5_A 200827_Smp_StaB5-neg_A SUBJECT_SAMPLE_FACTORS - SW_19_B Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.15 RAW_FILE_NAME=200821_Smp_StaB5_B 200821_Smp_StaB5_B 200825_Smp_StaB5_B 200827_Smp_StaB5-neg_B SUBJECT_SAMPLE_FACTORS - SW_19_C Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.5 RAW_FILE_NAME=200821_Smp_StaB5_C 200821_Smp_StaB5_C 200825_Smp_StaB5_C 200827_Smp_StaB5-neg_C SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix1InH2O_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix1InH2O_1 200821_Std_4uMStdsMix1InH2O_1 200825_Std_4uMStdsMix1InH2O_1 200827_Std_OrganicStdsInSolvent_neg1 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix1InH2O_2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix1InH2O_2 200821_Std_4uMStdsMix1InH2O_2 200825_Std_4uMStdsMix1InH2O_2 200827_Std_OrganicStdsInSolvent_neg2 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix1InMatrix_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix1InMatrix_1 200821_Std_4uMStdsMix1InMatrix_1 200825_Std_4uMStdsMix1InMatrix_1 200827_Std_OrganicStdsInMatrix_neg1 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix1InMatrix_2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix1InMatrix_2 200821_Std_4uMStdsMix1InMatrix_2 200825_Std_4uMStdsMix1InMatrix_2 200827_Std_OrganicStdsInMatrix_neg2 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix2InH2O_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix2InH2O_1 200821_Std_4uMStdsMix2InH2O_1 200825_Std_4uMStdsMix2InH2O_1 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix2InH2O_2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix2InH2O_2 200821_Std_4uMStdsMix2InH2O_2 200825_Std_4uMStdsMix2InH2O_2 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix2InMatrix_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix2InMatrix_1 200821_Std_4uMStdsMix2InMatrix_1 200825_Std_4uMStdsMix2InMatrix_1 SUBJECT_SAMPLE_FACTORS - Std_4uMStdsMix2InMatrix_2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_4uMStdsMix2InMatrix_2 200821_Std_4uMStdsMix2InMatrix_2 200825_Std_4uMStdsMix2InMatrix_2 SUBJECT_SAMPLE_FACTORS - Std_H2OinMatrix_1 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_H2OinMatrix_1 200821_Std_H2OinMatrix_1 200825_Std_H2OinMatrix_1 200827_Std_SolventInMatrix_1 SUBJECT_SAMPLE_FACTORS - Std_H2OinMatrix_2 Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA RAW_FILE_NAME=200821_Std_H2OinMatrix_2 200821_Std_H2OinMatrix_2 200825_Std_H2OinMatrix_2 200827_Std_SolventInMatrix_2 #COLLECTION CO:COLLECTION_SUMMARY Samples for particulate metabolites from cruise B234P were collected from Palmer CO:COLLECTION_SUMMARY Station from November 5 to November 21 2018, all at <1 m. At each sampling date, CO:COLLECTION_SUMMARY triplicate filters were collected using polycarbonate carboys. For sea-ice CO:COLLECTION_SUMMARY cores, the bottom 5-cm sections were placed in polycarbonate tubs and allowed to CO:COLLECTION_SUMMARY melt at 4°C into filtered seawater before collection. Samples (~0.2-3L) were CO:COLLECTION_SUMMARY collected into polycarbonate carboys, filtered onto 147 mm 0.2 μm PTFE filters CO:COLLECTION_SUMMARY using peristaltic pumps, polycarbonate filter holders, and Masterflex PharMed CO:COLLECTION_SUMMARY BPT tubing (Cole-Parmer). Filters were flash frozen in liquid nitrogen and CO:COLLECTION_SUMMARY stored at -80°C until extraction. Blank PTFE filters were extracted alongside CO:COLLECTION_SUMMARY samples as methodological blanks. CO:SAMPLE_TYPE Suspended Marine Particulate Matter CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY On 12th November 2018 (sample SW_12), additional seawater was collected for TR:TREATMENT_SUMMARY incubation experiments that simulated temperature(T)-salinity(S) conditions of TR:TREATMENT_SUMMARY sea-ice meltwater (3˚C and salinity 21, designated Meltwater_T-S), ambient TR:TREATMENT_SUMMARY seawater (0˚C and salinity 35, SW_T-S), and sea ice (3˚C and salinity 52, Sea TR:TREATMENT_SUMMARY ice_T-S) in triplicate. All other samples received no treatment and were samples TR:TREATMENT_SUMMARY of the natural marine microbial population in the surface ocean and sea ice TR:TREATMENT_SUMMARY along the western Antarctic Peninsula. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each sample was extracted using a modified Bligh-Dyer extraction. Briefly, SP:SAMPLEPREP_SUMMARY filters were put into 15 mL teflon centrifuge tubes containing a mixture of 100 SP:SAMPLEPREP_SUMMARY µm and 400 µm silica beads. Heavy isotope-labeled internal standards were SP:SAMPLEPREP_SUMMARY added along with ~2 mL of cold aqueous solvent (50:50 methanol:water) and ~3 mL SP:SAMPLEPREP_SUMMARY of cold organic solvent (dichloromethane). The samples were shaken on a SP:SAMPLEPREP_SUMMARY FastPrep-24 Homogenizer for 30 seconds and chilled in a -20 °C freezer SP:SAMPLEPREP_SUMMARY 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 dried down under N2 gas. The remaining SP:SAMPLEPREP_SUMMARY organic layer was transferred into a clean glass centrifuge tube and the SP:SAMPLEPREP_SUMMARY remaining bead beating tube was rinsed two more times with cold organic solvent. SP:SAMPLEPREP_SUMMARY The combined organic rinses were centrifuged, transferred to a new tube, and SP:SAMPLEPREP_SUMMARY dried under N2 gas. Dried aqueous fractions were re-dissolved in 380 µL of SP:SAMPLEPREP_SUMMARY water. Dried organic fractions were re-dissolved in 380 µL of 1:1 SP:SAMPLEPREP_SUMMARY water:acetonitrile. 20 µL of isotope-labeled injection standards in water were SP:SAMPLEPREP_SUMMARY added to both fractions. Blank filters were extracted alongside samples as SP:SAMPLEPREP_SUMMARY methodological blanks. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Bligh-Dyer SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY See attached summary. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 10mM ammonium formate; 60% acetonitrile/40% water; 0.1% formic acid CH:SOLVENT_B 10mM ammonium formate; 90% isopropyl alcohol/10% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT Initial conditions were 90% A and 10% B. The column was ramped to 80% B over 33 CH:FLOW_GRADIENT minutes, ramped up to 90% B over 12 minutes, held at 90% B for 1 minute, and CH:FLOW_GRADIENT equilibrated to 90%A and 10% B for 6 minutes (total time is 52 minutes). CH:FLOW_RATE 0.45 mL/min CH:COLUMN_TEMPERATURE 65 #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Ingalls_Metabolomics_MS_PalmerStation.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 Estimated metabolite carbon concentration (nmol C per L) MS_METABOLITE_DATA_START Samples Meltwater_A Meltwater_B Meltwater_C Meltwater_T-S_A Meltwater_T-S_B Meltwater_T-S_C Sea ice_1_A Sea ice_1_B Sea ice_1_C Sea ice_2 Sea ice_T-S_A Sea ice_T-S_B Sea ice_T-S_C SW_08_A SW_08_B SW_08_C SW_12_A SW_12_B SW_12_C SW_15_A SW_15_B SW_15_C SW_17_A SW_17_B SW_17_C SW_19_A SW_19_B SW_19_C SW_T-S_A SW_T-S_B SW_T-S_C Factors Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:0.725 Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.105 Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.02 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6 Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.25 Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5 Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5 Sampling_Date:11/20/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.62 Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.44 Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.58 Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.5 Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.1 Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.3 Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3 Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.25 Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.75 Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.9 Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.2 Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.04 Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.095 Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325 Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325 Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.64 Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.04 Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.15 Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.5 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.78 3OC12-HSL 0.000294479 0.00019321 0.000209311 0.010902656 0.008995582 0.022971965 0.008839284 0.004335335 0.000362266 0.002589768 0.005065984 0.005087014 0.005544863 0.000852132 0.000469541 0.000873666 9.49E-05 0.00082723 0.001524874 0.001929107 8.64E-05 0.000752644 0.001078102 0.002861889 0.001426287 0.000151211 0.000136747 0.00010484 0.019321626 0.022153653 0.005854162 3OC8-HSL 0.00094546 0.00075429 0.000675506 0.003323985 0.003967878 0.026611879 0.013845196 0.005539818 0.009867831 6.85E-06 6.29E-06 6.32E-06 6.24E-06 0.000347156 0.000300941 0.000354094 0.000502129 0.000373377 0.000638693 0.000167497 0.000179923 0.000260661 2.41E-06 3.35E-06 2.20E-06 0.001840653 0.002579279 0.002800198 0.012111611 0.006555019 0.002640044 3OHC12-HSL 0.009624453 0.006314686 0.00684091 0.007074364 0.006846158 0.007074364 0.018252829 0.009126414 0.009126414 0.020159505 0.01251134 0.009491361 0.011009979 0.00225088 0.002114463 0.002325909 0.003101213 0.002537356 0.003672489 0.003418839 0.003686983 0.003590189 0.005222031 0.005222031 0.004219019 0.006653069 0.006016688 0.004612794 0.01371175 0.021226325 0.009712571 7-dehydrocholesterol 0.009369481 0.006147397 0.00665968 0.269426414 0.106502013 0.00015948 0.000382751 0.000191376 0.000191376 0.065501354 0.000217472 0.000164979 0.000191376 0.00219125 0.002058447 0.002264291 0.003019055 0.002470136 0.003575197 0.008646258 0.009324396 0.009079603 0.010930791 0.010930791 0.00883128 0.013926248 0.012594173 0.009655532 0.274775102 0.171463195 0.003434945 Adenosyl Methionine 0.028614435 0.061557165 0.038548799 11.20127686 12.63856148 8.861248532 13.02268688 1.956992574 1.638730433 4.132360032 1.452420456 1.516949063 2.363586716 0.366452196 0.199484924 0.159741529 0.627190625 0.427817975 0.84315432 0.832922962 0.944922597 1.291264116 1.052333391 1.51876692 1.212514066 0.582994399 1.229993079 1.466551174 13.41152822 7.656764818 13.25723409 Agmatine 0.00780309 0.00803337 0.002310783 0.02082292 0.031249873 1.66E-05 1.029274033 0.198782623 2.106669961 0.153832224 1.37E-05 0.010390027 0.008155484 0.03950511 0.024089686 0.044270224 0.033735672 0.033476669 0.044786779 0.028038214 0.019658163 0.047871742 0.069450681 0.091093722 0.043758316 0.098285395 0.075202475 0.091286961 0.051982448 0.063743094 0.026638252 C14-HSL 0.024319103 0.019698354 0.014699563 0.031940033 0.027543113 0.045727182 0.224436422 0.028507336 0.034505895 0.133494099 0.035357533 0.033462916 0.030121749 0.005803593 0.005277649 0.006746047 0.008634142 0.00644899 0.011522977 0.01392455 0.019290595 0.013531025 0.011637433 0.01612436 0.009996911 0.015754024 0.06202021 0.061704678 0.121014644 0.16323436 0.074330939 Carotene 0.000530981 0.000348381 0.000377413 2.950290987 0.693178446 0.000641602 5.231575942 0.000769922 0.000769922 2.758041798 0.000874912 0.000663726 0.000769922 0.000124181 0.000116655 0.00012832 0.000171094 0.000139986 0.000202611 0.000174982 0.175714011 0.178177297 0.22927415 0.000290537 0.383416619 0.000370155 0.000334749 0.000256641 3.654504572 2.883228683 2.2141041 Desthiobiotin 0.000595173 0.000390498 0.00042304 0.00222358 0.002585344 0.001864065 0.006567507 0.001764082 0.000472796 0.002544665 0.000187898 0.000142543 0.00016535 0.000139194 0.000130758 0.000143833 0.000191778 0.000156909 0.000227105 4.26E-05 4.60E-05 4.48E-05 0.00052155 0.000529634 0.000428627 0.000109384 9.89E-05 7.58E-05 0.002360618 0.001677009 0.00206247 Glutathione 0.000975517 0.000640045 0.000693382 0.486045496 1.277703429 0.001178749 0.197435797 0.098717898 0.098717898 0.079611208 0.001607385 0.001219396 0.001414499 0.000228145 0.000214318 0.00023575 0.000314333 0.000257182 0.000372237 0.137691852 0.166990643 0.1780446 0.293356456 0.315593451 0.221636498 0.036484558 0.032994731 0.02529596 0.619995528 0.001140725 0.695552774 Hydroxo B12 0.001125286 0.00073831 0.000799836 0.402475409 0.365846177 0.305797383 7.99E-05 4.00E-05 4.00E-05 0.025997559 0.237400761 0.193189535 0.260996908 0.000263172 0.000247222 0.000271944 0.000362592 0.000296666 0.000429386 0.000476253 0.000513607 0.000500123 0.00145518 0.00145518 0.001175679 0.001853955 0.001676621 0.001285409 0.400204789 0.261422262 0.3295149 IAA 0.060253792 0.047430614 0.042751685 0.300525791 0.128706502 0.208310133 2.838322643 0.339878789 0.733798482 0.175765564 0.049152515 0.051860333 0.048077993 0.029789892 0.027818186 0.024167876 0.016870743 0.014129644 0.025693933 0.040989112 0.034467856 0.033122433 0.065697498 0.040885981 0.012450118 0.10954593 0.191895756 0.135145102 0.629331743 0.361338416 0.653256558 Indole 3 acetamide 0.00041209 0.00017493 0.000164587 0.004489822 0.001881444 0.003762736 0.025809919 0.004598811 0.009289786 0.056865075 5.12E-06 3.10E-06 4.32E-06 0.00029969 0.000351844 0.000469318 0.00084581 7.04E-05 0.000485467 0.000482956 0.000821498 0.000382239 0.000318971 0.000767589 0.001105656 0.001118346 0.00313148 0.002114217 0.007242372 0.004606118 0.009796374 Indole 3 methyl acetate 0.002457949 0.001612681 0.001747072 0.011390696 0.01161007 0.002216527 0.075061076 0.033729988 0.023037059 0.031664732 0.001119825 0.000849522 0.000985446 0.000574843 0.000540004 0.000594004 0.000792006 0.000648005 0.000937902 0.002575235 0.002777214 0.002704304 0.000732817 0.000732817 0.000592062 0.000933637 0.007103397 0.002908126 0.02761963 0.013992498 0.001159359 Isobutyryl-L-carnitine 0.153254465 0.177578187 0.142476783 0.87131434 0.659320551 0.667089913 3.816093384 0.782727849 1.071013158 2.070364262 0.187022222 0.15241608 0.258353557 0.079263674 0.125733104 0.167845838 0.144351493 0.070821195 0.112692281 0.086862366 0.136170181 0.109321853 0.25142549 0.186078894 0.257476103 0.246270937 0.256618355 0.232131107 0.59643787 0.571825658 0.551233291 Kynurenine 0.053488633 0.022705661 0.021363085 0.073838611 0.044296624 0.067886016 0.679197745 0.053335843 0.068819893 0.102867365 0.057818893 0.034956985 0.04882161 0.007418978 0.012630073 0.013911581 0.019707965 0.009136533 0.014381482 0.00892658 0.016282334 0.01062999 0.024646487 0.01891213 0.020293644 0.032797122 0.026177897 0.017442289 0.074563012 0.103659945 0.115515032 Methylthioadenosine 0.001828888 0.002555585 0.001840518 0.262013668 0.122662283 0.165355179 0.060241613 0.056690887 0.031975074 0.102784568 0.059859305 0.033563058 0.069272618 0.004777824 0.00979383 0.011480258 0.023847922 0.007698141 0.013145274 0.013032299 0.022123851 0.014848272 0.056244827 0.02757536 0.024297303 0.021779586 0.039654918 0.032226124 0.108801719 0.167345146 0.000393231 Phenylalanine 0.676193182 1.29305499 1.008691052 52.32495506 45.49025419 37.67366917 134.2120597 14.17085386 7.289807701 45.40138067 30.05946889 25.77788591 42.55269784 5.423392677 5.31648311 6.593825308 9.700715372 6.650128047 10.28333442 9.738905352 13.62396048 15.01505389 18.62142108 20.4743036 17.13862985 12.46662342 14.79386327 14.6663741 66.98031361 65.4176683 71.8247896 Pyridoxal 0.013611595 0.010859356 0.009725119 0.030197889 0.026664199 0.039020294 0.341925537 0.060055909 0.036332314 0.10380266 0.023365053 0.041782821 0.050551615 0.004997929 0.004332593 0.005097816 0.007229049 0.00537544 0.009195132 0.0038976 0.004186748 0.006065481 0.011441488 0.007022064 0.010222169 0.01464396 0.011250665 0.015871569 0.060271966 0.04306134 0.048258762 RP B12 0.004508676 0.002958181 0.003204696 0.107192373 0.128964586 0.114887877 0.020810415 0.010405207 0.010405207 0.008391296 0.069999664 0.052353007 0.090068022 0.001054448 0.000990542 0.001089597 0.001452796 0.001188651 0.001720416 0.001288916 0.001390008 0.001353516 0.002183872 0.002183872 0.001764409 0.002782337 0.0025162 0.001929087 0.10447481 0.092163902 0.080497891 Sulfurol 0.000147627 9.69E-05 0.000104931 0.002437448 0.00316085 0.000232197 1.86E-06 9.30E-07 9.30E-07 7.50E-07 0.002414804 0.000480448 0.001901219 3.45E-05 3.24E-05 3.57E-05 4.76E-05 3.89E-05 5.63E-05 5.34E-05 5.76E-05 5.61E-05 6.00E-05 6.00E-05 4.85E-05 7.65E-05 6.92E-05 5.30E-05 0.003195157 0.002420997 0.001893684 Tryptophan 0.240040244 0.315762338 0.26659941 14.74825134 8.92349932 7.968918412 40.9180622 5.846094047 2.028131552 14.60286999 4.508724255 2.955239412 5.603282137 0.703783079 0.961166022 1.126701079 1.615746007 0.715155333 1.159524814 1.000908803 1.827647671 1.645988478 2.861822431 1.704281504 2.781795742 1.749188207 2.509360856 1.728686343 7.821637519 11.99363256 12.61330052 Vitamin B1 2.58E-05 1.59E-05 1.14E-05 0.807251299 0.794351556 2.000860551 0.089094351 3.96E-05 4.78E-05 0.011682092 0.6463021 0.525239092 0.584858089 2.69E-06 7.20E-06 5.51E-06 2.20E-05 0.001501214 0.003023933 4.03E-06 0.004112187 0.004956497 8.56E-06 8.29E-06 4.82E-06 8.16E-06 0.007698824 0.003082361 0.816387912 0.620931067 0.556161599 Vitamin B2 0.003751476 0.002072677 0.003938633 0.077952286 0.082232243 0.037373478 0.659269466 0.063411972 0.047647154 0.177242093 0.020571456 0.015453901 0.011779204 0.006295326 0.001529978 0.00307825 0.004122857 0.005244905 0.005919769 0.005658578 0.010009624 0.021203228 0.014919003 0.00608861 0.011189344 0.006232172 0.019228698 0.015458871 0.032961691 0.029544929 0.036166395 Vitamin B5 0.001228955 0.00464601 0.003781638 0.066785491 0.059698242 0.079092083 0.003077292 0.050180261 0.001196359 0.101732857 0.019039398 0.030828531 0.034431483 0.008038488 0.005345397 0.004485114 0.008917273 0.007245442 0.014075187 0.009608382 0.010995146 0.018619328 0.018520475 0.027655813 0.016609494 0.000949031 0.000883606 0.000913817 0.082775948 0.053762192 0.065188997 Vitamin B6 0.026749093 0.011354858 0.01068345 0.013705695 0.008222202 0.012600792 0.045400396 0.006913892 0.00892108 0.024349905 0.033865007 0.020474597 0.028595224 0.003710152 0.028959132 0.018358462 0.044059806 0.016643361 0.019241286 0.027056407 0.050363414 0.022604965 0.067091994 0.00659109 0.028897205 0.143966313 0.131812942 0.078699148 0.108217846 0.170385215 0.165451758 Xanthine 0.385162744 0.575541352 0.376452573 3.82420614 3.617976832 1.732643152 12.8917619 4.013975925 2.503160867 4.0254857 0.459728526 0.331418353 0.563327172 0.401590246 0.596412655 0.292430895 0.357887525 0.404594861 0.39070229 0.601626036 1.271785798 0.866956208 0.533779344 0.406194423 0.537365871 0.701697275 1.365964228 0.794513906 1.235800748 1.900847439 1.595140348 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT_minute Empirical_Formula PubChem_Formula PubChem_Code KEGG_Code 3OHC12-HSL 300.217484 9.275 C16H29NO4 NA NA NA Sulfurol 144.048311 1 C6H9NOS NA NA cpd:C04294 7-dehydrocholesterol 367.336475 13.89 C27H44O C27H44O 439423 cpd:C01164 Agmatine 131.129671 0.62 C5H14N4 C5H14N4 199 cpd:C00179 Carotene 536.4382 16.42 C40H56 C40H56 5280489 cpd:C02094 RP B12 678.2894 5.02 C63H88CoN14O14P C63H88CoN14O14P 5311498 cpd:C02823 Desthiobiotin 215.139568 4.5 C10H18N2O3 C10H18N2O3 643 cpd:C01909 Glutathione 308.091634 0.87 C10H17N3O6S C10H17N3O6S 124886 cpd:C00051 Hydroxo B12 664.7861 4.35 C62H89CoN13O15P C62H90CoN13O15P-2 70678542 cpd:C08230 Indole 3 acetamide 175.087138 4.02 C10H10N2O C10H10N2O 397 cpd:C02693 IAA 176.071154 5.41 C10H9NO2 C10H9NO2 802 cpd:C00954 Indole 3 methyl acetate 190.086804 7.31 C11H11NO2 NA NA cpd:C20635 Isobutyryl-L-carnitine 232.154884 1.3 C11H21NO4 NA NA NA Kynurenine 209.092618 1.27 C10H12N2O3 C10H12N2O3 161166 cpd:C00328 Phenylalanine 166.086804 1.15 C9H11NO2 NA NA cpd:C00079 Tryptophan 205.097703 2.07 C11H12N2O2 NA NA cpd:C00078 Methylthioadenosine 298.097387 2.1 C11H15N5O3S NA NA cpd:C00170 3OC12-HSL 298.201834 9.75 C16H27NO4 C16H27NO4 127864 NA 3OC8-HSL 242.139234 5.28 C12H19NO4 NA NA cpd:C11841 C14-HSL 312.253869 11.4 C18H33NO3 NA NA NA Vitamin B5 220.118498 1.17 C9H17NO5 C9H17NO5 6613 cpd:C00864 Pyridoxal 168.066069 0.86 C8H9NO3 C8H9NO3 1050 cpd:C00250 Vitamin B6 170.081719 0.88 C8H11NO3 C8H11NO3 1054 cpd:C00314 Vitamin B2 377.146111 4.39 C17H20N4O6 C17H20N4O6 493570 cpd:C00255 Adenosyl Methionine 399.145066 0.71 C15H22N6O5S C15H22N6O5S 34755 cpd:C00019 Vitamin B1 265.112308 0.69 C12H17N4OS C12H17N4OS+ 1130 cpd:C00378 Xanthine 153.041251 1.11 C5H4N4O2 C5H4N4O2 1188 cpd:C00385 METABOLITES_END #END