#METABOLOMICS WORKBENCH bpdurham_20211210_113927 DATATRACK_ID:2977 STUDY_ID:ST002159 ANALYSIS_ID:AN003535 PROJECT_ID:PR001372 VERSION 1 CREATED_ON May 5, 2022, 6:49 am #PROJECT PR:PROJECT_TITLE Marine microbial culture metabolomics PR:PROJECT_SUMMARY Targeted and untargeted metabolomes were generated for a variety of marine PR:PROJECT_SUMMARY microbial taxa including eukaryotic phytoplankton, cyanobacteria, archaea, and PR:PROJECT_SUMMARY heterotrophic bacteria. PR:INSTITUTE University of Washington PR:DEPARTMENT Oceanography PR:LABORATORY Ingalls PR:LAST_NAME Durham PR:FIRST_NAME Bryndan PR:ADDRESS 2033 Mowry Rd CGRC 415 PR:EMAIL b.durham@ufl.edu PR:PHONE 3522946312 PR:FUNDING_SOURCE NSF and Simons Foundation PR:PUBLICATIONS Durham et al., Frontiers in Marine Science #STUDY ST:STUDY_TITLE Chemotaxonomic patterns in intracellular metabolites of marine microbial ST:STUDY_TITLE plankton ST:STUDY_SUMMARY Targeted and untargeted metabolomes were generated for a variety of marine ST:STUDY_SUMMARY microbial taxa including eukaryotic phytoplankton, cyanobacteria, archaea, and ST:STUDY_SUMMARY heterotrophic bacteria. Microbial metabolism generates small organic molecules ST:STUDY_SUMMARY that reflect both the biochemical and physiological diversity as well as the ST:STUDY_SUMMARY taxonomic specificity of biological processes. These small molecules serve as ST:STUDY_SUMMARY the conduit for taxon-specific signaling and exchange. We used liquid ST:STUDY_SUMMARY chromatography-mass spectrometry (LC-MS)-based metabolomics to taxonomically ST:STUDY_SUMMARY categorize metabolites that include small molecules in central and secondary ST:STUDY_SUMMARY metabolism across 42 taxa representing numerically dominant and metabolically ST:STUDY_SUMMARY important lineages of microbial autotrophs and heterotrophs. ST:INSTITUTE University of Washington ST:DEPARTMENT Oceanography ST:LABORATORY Ingalls ST:LAST_NAME Durham ST:FIRST_NAME Bryndan ST:ADDRESS 2033 Mowry Rd., CGRCRm 404 ST:EMAIL b.durham@ufl.edu ST:PHONE 3522946312 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Marine Plankton #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 Emiliania huxleyi CCMP2090 161107_Smp_2090_A Replicate:A RAW_FILE_NAME=161107_Smp_2090_A SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP2090 161107_Smp_2090_B Replicate:B RAW_FILE_NAME=161107_Smp_2090_B SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP2090 161107_Smp_2090_C Replicate:C RAW_FILE_NAME=161107_Smp_2090_C SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP2090 - media blank 161107_Blk_MediaBlk_DiatomC Replicate:A RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomC SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 161107_Smp_371_A Replicate:A RAW_FILE_NAME=161107_Smp_371_A SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 161107_Smp_371_B Replicate:B RAW_FILE_NAME=161107_Smp_371_B SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 161107_Smp_371_C Replicate:C RAW_FILE_NAME=161107_Smp_371_C SUBJECT_SAMPLE_FACTORS Emiliania huxleyi CCMP371 - media blank 161107_Blk_MediaBlk_DiatomYBC Replicate:A RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomYBC SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 161107_Smp_Cy_A Replicate:A RAW_FILE_NAME=161107_Smp_Cy_A SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 161107_Smp_Cy_B Replicate:B RAW_FILE_NAME=161107_Smp_Cy_B SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 161107_Smp_Cy_C Replicate:C RAW_FILE_NAME=161107_Smp_Cy_C SUBJECT_SAMPLE_FACTORS Cyclotella meneghiniana CCMP338 - media blank 161107_Blk_MediaBlk_DiatomA Replicate:A RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomA SUBJECT_SAMPLE_FACTORS Navicula pelliculosa CCMP543 170213_Smp_Np_A_rerun Replicate:A RAW_FILE_NAME=170213_Smp_Np_A_rerun SUBJECT_SAMPLE_FACTORS Navicula pelliculosa CCMP543 170213_Smp_Np_C_rerun Replicate:B RAW_FILE_NAME=170213_Smp_Np_C_rerun SUBJECT_SAMPLE_FACTORS Navicula pelliculosa CCMP543 170213_Smp_Np_F Replicate:C RAW_FILE_NAME=170213_Smp_Np_F SUBJECT_SAMPLE_FACTORS Navicula and Phaeodactylum and Thalassiosira pseudonana - media blank 161107_Blk_MediaBlk_DiatomZ Replicate:A RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomZ SUBJECT_SAMPLE_FACTORS Phaeodactylum tricornutum CCMP2561 170213_Smp_Pt_C Replicate:A RAW_FILE_NAME=170213_Smp_Pt_C SUBJECT_SAMPLE_FACTORS Phaeodactylum tricornutum CCMP2561 170213_Smp_Pt_F_rerun Replicate:F RAW_FILE_NAME=170213_Smp_Pt_F_rerun SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x 170213_Smp_Pcx_A Replicate:A RAW_FILE_NAME=170213_Smp_Pcx_A SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x 170213_Smp_Pcx_B Replicate:B RAW_FILE_NAME=170213_Smp_Pcx_B SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x 170213_Smp_Pcx_C Replicate:C RAW_FILE_NAME=170213_Smp_Pcx_C SUBJECT_SAMPLE_FACTORS Pseudo-nitzschia pungens Pc55x - media blank 170213_Blk_MediaBlk_Pc55x Replicate:A RAW_FILE_NAME=170213_Blk_MediaBlk_Pc55x SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 161107_Smp_To_A Replicate:A RAW_FILE_NAME=161107_Smp_To_A SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 161107_Smp_To_B Replicate:B RAW_FILE_NAME=161107_Smp_To_B SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 161107_Smp_To_C Replicate:C RAW_FILE_NAME=161107_Smp_To_C SUBJECT_SAMPLE_FACTORS Thalassiosira oceanica CCMP1005 - media blank 161107_Blk_MediaBlk_DiatomB Replicate:A RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomB SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 161107_Smp_Tp_A Replicate:A RAW_FILE_NAME=161107_Smp_Tp_A SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 161107_Smp_Tp_E Replicate:E RAW_FILE_NAME=161107_Smp_Tp_E SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 161107_Smp_Tp_F Replicate:F RAW_FILE_NAME=161107_Smp_Tp_F SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 170821_Smp_1771_A Replicate:A RAW_FILE_NAME=170821_Smp_1771_A SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 170821_Smp_1771_B Replicate:B RAW_FILE_NAME=170821_Smp_1771_B SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 170821_Smp_1771_C Replicate:C RAW_FILE_NAME=170821_Smp_1771_C SUBJECT_SAMPLE_FACTORS Alexandrium tamarense CCMP1771 - media blank 170821_Blk_FilterBlk_71 Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_71 SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 170821_Smp_1314_A Replicate:A RAW_FILE_NAME=170821_Smp_1314_A SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 170821_Smp_1314_B Replicate:B RAW_FILE_NAME=170821_Smp_1314_B SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 170821_Smp_1314_C Replicate:C RAW_FILE_NAME=170821_Smp_1314_C SUBJECT_SAMPLE_FACTORS Amphidinium carterae CCMP1314 - media blank 170821_Blk_FilterBlk_N Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_N SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 170821_Smp_449_A Replicate:A RAW_FILE_NAME=170821_Smp_449_A SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 170821_Smp_449_B Replicate:B RAW_FILE_NAME=170821_Smp_449_B SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 170821_Smp_449_C Replicate:C RAW_FILE_NAME=170821_Smp_449_C SUBJECT_SAMPLE_FACTORS Heterocapsa triquetra CCMP449 - media blank 170821_Blk_FilterBlk_49 Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_49 SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 170821_Smp_2021_A Replicate:A RAW_FILE_NAME=170821_Smp_2021_A SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 170821_Smp_2021_B Replicate:B RAW_FILE_NAME=170821_Smp_2021_B SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 170821_Smp_2021_C Replicate:C RAW_FILE_NAME=170821_Smp_2021_C SUBJECT_SAMPLE_FACTORS Lingulodinium polyedra CCMP2021 - media blank 170821_Blk_FilterBlk_21 Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_21 SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 170821_Smp_1545_A Replicate:A RAW_FILE_NAME=170821_Smp_1545_A SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 170821_Smp_1545_B Replicate:B RAW_FILE_NAME=170821_Smp_1545_B SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 170821_Smp_1545_C Replicate:C RAW_FILE_NAME=170821_Smp_1545_C SUBJECT_SAMPLE_FACTORS Micromonas pusilla CCMP1545 - media blank 170821_Blk_FilterBlk_O Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_O SUBJECT_SAMPLE_FACTORS Ostreococcus lucimarinus CCMP3430 180227_Smp_3430_A Replicate:A RAW_FILE_NAME=180227_Smp_3430_A SUBJECT_SAMPLE_FACTORS Ostreococcus lucimarinus CCMP3430 180227_Smp_3430_B Replicate:B RAW_FILE_NAME=180227_Smp_3430_B SUBJECT_SAMPLE_FACTORS Ostreococcus lucimarinus CCMP3430 180227_Smp_3430_C Replicate:C RAW_FILE_NAME=180227_Smp_3430_C SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 161114_Smp_8501_B Replicate:B RAW_FILE_NAME=161114_Smp_8501_B SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 161114_Smp_8501_C Replicate:C RAW_FILE_NAME=161114_Smp_8501_C SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 161114_Smp_8501_D Replicate:D RAW_FILE_NAME=161114_Smp_8501_D SUBJECT_SAMPLE_FACTORS Crocosphaera watsonii WH8501 - media blank 161114_Blk_MediaBlk_A Replicate:A RAW_FILE_NAME=161114_Blk_MediaBlk_A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314 170821_Smp_1314P_A Replicate:A RAW_FILE_NAME=170821_Smp_1314P_A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314 170821_Smp_1314P_B Replicate:B RAW_FILE_NAME=170821_Smp_1314P_B SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314 170821_Smp_1314P_C Replicate:C RAW_FILE_NAME=170821_Smp_1314P_C SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus 1314 - media blank 170821_Blk_FilterBlk_1314P Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_1314P SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 170821_Smp_As9601_A Replicate:A RAW_FILE_NAME=170821_Smp_As9601_A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 170821_Smp_As9601_B Replicate:B RAW_FILE_NAME=170821_Smp_As9601_B SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 170821_Smp_As9601_C Replicate:C RAW_FILE_NAME=170821_Smp_As9601_C SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus AS9601 - media blank 170821_Blk_FilterBlk_As9601 Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_As9601 SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus MED4 161114_Smp_MED4_D Replicate:D RAW_FILE_NAME=161114_Smp_MED4_D SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus MED4 161114_Smp_MED4_E Replicate:E RAW_FILE_NAME=161114_Smp_MED4_E SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus MED4 161114_Smp_MED4_F Replicate:F RAW_FILE_NAME=161114_Smp_MED4_F SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A 170821_Smp_Nat_A Replicate:A RAW_FILE_NAME=170821_Smp_Nat_A SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A 170821_Smp_Nat_B Replicate:B RAW_FILE_NAME=170821_Smp_Nat_B SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A 170821_Smp_Nat_C Replicate:C RAW_FILE_NAME=170821_Smp_Nat_C SUBJECT_SAMPLE_FACTORS Prochlorococcus marinus Natl2A - media blank 170821_Blk_FilterBlk_Nat Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_Nat SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH7803 161114_Smp_7803_B Replicate:B RAW_FILE_NAME=161114_Smp_7803_B SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH7803 161114_Smp_7803_F Replicate:F RAW_FILE_NAME=161114_Smp_7803_F SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH8102 161114_Smp_8102_A Replicate:A RAW_FILE_NAME=161114_Smp_8102_A SUBJECT_SAMPLE_FACTORS Synechococcus sp. WH8102 161114_Smp_8102_F Replicate:F RAW_FILE_NAME=161114_Smp_8102_F SUBJECT_SAMPLE_FACTORS Synechococcus and MED4 - media blank 161114_Blk_MediaBlk_C Replicate:A RAW_FILE_NAME=161114_Blk_MediaBlk_C SUBJECT_SAMPLE_FACTORS Croceibacter sp. SA60 161116_Smp_SA60_A Replicate:A RAW_FILE_NAME=161116_Smp_SA60_A SUBJECT_SAMPLE_FACTORS Croceibacter sp. SA60 161116_Smp_SA60_B Replicate:B RAW_FILE_NAME=161116_Smp_SA60_B SUBJECT_SAMPLE_FACTORS Croceibacter sp. SA60 161116_Smp_SA60_C Replicate:C RAW_FILE_NAME=161116_Smp_SA60_C SUBJECT_SAMPLE_FACTORS Hyphomonas sp. SA36 170117_Smp_SA36_A Replicate:A RAW_FILE_NAME=170117_Smp_SA36_A SUBJECT_SAMPLE_FACTORS Hyphomonas sp. SA36 170117_Smp_SA36_B Replicate:B RAW_FILE_NAME=170117_Smp_SA36_B SUBJECT_SAMPLE_FACTORS Hyphomonas sp. SA36 170117_Smp_SA36_C Replicate:C RAW_FILE_NAME=170117_Smp_SA36_C SUBJECT_SAMPLE_FACTORS Limnobacter sp. SA59 161116_Smp_SA59_A Replicate:A RAW_FILE_NAME=161116_Smp_SA59_A SUBJECT_SAMPLE_FACTORS Limnobacter sp. SA59 161116_Smp_SA59_B Replicate:B RAW_FILE_NAME=161116_Smp_SA59_B SUBJECT_SAMPLE_FACTORS Limnobacter sp. SA59 161116_Smp_SA59_C Replicate:C RAW_FILE_NAME=161116_Smp_SA59_C SUBJECT_SAMPLE_FACTORS Marinobacter sp. SA55 170213_Smp_SA55_A_rerun Replicate:A RAW_FILE_NAME=170213_Smp_SA55_A_rerun SUBJECT_SAMPLE_FACTORS Marinobacter sp. SA55 170213_Smp_SA55_B_rerun Replicate:B RAW_FILE_NAME=170213_Smp_SA55_B_rerun SUBJECT_SAMPLE_FACTORS Marinobacter sp. SA55 170213_Smp_SA55_C_rerun Replicate:C RAW_FILE_NAME=170213_Smp_SA55_C_rerun SUBJECT_SAMPLE_FACTORS Pseudoalteromonas sp. SA7 170213_Smp_SA7_A_rerun Replicate:A RAW_FILE_NAME=170213_Smp_SA7_A_rerun SUBJECT_SAMPLE_FACTORS Pseudoalteromonas sp. SA7 170213_Smp_SA7_B_rerun Replicate:B RAW_FILE_NAME=170213_Smp_SA7_B_rerun SUBJECT_SAMPLE_FACTORS Pseudoalteromonas sp. SA7 170213_Smp_SA7_C_rerun Replicate:C RAW_FILE_NAME=170213_Smp_SA7_C_rerun SUBJECT_SAMPLE_FACTORS Bacteria - media blank 170213_Blk_MediaBlk_B Replicate:B RAW_FILE_NAME=170213_Blk_MediaBlk_B SUBJECT_SAMPLE_FACTORS Roseobacter denitrifcans Och 114 170117_Smp_Och_A Replicate:A RAW_FILE_NAME=170117_Smp_Och_A SUBJECT_SAMPLE_FACTORS Roseobacter denitrifcans Och 114 170117_Smp_Och_B Replicate:B RAW_FILE_NAME=170117_Smp_Och_B SUBJECT_SAMPLE_FACTORS Roseobacter denitrifcans Och 114 170117_Smp_Och_C Replicate:C RAW_FILE_NAME=170117_Smp_Och_C SUBJECT_SAMPLE_FACTORS Roseovarius sp. SA33 161107_Smp_SA33_A Replicate:A RAW_FILE_NAME=161107_Smp_SA33_A SUBJECT_SAMPLE_FACTORS Roseovarius sp. SA33 161107_Smp_SA33_B Replicate:B RAW_FILE_NAME=161107_Smp_SA33_B SUBJECT_SAMPLE_FACTORS Roseovarius sp. SA33 161107_Smp_SA33_C Replicate:C RAW_FILE_NAME=161107_Smp_SA33_C SUBJECT_SAMPLE_FACTORS Ruegeria pomeroyi DSS-3 170117_Smp_DSS3_A Replicate:A RAW_FILE_NAME=170117_Smp_DSS3_A SUBJECT_SAMPLE_FACTORS Ruegeria pomeroyi DSS-3 170117_Smp_DSS3_B Replicate:B RAW_FILE_NAME=170117_Smp_DSS3_B SUBJECT_SAMPLE_FACTORS Ruegeria pomeroyi DSS-3 170117_Smp_DSS3_C Replicate:C RAW_FILE_NAME=170117_Smp_DSS3_C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA11 170117_Smp_SA11_A Replicate:A RAW_FILE_NAME=170117_Smp_SA11_A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA11 170117_Smp_SA11_B Replicate:B RAW_FILE_NAME=170117_Smp_SA11_B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA11 170117_Smp_SA11_C Replicate:C RAW_FILE_NAME=170117_Smp_SA11_C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA16 161116_Smp_SA16_A Replicate:A RAW_FILE_NAME=161116_Smp_SA16_A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA16 161116_Smp_SA16_B Replicate:B RAW_FILE_NAME=161116_Smp_SA16_B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA16 161116_Smp_SA16_C Replicate:C RAW_FILE_NAME=161116_Smp_SA16_C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA30 161107_Smp_SA30_A Replicate:A RAW_FILE_NAME=161107_Smp_SA30_A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA30 161107_Smp_SA30_B Replicate:B RAW_FILE_NAME=161107_Smp_SA30_B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA30 161107_Smp_SA30_C Replicate:C RAW_FILE_NAME=161107_Smp_SA30_C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA44 170117_Smp_SA44_B Replicate:B RAW_FILE_NAME=170117_Smp_SA44_B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA44 170117_Smp_SA44_C Replicate:C RAW_FILE_NAME=170117_Smp_SA44_C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA48 170117_Smp_SA48_A Replicate:A RAW_FILE_NAME=170117_Smp_SA48_A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA48 170117_Smp_SA48_B Replicate:B RAW_FILE_NAME=170117_Smp_SA48_B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA48 170117_Smp_SA48_C Replicate:C RAW_FILE_NAME=170117_Smp_SA48_C SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA53 170117_Smp_SA53_A Replicate:A RAW_FILE_NAME=170117_Smp_SA53_A SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA53 170117_Smp_SA53_B Replicate:B RAW_FILE_NAME=170117_Smp_SA53_B SUBJECT_SAMPLE_FACTORS Sulfitobacter sp. SA53 170117_Smp_SA53_C Replicate:C RAW_FILE_NAME=170117_Smp_SA53_C SUBJECT_SAMPLE_FACTORS Thalassospira sp. SA42 161116_Smp_SA42_A Replicate:A RAW_FILE_NAME=161116_Smp_SA42_A SUBJECT_SAMPLE_FACTORS Thalassospira sp. SA42 161107_Smp_SA42_B Replicate:B RAW_FILE_NAME=161107_Smp_SA42_B SUBJECT_SAMPLE_FACTORS Thalassospira sp. SA42 161107_Smp_SA42_C Replicate:C RAW_FILE_NAME=161107_Smp_SA42_C SUBJECT_SAMPLE_FACTORS Bacteria - media blank 170117_Blk_MediaBlk_A Replicate:A RAW_FILE_NAME=170117_Blk_MediaBlk_A SUBJECT_SAMPLE_FACTORS Bacteria - media blank 161116_Blk_MediaBlk_B Replicate:A RAW_FILE_NAME=161116_Blk_MediaBlk_B SUBJECT_SAMPLE_FACTORS Bacteria - media blank 161107_Blk_MediaBlk_A Replicate:A RAW_FILE_NAME=161107_Blk_MediaBlk_A SUBJECT_SAMPLE_FACTORS Chrysochromulina acantha 180227_Smp_Ca_A Replicate:A RAW_FILE_NAME=180227_Smp_Ca_A SUBJECT_SAMPLE_FACTORS Chrysochromulina acantha 180227_Smp_Ca_B Replicate:B RAW_FILE_NAME=180227_Smp_Ca_B SUBJECT_SAMPLE_FACTORS Chrysochromulina acantha 180227_Smp_Ca_C Replicate:C RAW_FILE_NAME=180227_Smp_Ca_C SUBJECT_SAMPLE_FACTORS Chrysochromulina rotalis 180227_Smp_Cr_A Replicate:A RAW_FILE_NAME=180227_Smp_Cr_A SUBJECT_SAMPLE_FACTORS Chrysochromulina rotalis 180227_Smp_Cr_B Replicate:B RAW_FILE_NAME=180227_Smp_Cr_B SUBJECT_SAMPLE_FACTORS Chrysochromulina rotalis 180227_Smp_Cr_C Replicate:C RAW_FILE_NAME=180227_Smp_Cr_C SUBJECT_SAMPLE_FACTORS Chrysochromulina simplex 180227_Smp_Cs_A Replicate:A RAW_FILE_NAME=180227_Smp_Cs_A SUBJECT_SAMPLE_FACTORS Chrysochromulina simplex 180227_Smp_Cs_B Replicate:B RAW_FILE_NAME=180227_Smp_Cs_B SUBJECT_SAMPLE_FACTORS Chrysochromulina simplex 180227_Smp_Cs_C Replicate:C RAW_FILE_NAME=180227_Smp_Cs_C SUBJECT_SAMPLE_FACTORS Chrysochromulina tobinii Cattolico 180227_Smp_P3_A Replicate:A RAW_FILE_NAME=180227_Smp_P3_A SUBJECT_SAMPLE_FACTORS Chrysochromulina tobinii Cattolico 180227_Smp_P3_B Replicate:B RAW_FILE_NAME=180227_Smp_P3_B SUBJECT_SAMPLE_FACTORS Chrysochromulina tobinii Cattolico 180227_Smp_P3_C Replicate:C RAW_FILE_NAME=180227_Smp_P3_C SUBJECT_SAMPLE_FACTORS Chrysochromulina parva Lackey 180227_Smp_116-1_A Replicate:A RAW_FILE_NAME=180227_Smp_116-1_A SUBJECT_SAMPLE_FACTORS Chrysochromulina parva Lackey 180227_Smp_116-1_B Replicate:B RAW_FILE_NAME=180227_Smp_116-1_B SUBJECT_SAMPLE_FACTORS Chrysochromulina parva Lackey 180227_Smp_116-1_C Replicate:C RAW_FILE_NAME=180227_Smp_116-1_C SUBJECT_SAMPLE_FACTORS Chrysochromulina - media blank 180227_Blk_MediaBlk_LInoSi Replicate:A RAW_FILE_NAME=180227_Blk_MediaBlk_LInoSi SUBJECT_SAMPLE_FACTORS Chrysochromulina - media blank 180227_Blk_MediaBlk_RAC5 Replicate:A RAW_FILE_NAME=180227_Blk_MediaBlk_RAC5 SUBJECT_SAMPLE_FACTORS Nitrosopumilus maritimus SCM1 180130_Smp_Exp_1 Replicate:1 RAW_FILE_NAME=180130_Smp_Exp_1 SUBJECT_SAMPLE_FACTORS Nitrosopumilus maritimus SCM1 180130_Smp_Exp_2 Replicate:2 RAW_FILE_NAME=180130_Smp_Exp_2 SUBJECT_SAMPLE_FACTORS Nitrosopumilus maritimus SCM1 180130_Smp_Exp_3 Replicate:3 RAW_FILE_NAME=180130_Smp_Exp_3 SUBJECT_SAMPLE_FACTORS Nitrosopumilus maritimus SCM1 - media blank 180130_Blk_MediaBlk_1 Replicate:1 RAW_FILE_NAME=180130_Blk_MediaBlk_1 SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp10_A Replicate:A RAW_FILE_NAME=170821_Smp_Tp10_A SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp10_B Replicate:B RAW_FILE_NAME=170821_Smp_Tp10_B SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp10_C Replicate:C RAW_FILE_NAME=170821_Smp_Tp10_C SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp28_A Replicate:A RAW_FILE_NAME=170821_Smp_Tp28_A SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp28_B Replicate:B RAW_FILE_NAME=170821_Smp_Tp28_B SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp28_C Replicate:C RAW_FILE_NAME=170821_Smp_Tp28_C SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp35_A Replicate:A RAW_FILE_NAME=170821_Smp_Tp35_A SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp35_B Replicate:B RAW_FILE_NAME=170821_Smp_Tp35_B SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 170821_Smp_Tp35_C Replicate:C RAW_FILE_NAME=170821_Smp_Tp35_C SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 - media blank 170821_Blk_FilterBlk_Tp10 Replicate:A RAW_FILE_NAME=170821_Blk_FilterBlk_Tp10 SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 - media blank 170821_Blk_FilterBlk_Tp28 Replicate:B RAW_FILE_NAME=170821_Blk_FilterBlk_Tp28 SUBJECT_SAMPLE_FACTORS Thalassiosira pseudonana CCMP1335 - media blank 170821_Blk_FilterBlk_Tp35 Replicate:C RAW_FILE_NAME=170821_Blk_FilterBlk_Tp35 #COLLECTION CO:COLLECTION_SUMMARY Cultured marine plankton cells grown to mid-to-late exponential phase were CO:COLLECTION_SUMMARY filtered onto 0.2-micron durapore filters and extracted for metabolites CO:COLLECTION_SUMMARY according to extraction protocol. CO:SAMPLE_TYPE Plankton cells #TREATMENT TR:TREATMENT_SUMMARY Marine plankton were cultured according to standard protocols. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Marine plankton cells were extracted using the described protocols. Each sample SP:SAMPLEPREP_SUMMARY was extracted using a modified Bligh-Dyer extraction. Briefly, filters were cut SP:SAMPLEPREP_SUMMARY up and split between two bead beating tubes containing a mixture of 100 µm and SP:SAMPLEPREP_SUMMARY 400 µm silica beads. Heavy isotope-labeled internal standards were added along SP:SAMPLEPREP_SUMMARY with 750 µL of cold aqueous solved (50:50 methanol:water) and 750 µL of cold SP:SAMPLEPREP_SUMMARY organic solvent (dichloromethane). The samples were shaken on a FastPrep-24 SP:SAMPLEPREP_SUMMARY Homogenizer for 30 seconds and chilled in a -20 ∞C freezer repeatedly for SP:SAMPLEPREP_SUMMARY three cycles of beadbeating and a total of 30 minutes of chilling. The organic SP:SAMPLEPREP_SUMMARY and aqueous layers were separated by spinning samples in a microcentrifuge at SP:SAMPLEPREP_SUMMARY 5,000 rpm for 90 seconds at 4 ∞C. The aqueous layer was removed to a new glass SP:SAMPLEPREP_SUMMARY centrifuge tube. The remaining organic fraction was rinsed three more times with SP:SAMPLEPREP_SUMMARY additions of 750 µL of 50:50 methanol:water. All aqueous rinses were combined SP:SAMPLEPREP_SUMMARY for each sample and dried down under N2 gas. The remaining organic layer was SP:SAMPLEPREP_SUMMARY transferred into a clean glass centrifuge tube and the remaining bead beating SP:SAMPLEPREP_SUMMARY tube was rinsed two more times with cold organic solvent. The combined organic SP:SAMPLEPREP_SUMMARY rinses were centrifuged, transferred to a new tube, and dried under N2 gas. SP:SAMPLEPREP_SUMMARY Dried aqueous fractions were re-dissolved in 380 µL of water. Dried organic SP:SAMPLEPREP_SUMMARY fractions were re-dissolved in 380 µL of 1:1 water:acetonitrile. 20 µL of SP:SAMPLEPREP_SUMMARY isotope-labeled injection standards in water were added to both fractions. Blank SP:SAMPLEPREP_SUMMARY filters were extracted alongside samples as methodological blanks. SP:SAMPLEPREP_PROTOCOL_FILENAME SP_Ingalls_extraction_protocol.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY For HILIC chromatography, a SeQuant ZIC-pHILIC column (5 µm particle size, 2.1 CH:CHROMATOGRAPHY_SUMMARY mm x 150 mm, from Millipore) was used with 10 mM ammonium carbonate in 85:15 CH:CHROMATOGRAPHY_SUMMARY acetonitrile to water (Solvent A) and 10 mM ammonium carbonate in 60:40 water to CH:CHROMATOGRAPHY_SUMMARY acetonitrile (Solvent B) at a flow rate of 0.15 mL/min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:METHODS_FILENAME CH_Ingalls_LC_protocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Ingalls_Metabolomics_MS_Parameters_2015.txt #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS MS acquisition according to attached protocol. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS presence (1), absence (0), or background level (NA) MS_METABOLITE_DATA_START Samples 180130_Smp_Exp_1 180130_Smp_Exp_2 180130_Smp_Exp_3 180130_Blk_MediaBlk_1 180227_Smp_116-1_A 180227_Smp_116-1_B 180227_Smp_116-1_C 180227_Smp_Ca_A 180227_Smp_Ca_B 180227_Smp_Ca_C 180227_Smp_Cr_A 180227_Smp_Cr_B 180227_Smp_Cr_C 180227_Smp_Cs_A 180227_Smp_Cs_B 180227_Smp_Cs_C 180227_Smp_P3_A 180227_Smp_P3_B 180227_Smp_P3_C 180227_Blk_MediaBlk_LInoSi 180227_Blk_MediaBlk_RAC5 170821_Smp_Tp10_A 170821_Smp_Tp10_B 170821_Smp_Tp10_C 170821_Smp_Tp28_A 170821_Smp_Tp28_B 170821_Smp_Tp28_C 170821_Smp_Tp35_A 170821_Smp_Tp35_B 170821_Smp_Tp35_C 170821_Blk_FilterBlk_Tp10 170821_Blk_FilterBlk_Tp28 170821_Blk_FilterBlk_Tp35 Factors Replicate:1 Replicate:2 Replicate:3 Replicate:1 Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Replicate:A Replicate:A Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Replicate:A Replicate:B Replicate:C Acetyl CoA 13C2-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Sucrose 13C-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Trehalose 13C-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Isethionic Acid 13C2-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Sulfoacetic Acid 13C2-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Sulfolactic Acid 13C3-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Adenosine Monophosphate 15N5-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Guanosine Monophosphate 15N5-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 L-Methionine D3-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 L-Cysteic Acid D3-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Succinic Acid D4-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Taurine D4-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-Alanine D3-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-Histidine 15N-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 L-Isoleucine 15N-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-Proline D7-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-Valine D8-HILIC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Thiamine Hydrochloride 13C3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA NA NA NA NA NA NA NA NA NA NA Riboflavin-dioxopyrimidine 13C4 15N2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Acetyl-L-Carnitine-HILIC 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Argininosuccinic Acid-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Carnitine-HILIC 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Citrulline-HILIC 1 1 1 NA NA NA NA 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Glycerophosphocholine-HILIC NA NA NA NA NA NA NA 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Homoserine-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 1 1 1 1 1 1 NA NA NA Methionine Sulfoxide-HILIC 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA N-Acetyl-Lysine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Ornithine-HILIC NA NA NA NA 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Phosphoglyceric Acid-HILIC 1 1 1 NA NA NA NA 0 0 0 0 0 0 NA NA NA NA NA NA NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Propionyl-L-carnitine-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Proline Betaine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 1 1 1 1 1 1 NA NA NA Sucrose-HILIC NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0 0 0 NA NA NA 0 0 0 NA NA NA Trigonelline-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Acetyl CoA-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Aconitic Acid-HILIC 1 1 1 NA NA NA NA 1 1 1 NA NA NA NA NA NA 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Adenine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Adenosine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Adenosyl Homocysteine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Adenosyl Methionine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA ADP-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Amino Propanesulfonic Acid-HILIC 0 0 0 0 0 0 0 NA NA NA NA NA NA 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Aminobutyric Acid-HILIC NA NA NA NA 1 1 1 NA NA NA 1 1 1 NA NA NA 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA AMP-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA ATP-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Betaine-HILIC 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 1 1 1 1 1 1 NA NA NA cAMP-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA cGMP-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Chitobiose-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Choline-HILIC 0 0 0 0 NA NA NA 0 0 0 1 1 1 1 1 1 NA NA NA NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Citric Acid-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Cyclic diGMP-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Cystathionine-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Cystine-HILIC 1 1 1 NA 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Cytidine-HILIC 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA DHAP-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA DHPS-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA DMSP-HILIC 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Ectoine-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA FAD-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Fructose-6-Phosphate-HILIC 1 1 1 NA 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Fumaric Acid-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Gluconic Acid-HILIC 0 0 0 0 1 1 1 NA NA NA 0 0 0 0 0 0 NA NA NA NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Glucose-6-Phosphate-HILIC 1 1 1 NA 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Glucosylglycerol-HILIC 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Glycerol-3-Phosphate-HILIC 1 1 1 NA 0 0 0 NA NA NA NA NA NA NA NA NA 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA GMP-HILIC 1 1 1 NA 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Guanine-HILIC 1 1 1 NA 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Guanosine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Hydroxybutyryl CoA-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Hydroxyectoine-HILIC 0 0 0 0 0 0 0 0 0 0 NA NA NA 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Hypotaurine-HILIC 0 0 0 0 NA NA NA NA NA NA NA NA NA 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Isethionic Acid-HILIC NA NA NA NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Isocitric Acid-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Ketoglutaric Acid-HILIC 1 1 1 NA NA NA NA 0 0 0 NA NA NA 0 0 0 NA NA NA NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Malic Acid-HILIC NA NA NA NA NA NA NA 1 1 1 1 1 1 1 1 1 NA NA NA NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Methyl Malonyl CoA-HILIC 0 0 0 0 0 0 0 NA NA NA 0 0 0 NA NA NA 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Methylphosphonic Acid-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA N-Acetyltaurine-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA N-Methyltaurine-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA NAD-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA NADH-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA NADP-HILIC 1 1 1 NA NA NA NA 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Orotic Acid-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Oxalic Acid-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA PEP-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Picolinic Acid-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Propionyl CoA-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Ribose-5-Phosphate-HILIC 1 1 1 NA 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Sarcosine-HILIC 1 1 1 NA 0 0 0 0 0 0 NA NA NA 1 1 1 0 0 0 NA NA NA NA NA 1 1 1 1 1 1 NA NA NA Shikimic Acid-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Succinic Acid-HILIC NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Succinyl CoA-HILIC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Sulfoacetic Acid-HILIC NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Sulfolactic Acid-HILIC 0 0 0 0 NA NA NA 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Taurine-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA Thymidine-HILIC 1 1 1 NA 0 0 0 NA NA NA 0 0 0 NA NA NA 0 0 0 NA NA 0 0 0 NA NA NA 0 0 0 NA NA NA Thymine-HILIC 1 1 1 NA NA NA NA 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA trans-Hydroxylproline-HILIC 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Trehalose-HILIC 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 0 0 0 0 0 0 0 0 0 NA NA NA UDP-Glucosamine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA UDP-Glucose-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA Uridine-HILIC 1 1 1 NA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA 1 1 1 1 1 1 1 1 1 NA NA NA MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Acetyl CoA 13C2-HILIC C21C(13)2H38N7O17P3S Acetyl CoA-HILIC C23H38N7O17P3S Acetyl-L-Carnitine-HILIC C9H17NO4 Aconitic Acid-HILIC C6H6O6 Adenine-HILIC C5H5N5 Adenosine Monophosphate 15N5-HILIC C10H13N(15)5O7P Adenosine-HILIC C10H13N5O4 Adenosyl Homocysteine-HILIC C14H20N6O5S Adenosyl Methionine-HILIC C15H22N6O5S ADP-HILIC C10H15N5O10P2 Amino Propanesulfonic Acid-HILIC C3H9NO3S Aminobutyric Acid-HILIC C4H9NO2 AMP-HILIC C10H14N5O7P Argininosuccinic Acid-HILIC C10H18N4O6 ATP-HILIC C10H16N5O13P3 Betaine-HILIC C5H11NO2 cAMP-HILIC C10H12N5O6P Carnitine-HILIC C7H15NO3 cGMP-HILIC C10H12N5O7P Chitobiose-HILIC C16H28N2O11 Choline-HILIC C5H14NO Citric Acid-HILIC C6H8O7 Citrulline-HILIC C6H13N3O3 Cyclic diGMP-HILIC C20H24N10O14P2 Cystathionine-HILIC C7H14N2O4S Cystine-HILIC C6H12N2O4S2 Cytidine-HILIC C9H13N3O5 DHAP-HILIC C3H7O6P DHPS-HILIC C3H8O5S DL-Alanine D3-HILIC C3H4D3NO2 DL-Histidine 15N-HILIC C6H9N3N(15)O2 DL-Proline D7-HILIC C5H3D7NO2 DL-Valine D8-HILIC C5H4D8NO2 DMSP-HILIC C5H10O2S Ectoine-HILIC C6H10N2O2 FAD-HILIC C27H33N9O15P2 Fructose-6-Phosphate-HILIC C6H13O9P Fumaric Acid-HILIC C4H4O4 Gluconic Acid-HILIC C6H12O7 Glucose-6-Phosphate-HILIC C6H13O9P Glucosylglycerol-HILIC C9H18O8 Glycerol-3-Phosphate-HILIC C3H9O6P Glycerophosphocholine-HILIC C8H21NO6P GMP-HILIC C10H14N5O8P Guanine-HILIC C5H5N5O Guanosine Monophosphate 15N5-HILIC C10H13N(15)5O8P Guanosine-HILIC C10H13N5O5 Homoserine-HILIC C4H9NO3 Hydroxybutyryl CoA-HILIC C25H42N7O18P3S Hydroxyectoine-HILIC C6H10N2O3 Hypotaurine-HILIC C2H7NO2S Isethionic Acid 13C2-HILIC C(13)2H6O4S Isethionic Acid-HILIC C2H6O4S Isocitric Acid-HILIC C6H8O7 Ketoglutaric Acid-HILIC C5H6O5 L-Cysteic Acid D3-HILIC C3D3H4NO5S L-Isoleucine 15N-HILIC C6H13N(15)O2 L-Methionine D3-HILIC C5D3H8NO2S Malic Acid-HILIC C4H6O5 Methionine Sulfoxide-HILIC C5H11NO3S Methyl Malonyl CoA-HILIC C25H40N7O19P3S Methylphosphonic Acid-HILIC CH5O3P N-Acetyl-Lysine-HILIC C8H16N2O3 N-Acetyltaurine-HILIC C4H9NO4S N-Methyltaurine-HILIC C3H9NO3S NAD-HILIC C21H27N7O14P2 NADH-HILIC C21H27N7O14P2 NADP-HILIC C21H29N7O17P3 Ornithine-HILIC C5H12N2O2 Orotic Acid-HILIC C5H4N2O4 Oxalic Acid-HILIC C2H2O4 PEP-HILIC C3H5O6P Phosphoglyceric Acid-HILIC C3H7O7P Picolinic Acid-HILIC C6H5NO2 Proline Betaine-HILIC C7H13NO2 Propionyl CoA-HILIC C24H40N7O17P3S Propionyl-L-carnitine-HILIC C10H19NO4 Riboflavin-dioxopyrimidine 13C4 15N2 C(13)4C13H20N(15)2N2O6 Ribose-5-Phosphate-HILIC C5H11O8P Sarcosine-HILIC C3H7NO2 Shikimic Acid-HILIC C7H10O5 Succinic Acid D4-HILIC C4D4H2O4 Succinic Acid-HILIC C4H6O4 Succinyl CoA-HILIC C25H40N7O19P3S Sucrose 13C-HILIC C(13)12H22O11 Sucrose-HILIC C12H22O11 Sulfoacetic Acid 13C2-HILIC C(13)2H4O5S Sulfoacetic Acid-HILIC C2H4O5S Sulfolactic Acid 13C3-HILIC C(13)2H5O4S Sulfolactic Acid-HILIC C3H6O6S Taurine D4-HILIC C2D4H3NO3S Taurine-HILIC C2H7NO3S Thiamine Hydrochloride 13C3 C(13)4C8H17N4OS Thymidine-HILIC C10H14N2O5 Thymine-HILIC C5H6N2O2 trans-Hydroxylproline-HILIC C5H9NO3 Trehalose 13C-HILIC C(13)12H22O11 Trehalose-HILIC C12H22O11 Trigonelline-HILIC C7H7NO2 UDP-Glucosamine-HILIC C17H27N3O17P2 UDP-Glucose-HILIC C15H24N2O17P2 Uridine-HILIC C9H12N2O6 METABOLITES_END #END