#METABOLOMICS WORKBENCH vbrisson_20220202_102908 DATATRACK_ID:3062 STUDY_ID:ST002077 ANALYSIS_ID:AN003385 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE LLNL microBiospheres SFA PR:PROJECT_SUMMARY Algal and plant systems have the unrivaled advantage of converting solar energy PR:PROJECT_SUMMARY and CO2 into useful organic molecules. Their growth and efficiency are largely PR:PROJECT_SUMMARY shaped by the microbial communities in and around them. The microbiospheres PR:PROJECT_SUMMARY Biospheres SFA seeks to understand phototroph-heterotroph interactions that PR:PROJECT_SUMMARY shape productivity, robustness, the balance of resource fluxes, and the PR:PROJECT_SUMMARY functionality of the surrounding microbiome. PR:INSTITUTE Lawrence Livermore National Laboratory PR:LAST_NAME Brisson PR:FIRST_NAME Vanessa PR:ADDRESS 7000 East Ave, Livermore, CA, 94550, USA PR:EMAIL brisson2@llnl.gov PR:PHONE 5107177560 PR:DOI http://dx.doi.org/10.21228/M8GH6P #STUDY ST:STUDY_TITLE Dynamic Phaeodactylum tricornutum exometabolites ST:STUDY_SUMMARY Algal bacterial interactions in phycosphere microbial communities have important ST:STUDY_SUMMARY implications for the stability and productivity of algal biofuel systems, and ST:STUDY_SUMMARY algal metabolites are important mediators of those interactions. We ST:STUDY_SUMMARY characterized exometabolites and cell associated metabolites from the model ST:STUDY_SUMMARY diatom Phaeodactylum tricornutum across different growth stages. ST:INSTITUTE Lawrence Livermore National Laboratory ST:LAST_NAME Brisson ST:FIRST_NAME Vanessa ST:ADDRESS 7000 East Ave, Livermore, CA, 94550, USA ST:EMAIL brisson2@llnl.gov ST:PHONE 5107177560 ST:SUBMIT_DATE 2022-02-02 #SUBJECT SU:SUBJECT_TYPE Other organism SU:SUBJECT_SPECIES Phaeodactylum tricornutum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1_extr-ctrl--extr-ctrl-_1 Type:extraction control | Time Point:extraction control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_1_extr-ctrl--extr-ctrl-_1_IR01_NA_082.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_1_extr-ctrl--extr-ctrl-_1_IR02_NA_083.mzML SUBJECT_SAMPLE_FACTORS - 2_extr-ctrl--extr-ctrl-_2 Type:extraction control | Time Point:extraction control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_2_extr-ctrl--extr-ctrl-_2_IR01_NA_175.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_2_extr-ctrl--extr-ctrl-_2_IR02_NA_176.mzML SUBJECT_SAMPLE_FACTORS - 3_extr-ctrl--extr-ctrl-_3 Type:extraction control | Time Point:extraction control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_3_extr-ctrl--extr-ctrl-_3_NA_010.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_3_extr-ctrl--extr-ctrl-_3_NA_011.mzML SUBJECT_SAMPLE_FACTORS - 4_extr-ctrl--extr-ctrl-_4 Type:extraction control | Time Point:extraction control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_4_extr-ctrl--extr-ctrl-_4_IR01_NA_055.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_4_extr-ctrl--extr-ctrl-_4_IR02_NA_056.mzML SUBJECT_SAMPLE_FACTORS - 10_exudate-0d_2 Type:exudate | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_10_exudate-0d_2_IR01_NA_085.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_10_exudate-0d_2_IR02_NA_086.mzML SUBJECT_SAMPLE_FACTORS - 11_exudate-0d_3 Type:exudate | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_11_exudate-0d_3_IR01_NA_091.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_11_exudate-0d_3_IR02_NA_092.mzML SUBJECT_SAMPLE_FACTORS - 12_exudate-0d_4 Type:exudate | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_12_exudate-0d_4_NA_016.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_12_exudate-0d_4_NA_017.mzML SUBJECT_SAMPLE_FACTORS - 9_exudate-0d_1 Type:exudate | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_9_exudate-0d_1_IR01_NA_121.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_9_exudate-0d_1_IR02_NA_122.mzML SUBJECT_SAMPLE_FACTORS - 25_exudate-12d_1 Type:exudate | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_25_exudate-12d_1_IR01_NA_109.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_25_exudate-12d_1_IR02_NA_110.mzML SUBJECT_SAMPLE_FACTORS - 26_exudate-12d_2 Type:exudate | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_26_exudate-12d_2_IR01_NA_067.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_26_exudate-12d_2_IR02_NA_068.mzML SUBJECT_SAMPLE_FACTORS - 27_exudate-12d_3 Type:exudate | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_27_exudate-12d_3_NA_025.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_27_exudate-12d_3_NA_026.mzML SUBJECT_SAMPLE_FACTORS - 28_exudate-12d_4 Type:exudate | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_28_exudate-12d_4_IR01_NA_046.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_28_exudate-12d_4_IR02_NA_047.mzML SUBJECT_SAMPLE_FACTORS - 13_exudate-3d_1 Type:exudate | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_13_exudate-3d_1_IR01_NA_103.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_13_exudate-3d_1_IR02_NA_104.mzML SUBJECT_SAMPLE_FACTORS - 14_exudate-3d_2 Type:exudate | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_14_exudate-3d_2_IR01_NA_160.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_14_exudate-3d_2_IR02_NA_161.mzML SUBJECT_SAMPLE_FACTORS - 15_exudate-3d_3 Type:exudate | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_15_exudate-3d_3_IR01_NA_178.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_15_exudate-3d_3_IR02_NA_179.mzML SUBJECT_SAMPLE_FACTORS - 16_exudate-3d_4 Type:exudate | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_16_exudate-3d_4_IR01_NA_034.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_16_exudate-3d_4_IR02_NA_035.mzML SUBJECT_SAMPLE_FACTORS - 17_exudate-6d_1 Type:exudate | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_17_exudate-6d_1_IR01_NA_166.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_17_exudate-6d_1_IR02_NA_167.mzML SUBJECT_SAMPLE_FACTORS - 18_exudate-6d_2 Type:exudate | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_18_exudate-6d_2_IR01_NA_112.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_18_exudate-6d_2_IR02_NA_113.mzML SUBJECT_SAMPLE_FACTORS - 19_exudate-6d_3 Type:exudate | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_19_exudate-6d_3_IR01_NA_070.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_19_exudate-6d_3_IR02_NA_071.mzML SUBJECT_SAMPLE_FACTORS - 20_exudate-6d_4 Type:exudate | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_20_exudate-6d_4_IR01_NA_127.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_20_exudate-6d_4_IR02_NA_128.mzML SUBJECT_SAMPLE_FACTORS - 21_exudate-9d_1 Type:exudate | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_21_exudate-9d_1_NA_019.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_21_exudate-9d_1_NA_020.mzML SUBJECT_SAMPLE_FACTORS - 22_exudate-9d_2 Type:exudate | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_22_exudate-9d_2_IR01_NA_076.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_22_exudate-9d_2_IR02_NA_077.mzML SUBJECT_SAMPLE_FACTORS - 23_exudate-9d_3 Type:exudate | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_23_exudate-9d_3_NA_028.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_23_exudate-9d_3_IR02_NA_029.mzML SUBJECT_SAMPLE_FACTORS - 24_exudate-9d_4 Type:exudate | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_24_exudate-9d_4_IR01_NA_145.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_24_exudate-9d_4_IR02_NA_146.mzML SUBJECT_SAMPLE_FACTORS - 5_exudate-med-ctrl-_1 Type:exudate | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_5_exudate-med-ctrl-_1_IR01_NA_148.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_5_exudate-med-ctrl-_1_IR02_NA_149.mzML SUBJECT_SAMPLE_FACTORS - 6_exudate-med-ctrl-_2 Type:exudate | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_6_exudate-med-ctrl-_2_IR01_NA_151.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_6_exudate-med-ctrl-_2_IR02_NA_152.mzML SUBJECT_SAMPLE_FACTORS - 7_exudate-med-ctrl-_3 Type:exudate | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_7_exudate-med-ctrl-_3_IR01_NA_031.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_7_exudate-med-ctrl-_3_IR02_NA_032.mzML SUBJECT_SAMPLE_FACTORS - 8_exudate-med-ctrl-_4 Type:exudate | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_8_exudate-med-ctrl-_4_IR01_NA_064.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_8_exudate-med-ctrl-_4_IR02_NA_065.mzML SUBJECT_SAMPLE_FACTORS - 33_pellet-0d_1 Type:pellet | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_33_pellet-0d_1_IR01_NA_088.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_33_pellet-0d_1_IR02_NA_089.mzML SUBJECT_SAMPLE_FACTORS - 34_pellet-0d_2 Type:pellet | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_34_pellet-0d_2_IR01_NA_133.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_34_pellet-0d_2_IR02_NA_134.mzML SUBJECT_SAMPLE_FACTORS - 35_pellet-0d_3 Type:pellet | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_35_pellet-0d_3_IR01_NA_118.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_35_pellet-0d_3_IR02_NA_119.mzML SUBJECT_SAMPLE_FACTORS - 36_pellet-0d_4 Type:pellet | Time Point:0 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_36_pellet-0d_4_NA_022.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_36_pellet-0d_4_NA_023.mzML SUBJECT_SAMPLE_FACTORS - 49_pellet-12d_1 Type:pellet | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_49_pellet-12d_1_IR01_NA_142.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143.mzML SUBJECT_SAMPLE_FACTORS - 50_pellet-12d_2 Type:pellet | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_50_pellet-12d_2_IR01_NA_130.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131.mzML SUBJECT_SAMPLE_FACTORS - 51_pellet-12d_3 Type:pellet | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_51_pellet-12d_3_IR01_NA_058.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059.mzML SUBJECT_SAMPLE_FACTORS - 52_pellet-12d_4 Type:pellet | Time Point:12 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_52_pellet-12d_4_IR01_NA_163.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_52_pellet-12d_4_IR02_NA_164.mzML SUBJECT_SAMPLE_FACTORS - 37_pellet-3d_1 Type:pellet | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_37_pellet-3d_1_IR01_NA_097.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_37_pellet-3d_1_IR02_NA_098.mzML SUBJECT_SAMPLE_FACTORS - 38_pellet-3d_2 Type:pellet | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_38_pellet-3d_2_IR01_NA_037.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_38_pellet-3d_2_IR02_NA_038.mzML SUBJECT_SAMPLE_FACTORS - 39_pellet-3d_3 Type:pellet | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_39_pellet-3d_3_IR01_NA_115.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_39_pellet-3d_3_IR02_NA_116.mzML SUBJECT_SAMPLE_FACTORS - 40_pellet-3d_4 Type:pellet | Time Point:3 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_40_pellet-3d_4_IR01_NA_154.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_40_pellet-3d_4_IR02_NA_155.mzML SUBJECT_SAMPLE_FACTORS - 41_pellet-6d_1 Type:pellet | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_41_pellet-6d_1_IR01_NA_052.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_41_pellet-6d_1_IR02_NA_053.mzML SUBJECT_SAMPLE_FACTORS - 42_pellet-6d_2 Type:pellet | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_42_pellet-6d_2_IR01_NA_079.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_42_pellet-6d_2_IR02_NA_080.mzML SUBJECT_SAMPLE_FACTORS - 43_pellet-6d_3 Type:pellet | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_43_pellet-6d_3_IR01_NA_136.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_43_pellet-6d_3_IR02_NA_137.mzML SUBJECT_SAMPLE_FACTORS - 44_pellet-6d_4 Type:pellet | Time Point:6 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_44_pellet-6d_4_IR01_NA_043.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_44_pellet-6d_4_IR02_NA_044.mzML SUBJECT_SAMPLE_FACTORS - 45_pellet-9d_1 Type:pellet | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_45_pellet-9d_1_IR01_NA_157.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158.mzML SUBJECT_SAMPLE_FACTORS - 46_pellet-9d_2 Type:pellet | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_46_pellet-9d_2_IR01_NA_094.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_46_pellet-9d_2_IR02_NA_095.mzML SUBJECT_SAMPLE_FACTORS - 47_pellet-9d_3 Type:pellet | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_47_pellet-9d_3_IR01_NA_061.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_47_pellet-9d_3_IR02_NA_062.mzML SUBJECT_SAMPLE_FACTORS - 48_pellet-9d_4 Type:pellet | Time Point:9 days RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_48_pellet-9d_4_IR01_NA_049.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_48_pellet-9d_4_IR02_NA_050.mzML SUBJECT_SAMPLE_FACTORS - 29_pellet-med-ctrl-_1 Type:pellet | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_29_pellet-med-ctrl-_1_IR01_NA_124.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_29_pellet-med-ctrl-_1_IR02_NA_125.mzML SUBJECT_SAMPLE_FACTORS - 30_pellet-med-ctrl-_2 Type:pellet | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_30_pellet-med-ctrl-_2_NA_013.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_30_pellet-med-ctrl-_2_NA_014.mzML SUBJECT_SAMPLE_FACTORS - 31_pellet-med-ctrl-_3 Type:pellet | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_31_pellet-med-ctrl-_3_IR01_NA_169.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_31_pellet-med-ctrl-_3_IR02_NA_170.mzML SUBJECT_SAMPLE_FACTORS - 32_pellet-med-ctrl-_4 Type:pellet | Time Point:medium control RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_POS_MSMS-v2_32_pellet-med-ctrl-_4_IR01_NA_100.mzML; RAW_FILE_NAME=20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_32_pellet-med-ctrl-_4_IR02_NA_101.mzML #COLLECTION CO:COLLECTION_SUMMARY Spent medium and cell pellets were collected from axenic Phaeodactylum CO:COLLECTION_SUMMARY tricornutum cultures at 5 time points: 0, 3, 6, 9, and 12 days after CO:COLLECTION_SUMMARY inoculation. Cultures from four replicate flasks were destructively harvested at CO:COLLECTION_SUMMARY each collection time point. CO:SAMPLE_TYPE Algae #TREATMENT TR:TREATMENT_SUMMARY Treatments were different time points during algal growth: 0, 3, 6, 9, and 12 TR:TREATMENT_SUMMARY days after inoculation. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cell pellets were disrupted for metabolite extraction by resuspension in sterile SP:SAMPLEPREP_SUMMARY water, lyophilization, and grinding by vortexing with a sterilized steel ball. SP:SAMPLEPREP_SUMMARY Disrupted pellets were resuspended in 50 mL sterile water, filtered, and frozen SP:SAMPLEPREP_SUMMARY in the same manner as spent medium. Spent medium and cell pellet samples were SP:SAMPLEPREP_SUMMARY extracted by solid phase extraction using Agilent Bond Elut PPL columns. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm,2.7um) CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Metabolite identifications w ere obtained using Metabolite Atlas MS:MS_COMMENTS (https://github.com/biorack/metatlas) to identify features with m/z , retention MS:MS_COMMENTS time, and fragmentation spectra that matched to a library of analytical MS:MS_COMMENTS standards run in our lab under the same LC-MS/MS analysis conditions. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS metabolite quantification (peak height or area as denoted in metaboilite table) MS_METABOLITE_DATA_START Samples 1_extr-ctrl--extr-ctrl-_1 2_extr-ctrl--extr-ctrl-_2 3_extr-ctrl--extr-ctrl-_3 4_extr-ctrl--extr-ctrl-_4 10_exudate-0d_2 11_exudate-0d_3 12_exudate-0d_4 9_exudate-0d_1 25_exudate-12d_1 26_exudate-12d_2 27_exudate-12d_3 28_exudate-12d_4 13_exudate-3d_1 14_exudate-3d_2 15_exudate-3d_3 16_exudate-3d_4 17_exudate-6d_1 18_exudate-6d_2 19_exudate-6d_3 20_exudate-6d_4 21_exudate-9d_1 22_exudate-9d_2 23_exudate-9d_3 24_exudate-9d_4 5_exudate-med-ctrl-_1 6_exudate-med-ctrl-_2 7_exudate-med-ctrl-_3 8_exudate-med-ctrl-_4 33_pellet-0d_1 34_pellet-0d_2 35_pellet-0d_3 36_pellet-0d_4 49_pellet-12d_1 50_pellet-12d_2 51_pellet-12d_3 52_pellet-12d_4 37_pellet-3d_1 38_pellet-3d_2 39_pellet-3d_3 40_pellet-3d_4 41_pellet-6d_1 42_pellet-6d_2 43_pellet-6d_3 44_pellet-6d_4 45_pellet-9d_1 46_pellet-9d_2 47_pellet-9d_3 48_pellet-9d_4 29_pellet-med-ctrl-_1 30_pellet-med-ctrl-_2 31_pellet-med-ctrl-_3 32_pellet-med-ctrl-_4 Factors Type:extraction control | Time Point:extraction control Type:extraction control | Time Point:extraction control Type:extraction control | Time Point:extraction control Type:extraction control | Time Point:extraction control Type:exudate | Time Point:0 days Type:exudate | Time Point:0 days Type:exudate | Time Point:0 days Type:exudate | Time Point:0 days Type:exudate | Time Point:12 days Type:exudate | Time Point:12 days Type:exudate | Time Point:12 days Type:exudate | Time Point:12 days Type:exudate | Time Point:3 days Type:exudate | Time Point:3 days Type:exudate | Time Point:3 days Type:exudate | Time Point:3 days Type:exudate | Time Point:6 days Type:exudate | Time Point:6 days Type:exudate | Time Point:6 days Type:exudate | Time Point:6 days Type:exudate | Time Point:9 days Type:exudate | Time Point:9 days Type:exudate | Time Point:9 days Type:exudate | Time Point:9 days Type:exudate | Time Point:medium control Type:exudate | Time Point:medium control Type:exudate | Time Point:medium control Type:exudate | Time Point:medium control Type:pellet | Time Point:0 days Type:pellet | Time Point:0 days Type:pellet | Time Point:0 days Type:pellet | Time Point:0 days Type:pellet | Time Point:12 days Type:pellet | Time Point:12 days Type:pellet | Time Point:12 days Type:pellet | Time Point:12 days Type:pellet | Time Point:3 days Type:pellet | Time Point:3 days Type:pellet | Time Point:3 days Type:pellet | Time Point:3 days Type:pellet | Time Point:6 days Type:pellet | Time Point:6 days Type:pellet | Time Point:6 days Type:pellet | Time Point:6 days Type:pellet | Time Point:9 days Type:pellet | Time Point:9 days Type:pellet | Time Point:9 days Type:pellet | Time Point:9 days Type:pellet | Time Point:medium control Type:pellet | Time Point:medium control Type:pellet | Time Point:medium control Type:pellet | Time Point:medium control 4-methoxyphenylacetic acid 76076.4400 54194.0000 97191.3600 77201.7300 164057.5800 54565.8600 154752.8400 153610.4800 326578.6900 3626882.5000 3710669.0000 7024959.0000 133187.0800 117707.6900 169296.9500 147287.6700 246918.4400 97891.0700 187817.0000 525086.9400 571457.8100 251983.8900 279659.1300 486149.5600 133221.7200 154310.4700 79247.3700 186210.5300 138828.7000 101327.6600 57237.1900 85170.8100 1597246.5000 2224006.7500 285463.4400 1369655.1300 72374.7800 104091.4500 91876.0900 64467.1200 92812.1000 95935.2700 128154.5000 103113.3900 548905.5000 279246.8800 251813.7800 817177.3800 52800.7000 108291.2700 54880.8300 65396.7300 5^-methylthioadenosine 43735.5100 23201.1500 19565.4100 58066.9500 875319.7500 210676.4800 436794.4400 490552.0900 312974400.0000 310464448.0000 273161216.0000 270553248.0000 14372192.0000 10717277.0000 17060702.0000 13904259.0000 119638024.0000 100057832.0000 140312768.0000 108914080.0000 313196800.0000 325169792.0000 305117280.0000 246784400.0000 39204.1400 56637.2700 226747.3300 85144.9800 350062.4700 429586.3800 63951.9300 30989888.0000 45313212.0000 78086144.0000 52921124.0000 3527129.2500 1380226.1300 1542916.3800 2798660.5000 75399408.0000 101479552.0000 89157704.0000 122784288.0000 73497664.0000 116052552.0000 75618376.0000 71115968.0000 35673.3700 39671.2700 (5^ or 2^)-deoxyadenosine 24186.1200 61985.0500 230528.9500 693642.7500 166308.3300 127671.2300 170342.7700 164562.1900 25795676.0000 11910406.0000 12042592.0000 7425184.5000 1109279.6300 966369.5600 1210168.7500 1111606.2500 6918632.5000 6205736.5000 5843788.5000 6542435.0000 8527838.0000 8135804.0000 4566673.0000 5485870.5000 26354.1700 22577.6900 27338.5400 282057.0600 28332.4800 225686.4500 258196.5900 300068.4700 426078.6300 254269.0000 159211.9800 476225.0900 172821.5000 302987.8800 475257.8100 360680.3100 446379.9400 127926.3200 196533.7200 138848.6900 183814.4700 54361.1100 17716.1900 adenosine 1114619.8800 454730.4100 1220382.8800 1318870.5000 13859303.0000 651191.3800 13045116.0000 11241102.0000 487041760.0000 400565184.0000 419381440.0000 333847904.0000 27890058.0000 24753916.0000 27778908.0000 26446048.0000 167903152.0000 135937584.0000 143736800.0000 124733688.0000 341916640.0000 389195008.0000 389122848.0000 313701824.0000 769378.6300 680876.7500 247525.1700 1031646.5600 1558208.5000 983810.0600 1609595.1300 1236419.6300 190702448.0000 159011632.0000 1264968576.0000 389138208.0000 4823920.5000 3411282.5000 4115652.2500 5026740.0000 15380856.0000 15754237.0000 27082978.0000 19565546.0000 53437828.0000 308376896.0000 222136640.0000 289048672.0000 535799.6300 727523.9400 1043522.9400 778827.1300 betaine 20123186.0000 11020883.0000 12104310.0000 12116511.0000 11934351.0000 11141558.0000 12145973.0000 11217865.0000 11979367.0000 11987389.0000 11380169.0000 12202737.0000 11372499.0000 11706370.0000 11002271.0000 11483255.0000 11508570.0000 12181212.0000 11602974.0000 10769734.0000 12456843.0000 12486064.0000 12658153.0000 11812389.0000 11507339.0000 11426155.0000 11334295.0000 11580582.0000 10657891.0000 10424336.0000 11307723.0000 12772237.0000 1082960640.0000 584916032.0000 1294960640.0000 147374576.0000 17461100.0000 11608109.0000 12098276.0000 18307054.0000 30275734.0000 40102144.0000 53702044.0000 151459984.0000 77683112.0000 73489992.0000 90934040.0000 360540448.0000 10657983.0000 10424209.0000 11663406.0000 11103275.0000 biotin 5197977.0000 156911.2300 3450268.7500 3944673.2500 26047420.0000 22311692.0000 16718148.0000 23793070.0000 6222410.5000 5444565.0000 6824009.5000 5299123.0000 9032937.0000 6614465.0000 9545671.0000 743212.6300 17966282.0000 23419302.0000 21726626.0000 17107220.0000 3340252.7500 3512067.0000 469241.3100 4336388.0000 40748.2000 27938.5700 17244.2000 47940.9200 53734.2800 142719.3400 89078.4700 390396.9700 158921.6100 179524.8100 286189.0000 1589532.1300 1393666.0000 1955303.8800 2046635.2500 115171.9000 230124.8400 336482.0000 559305.0600 carnitine 55555.6600 38288.8400 70224.2900 171813.5500 27055.0700 48116.6100 29449.4700 24718.0700 98518.8400 271525.8800 227472.3100 486873.0000 30039.4100 34498.4500 34205.5900 20750.5700 50240.7600 156116.7500 51243.8100 174543.2000 96577.8500 123989.1200 356224.6900 286184.7200 41089.9700 36198.7600 118204.9100 28081.1100 35749.2900 21575.6000 66104.3500 31171.8500 4244182.5000 3140983.2500 12693213.0000 1697972.2500 62845.8000 48191.3600 98503.2000 88011.6800 617584.3100 197222.0600 315683.0900 300069.4100 5768157.0000 1112294.5000 6825084.5000 9895010.0000 30852.5600 43544.0500 38713.7900 31173.8500 choline 21546040.0000 3907769.7500 8285710.5000 2463239.7500 350378.7200 2205357.5000 367452.5900 173256.4200 1923366.6300 1311700.5000 1686609.6300 2261540.5000 573759.4400 1082868.0000 297791.5600 434815.0900 278608.2200 374908.1600 646726.7500 2526771.0000 1478638.3800 914544.6900 2267446.0000 985645.8800 2210355.0000 594517.5000 2134420.0000 600257.6300 4026483.0000 975742.3800 1471529.2500 879010.4400 400575328.0000 268229040.0000 2051287424.0000 99378096.0000 2419397.2500 2182667.2500 926271.1300 1078797.1300 61834988.0000 5319466.5000 11313919.0000 6375806.5000 229501824.0000 117016096.0000 205334576.0000 226784016.0000 368673.2200 1198653.6300 988501.5600 830539.1900 cytidine 61936.1200 22642.1200 44020.8900 71352.2100 28872.1100 32415.2700 21782.8100 17287.0800 292024.1600 728203.7500 424704.3100 862962.7500 48814.8800 30942.5700 19074.1600 132857.0600 162733.9400 68731.6700 423035.9400 302227.5300 260341.4800 574803.5600 441556.9100 18858.4700 15664.1200 22319.0200 22389.2600 28718.0500 14388.5900 42999.4700 83406.0100 130809.9900 150088.7200 90502.5200 17023.2800 23367.7500 66110.8000 17988.5500 57125.8900 20372.1800 45840.3300 50688.6300 116517.5000 134290.4500 210774.5900 156191.3000 29493.1500 18112.3700 22845.2000 cytosine 97476.7700 94598.8400 104902.4100 123922.2000 2585703.5000 111996.2400 2414291.5000 2060207.3800 172685440.0000 196306272.0000 183584112.0000 194436768.0000 15514173.0000 14066417.0000 15268384.0000 13351247.0000 79873112.0000 72247128.0000 79399248.0000 64710164.0000 134441520.0000 158462656.0000 162035904.0000 148998112.0000 85381.0300 86202.1200 87396.7100 84115.6600 239976.1300 225580.8300 199754.5300 225487.7800 8796983.0000 8683512.0000 9816662.0000 17922668.0000 2884824.2500 1754600.5000 1862223.2500 2669893.5000 10841595.0000 9263994.0000 17358274.0000 17864630.0000 17240368.0000 18997860.0000 26676318.0000 23705110.0000 95847.9800 98328.4500 83910.4900 88016.1400 glutathione 17669.2800 11243.6000 13537.1100 18184.5100 44295.8000 31931.3700 22571.5500 28590.9400 610905.1900 317448.1900 35134.2400 734997.4400 18783.2600 115458.3000 35312.2000 122945.2600 99401.5700 191133.5300 277393.7200 440472.2500 221270.9500 18016.0200 guanine 207812.8400 103851.8700 225085.6600 348981.0600 68324.5800 152767.7200 102823.2300 57742.3800 1819887.6300 10516606.0000 8282670.0000 12449629.0000 92033.9700 85794.3400 49354.4900 66371.7300 930423.5000 673615.0000 1067742.6300 173442.3000 9676631.0000 12560397.0000 24023704.0000 23224640.0000 65631.3800 86911.0500 56441.3900 110915.2700 55937.8400 48402.9600 230140.8300 47563.3100 11065773.0000 11621361.0000 157350960.0000 8099577.0000 106256.1800 170158.5600 252391.8900 60586.3300 3454981.7500 875525.1300 2297015.7500 1878789.6300 15355758.0000 15196928.0000 24420322.0000 24538550.0000 47895.8800 86013.9600 60782.4900 55831.7500 indole-3-acetaldehyde 714473.6400 734763.9100 1226526.8100 1182434.1100 10855413.3400 2589463.9100 23930042.9300 9816164.3000 178726033.4500 169853108.5500 174506915.8500 179459156.5300 19389046.8300 13489310.5600 16448427.6900 18909375.6200 45206050.1700 48351001.1300 57371857.0900 44392706.5300 93143588.3000 116115420.1900 120627499.5700 90812763.4600 9137654.7300 5776441.5700 2455079.6100 14341153.4800 2075408.0000 1949055.1400 1688462.3200 764286.3500 3671351.9700 6362990.4900 5658744.5800 5411793.4600 3490382.5700 2302568.9200 2029993.1100 2946801.2700 5717052.1300 3538940.4000 5560093.5000 4059783.4800 3063310.9200 7216608.1300 4876785.6800 5459646.9400 707535.5100 624231.7600 1050848.3000 665775.5800 NAD+ 20784.6000 32448.3000 18425.4800 15902.3100 17727.0400 20503.9400 14252.7400 26260.6700 36373.5400 24998.9600 15571.6100 67110.4800 28445.2500 58504.0300 35341.2500 35056.1900 20638.3500 19720.4300 14324.5900 20955.4700 50346.0600 70704.3700 34975.7000 8169031.5000 8400183.0000 6950972.5000 212260.1300 95834.1900 36458.4800 5076116.0000 4910888.5000 3446587.0000 3279605.2500 5374466.0000 7669266.0000 4684539.0000 5571963.5000 16243.9600 nicotinamide 4078640.8700 5728228.4600 6203755.1400 6331137.7400 2370848.7900 4441025.8100 3678440.5800 2560848.3100 4907442.0800 9114856.4400 7929483.3500 19685034.2500 3197527.8600 3550536.1300 2960709.4700 3369016.5200 3955539.9600 5042776.3200 3692533.6100 5579809.0800 4763483.7800 4970004.0000 4991725.2700 6490003.6200 2707645.9600 2793853.7400 5263023.6200 3515877.8000 3381388.8200 3055375.8000 3237935.4500 3280268.2700 26438262.4200 23749100.2400 3418449.7700 19362094.1600 3102859.2300 3446619.0700 2556043.2500 2424690.5600 31732879.2400 14689452.3600 9721889.4700 9685410.8600 43508078.7400 24710547.1000 26711473.5000 24040539.4500 2333659.7800 3728301.3800 2336150.0600 3182640.2000 pyridoxine 1840417.5800 1528388.1100 7423320.7800 1895585.6500 855558.1100 253707.1900 382942.5200 1067422.8800 10205071.0900 62554946.6600 34588783.1400 77784389.3300 936650.6200 1024911.8000 870075.5900 663271.7700 2172488.2200 2396038.4200 1230144.5100 1517390.3200 31684216.9000 21883661.5500 7621520.4100 9859150.0900 1486076.0600 453800.3900 441955.5200 445012.4700 330114.9700 150574.9200 1683330.9000 680840.1100 100337.3000 76474.5400 181667.0700 125686.7700 380929.7000 1718210.0900 487626.1200 891586.5200 257342.5600 53419.3800 527505.1800 43287.8900 88384.6900 3954744.3100 337688.1100 449998.0300 riboflavin 37401.8600 50027.8500 50135.5700 299130.5300 448528.8100 425081.6600 573188.9400 133381.0600 189867.7200 235885.2700 183551.2200 139569.7000 149706.2300 98721.9000 135967.7200 188362.8800 118976.8400 559279.0000 352289.9400 16768.0500 14654.4700 10869.5400 20452.3100 1213673.5000 1389307.1300 824396.8800 997329.9400 33242.1200 26160.5400 23062.0700 35864.8900 523398.7800 414070.1900 534834.3100 426949.3400 711278.1900 1322597.5000 871607.0600 716366.7500 12363.4500 thiamine 12984.3000 65843.6000 46303.1900 77044.9700 368839.6900 1141089.3800 1194261.7500 1767454.8800 54911.3700 64280.8900 55264.5500 49157.2900 156715.0200 146730.7200 110238.2800 139738.3100 406338.2500 540293.5000 899374.0600 1073531.1300 85197.2000 73368.4300 13886.5600 60919.5000 19831.8800 34427.7100 25185.8800 25632.2400 29221664.0000 25350208.0000 33522448.0000 21382520.0000 103470.8100 90974.5100 112161.7900 111895.4800 2943112.5000 2374139.0000 2958300.0000 2831889.7500 22435610.0000 17879410.0000 22821006.0000 22724384.0000 thymine 107965.1800 95708.1200 102821.6600 128194.0000 348139.6900 115203.6600 239388.5600 287905.3100 20464274.0000 21441948.0000 18810344.0000 18087224.0000 2916711.2500 2660376.2500 3260671.0000 2275508.7500 16167645.0000 14801639.0000 18025308.0000 15828308.0000 26424302.0000 29073174.0000 29937994.0000 20681880.0000 63552.4300 96921.6700 101425.7600 107918.2500 224857.8000 144862.0600 124449.2000 164867.8000 50337.0700 99685.9800 259326.1900 189115.6700 178881.4500 147777.9100 129116.4800 149923.6400 161723.3900 142787.2000 144933.3400 135483.8900 123348.5300 179824.0500 167933.7700 184976.5200 114115.7300 223302.4400 256715.5500 143602.1600 trigonelline 116838.2000 42934.6600 606323.5000 72343.3000 29355.0400 82373.5000 36828.6200 20074.5700 56627.3000 39659.5000 42477.2600 87528.2700 25235.5000 47145.9900 285399.9700 34237.2200 29838.0000 33556.0400 28324.0700 21248.9500 57509.7600 34625.4600 59001.6500 46858.5000 30640.1500 39714.2900 83181.0200 28260.0400 26310.1000 39192.9900 47901.2700 129076.3000 36319908.0000 14890153.0000 49846136.0000 3245151.0000 254653.4200 109015.8600 138758.4100 288689.1600 728874.3100 836159.3100 1355907.7500 4141385.5000 2061569.1300 1416873.7500 3186632.0000 7612009.0000 91679.3100 41825.2000 28706.4500 49569.6700 uracil 49599.3900 23351.2200 37014.6100 40350.7600 19755.2000 60625.5500 8610590.0000 5694505.5000 6443976.0000 6085637.5000 217433.4200 156631.3800 171697.7700 217825.0200 920261.7500 1036997.2500 1037046.2500 1219850.7500 4029929.5000 4521815.5000 4556682.5000 4378673.5000 37366.7000 38745.2100 44681.4100 29857.9900 40110.8300 36331.7700 97812.7400 46562.7600 43243.8800 52236.6200 45253.4600 88397.5400 60215.8100 30441.8600 20428.6000 37283.1700 52766.5600 24510.5100 23799.7800 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 4-methoxyphenylacetic acid 0.93 184.0966 5'-methylthioadenosine 1.51 298.0964 (5' or 2')-deoxyadenosine 1.74 252.1087 adenosine 2.67 268.1036 betaine 7.61 118.0862 biotin 3.32 245.0952 carnitine 12.78 162.1123 choline 3.97 104.107 cytidine 6.15 244.0926 cytosine 3.46 112.0505 glutathione 15.83 308.0905 guanine 6.00 152.0566 indole-3-acetaldehyde 1.00 160.0755 NAD+ 16.12 664.1152 nicotinamide 1.13 123.0551 pyridoxine 1.61 170.0810 riboflavin 4.16 377.1448 thiamine 8.30 265.1115 thymine 1.43 127.0500 trigonelline 8.15 138.0549 uracil 1.31 113.0344 METABOLITES_END #END