#METABOLOMICS WORKBENCH vbrisson_20220202_102908 DATATRACK_ID:3062 STUDY_ID:ST002077 ANALYSIS_ID:AN003386 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 NEGATIVE #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 2-hydroxyphenylacetic acid 466105.8100 148825.3100 686598.1300 673267.2500 1584445.6300 218281.8600 1862579.6300 1164887.2500 48701792.0000 53755280.0000 51415100.0000 48912196.0000 2264777.5000 1405906.8800 1427549.1300 2362982.5000 2865528.5000 2336657.2500 3066217.5000 3271088.7500 11112846.0000 11196985.0000 14469986.0000 12428801.0000 1113950.0000 1824819.3800 339909.3400 1511736.7500 523024.0900 301119.9700 334848.8800 334414.4100 2427836.0000 2937871.0000 5524693.5000 2500975.0000 480553.0300 413848.5300 433338.0000 506407.7200 694579.1900 1008117.8100 833145.8800 761282.4400 1150855.3800 1428847.8800 1321258.3800 1397027.5000 350162.8400 677024.3100 543626.3800 293576.0600 2-methylmaleic acid 1785636.3800 205900.5300 1739480.5000 1819526.0000 2539378.5000 185073.0800 2503678.5000 2047213.8800 3725279.5000 9164709.0000 7548247.5000 12903401.0000 2648127.5000 2120796.0000 1821357.8800 2868817.7500 2105093.7500 3216579.5000 2959703.5000 2302132.0000 7023957.0000 8154217.0000 2141857.5000 1578302.6300 2101271.7500 2772313.0000 142241.8800 2708758.5000 3200804.7500 1366366.1300 1712314.7500 1587231.3800 1371267.2500 1426786.3800 2295410.0000 1602538.6300 3648336.7500 3363441.7500 3232958.0000 3493345.7500 2671471.5000 2474533.5000 4335353.0000 3506451.0000 1532113.8800 1117791.0000 1961410.2500 2336115.0000 1211891.1300 1750178.3800 2225286.2500 1311727.1300 2-oxovaleric acid 92804.1300 66901.5200 85413.7800 97036.1600 105255.4100 97413.6800 117030.5600 88573.0500 43698496.0000 37346164.0000 46385952.0000 32717944.0000 160251.1700 92456.5400 81652.0000 224078.2500 205942.3900 432060.5900 433227.5300 3221719.7500 11581435.0000 9634048.0000 16362419.0000 3334244.0000 195440.5500 603825.5600 110030.9000 115670.0900 92130.1600 58535.1000 75320.6600 98413.4300 3396321.0000 3999020.5000 611679.8100 2513640.0000 67622.8400 91081.8400 105050.3800 78423.7600 81838.0900 130614.5900 202711.7300 219772.6700 1825635.3800 930862.5000 1621847.7500 2350737.7500 74745.5900 163409.9800 69994.9300 72357.8700 3-(4-hydroxyphenyl)lactic acid 35876.5900 29134.6600 86659.1500 254362.2700 115031.8500 34627.1900 141527.8800 89004.6300 15393714.0000 10952307.0000 9498560.0000 9764950.0000 165222.9800 147131.4400 171264.0500 169120.5800 626109.4400 668911.5600 677061.3800 64056.3200 3042246.0000 3594527.5000 3610382.2500 2910129.7500 36284.7100 41912.5000 34927.6100 46706.6700 33347.8600 41594.2100 79599.8900 64751.8000 39302.9400 36652.7300 58856.8500 67489.7800 48069.3800 54249.5200 81057.4800 33474.0300 167232.7500 62228.4800 58423.0800 74178.5000 42404.2700 75049.6200 58407.4100 232411.8300 37931.7600 70460.2500 29209.8200 35617.3600 4-hydroxy-2-quinolinecarboxylic acid 51439.0500 41165.7200 54541.5200 59619.2000 131103.5800 54848.1700 147493.6900 130925.5300 34893072.0000 42083592.0000 38111516.0000 39816280.0000 643412.7500 581762.3100 599184.0600 450422.8400 5123912.0000 5297127.0000 4944025.5000 2998144.0000 16144428.0000 18434128.0000 22560222.0000 18569872.0000 77137.6400 68845.7900 2086643.1300 65582.6000 35419.8300 37902.4500 39778.1600 47917.7900 1418407.3800 1189200.5000 3789881.7500 1067472.3800 80411.8200 50180.1400 46074.0000 69540.6900 127888.8100 94931.3900 106319.6200 97267.3800 266891.7200 379360.8800 286333.5000 400864.0000 37635.2800 34850.5700 43779.4600 73129.7400 4-hydroxybenzoic acid 578694.7500 272153.1300 719296.4400 562997.8800 1659466.1300 378963.0000 2920912.0000 1343865.5000 147684720.0000 147914192.0000 157728912.0000 134091960.0000 6179428.0000 7122249.0000 6115786.5000 5728746.5000 31136302.0000 31854272.0000 37678480.0000 31829232.0000 124008768.0000 134657936.0000 113040520.0000 110377376.0000 1101251.5000 1075868.7500 389076.1300 1196808.0000 549560.2500 420402.0900 504702.5300 446882.2200 3112627.0000 4116404.0000 756776.9400 7766302.5000 1369624.6300 966585.5000 875059.8800 979572.0600 1391260.8800 1120061.0000 1383470.8800 1326279.5000 1780099.6300 3465335.5000 2022477.5000 2365981.2500 322544.5300 559540.8800 427002.9400 401185.3100 4-pyridoxic acid 52949.2400 29642.8300 39853.8700 32454.5500 174371.2500 36720.4800 160676.1100 140971.5300 16516759.0000 11100565.0000 9609976.0000 5963966.0000 556285.3800 461566.5900 522016.8100 525722.7500 6344424.5000 6665158.0000 6168015.5000 4397328.0000 7917664.0000 10973457.0000 7531458.5000 3688769.7500 31762.4200 51148.8100 37300.7100 34517.3700 23471.6900 30230.3200 34637.4500 35092.7800 73607.1200 129337.7300 211890.5300 223829.1900 54942.2900 53489.1400 31681.0400 25939.7600 70797.6400 65118.7800 77573.9400 67698.0600 46657.7800 96009.0600 53037.0900 68582.6400 23629.9000 34127.8200 55715.2900 31107.5100 5-hydroxyindoleacetic acid 22230.1600 21036.2400 39819.9000 47641.2000 61113.1000 78349.7000 52814.1900 12145915.0000 3023155.5000 7632433.0000 199833.8300 113926.0900 61950.8800 49167.0900 51477.5900 321412.8800 577204.7500 702465.6900 156188.7000 3427053.0000 5786818.5000 6435831.5000 356105.5900 40955.2600 37898.5400 27717.8200 21027.7800 48467.3700 40353.6200 74093.1200 119944.0600 85484.2700 39155.0400 54789.4800 43590.7500 73994.7300 27625.1400 367998.2200 31561.1500 76340.9800 387738.5900 144027.1300 112692.6400 166785.8400 360015.0900 28126.8300 52618.8900 17635.0100 adenine 214385.1600 98540.8400 165945.6600 314301.0600 538879.4400 137757.5800 620573.8100 451742.9400 30310732.0000 106217672.0000 101916224.0000 116468368.0000 1095062.0000 835220.8100 908704.8100 1167622.1300 8717080.0000 8782035.0000 8054853.0000 7340889.5000 53216396.0000 55008108.0000 100021888.0000 113733712.0000 183106.0900 137275.3800 135349.4500 170488.5900 173200.0300 139854.0300 203213.5800 160026.9700 100787816.0000 88438152.0000 710258240.0000 64718056.0000 482232.0300 403294.3800 353542.3100 367563.8400 26723032.0000 6888552.0000 7786933.0000 7729796.5000 174314544.0000 95629128.0000 157241040.0000 153467904.0000 98088.3600 165532.8900 194640.8300 127809.8100 adenosine 5^-monophosphoric acid 1125316.0000 897331.1900 105672.4000 643804.1900 359541.5900 100858.5100 124516.3000 149514.6600 2515946.2500 1537881.5000 2093714.7500 1859695.8800 carnosine 9777.8200 6938.9200 8905.5500 14536.4500 6511.4700 7984.3000 17604.4300 14296.2500 5599.6800 8589.1800 15191.8100 6949.9900 5446.7700 10795.9100 7857.5900 6913.6400 6145.6800 8888.2700 188159.1900 156330.4700 181474.8900 91738.8000 16836.4700 118666.1000 32107.8100 88933.4100 122004.9400 9591.5100 5978.2600 dethiobiotin 75528.2400 22699.5000 109459.8200 74684.9100 7281106.0000 9080440.0000 6332539.5000 7923445.5000 653950.9400 511977.6600 792350.6900 646531.3800 3265642.5000 2474636.2500 3073958.5000 277319.7500 6014805.5000 6308952.5000 6990055.0000 5428560.0000 39674.3700 20671.6100 17808.7700 61083.8100 23974.9200 40514.1700 42503.4400 28594.8300 135270.7300 101086.1300 146703.9500 126028.3700 37268.1100 48892.8300 formyl-methionyl peptide 5001695.5000 4588843.5000 3850237.5000 4480527.0000 86290.7700 64684.7400 103175.2300 87655.3400 538754.0600 344404.3100 652564.0000 468951.7800 2652601.0000 3064012.0000 3613482.5000 2380012.0000 348183.7500 379063.6600 371068.3400 721849.3100 36690.0000 13662.0000 30110.9900 241400.5800 264074.9400 274262.4700 348293.9700 158279.6600 224604.4500 190598.3900 310460.3800 galacturonic acid 23618.7800 21559.9900 28309.6600 36804.0000 21088.9800 21536.4600 25635.9800 23111.5300 82275.3900 167747.2200 135934.0500 292806.0000 22122.1300 20561.2700 15599.3500 24310.3800 27292.2900 22178.4300 24995.4300 19090.0300 95257.1700 121710.6200 175001.0600 114545.6500 20029.2800 23702.8900 21886.8900 20479.2700 12884.2700 28183.2900 21844.8200 22847.1300 26595.4900 25847.3300 23406.2900 16677.1000 22782.0300 29507.8700 25305.4900 20013.5600 33578.2700 24252.4000 36549.6300 28522.0700 31594.1000 17614.0000 43793.4500 69818.8400 16595.8100 20914.2500 21871.1600 17800.3200 glutamic acid 156445.4200 117950.4600 482799.3800 141959.4500 139848.6600 148945.1600 101868.3000 111719.2500 164345.0200 147482.8400 144954.6700 225116.2500 139703.9200 114548.4100 128352.2800 121494.4800 124159.8600 131216.8800 132278.3800 102343.1900 157842.5900 130961.8300 172026.3000 149537.5600 117762.3400 124423.8900 148724.1100 121965.8400 114348.4500 111742.7700 117610.7700 146666.2000 4601234.0000 1762213.7500 6781108.0000 372265.3100 188957.3400 148242.2800 129568.0200 186775.6400 352735.5300 337331.8800 386694.3100 1511582.2500 375491.9400 272298.6300 358007.2500 1819110.8800 103815.8500 130664.5200 158568.5500 109467.7800 hypoxanthine 221054.2700 151756.4400 118993.2300 147149.0300 102497.3100 104357.9000 90385.7000 99180.6900 1035597.0600 14669115.0000 8962711.0000 16951600.0000 92149.5700 112961.9500 126179.2600 102391.1200 255763.7000 282974.0900 261169.7800 161137.3000 2987554.5000 3604956.5000 7348953.0000 6744573.5000 84966.9500 97166.8800 96237.8800 139314.1700 123891.7300 137788.4400 123616.1200 124799.8200 3249856.5000 3165320.5000 2126242.7500 1889808.6300 150069.2700 145127.1700 202838.7200 207652.3100 6267500.0000 1719249.6300 4260835.0000 2725011.2500 18222354.0000 11427137.0000 17182146.0000 12694867.0000 125127.0100 115011.5000 205212.2300 132126.8100 indole-3-acetic acid 34939.6200 919933.5000 23738.3200 1304582.1400 626674.4400 99400939.7000 132619500.8200 162087369.2000 133465231.4100 2238001.1500 1619020.4600 1847019.1100 1663936.8700 12606589.0700 13376710.0500 15665235.7300 11273689.6500 40019236.5200 39832682.7300 78083748.8900 60999358.0000 324707.9400 258037.1800 69758.1000 652677.2900 59115.3300 110942.4500 4156943.1500 4941086.4900 17555772.0800 4615925.9100 54161.4000 59604.3800 145548.2700 76659.9400 149073.3600 62865.6800 113773.7800 68080.8900 999985.9300 1344995.2600 1189999.6400 1481057.3200 15772.1000 22349.1400 19455.9500 29020.0000 indole-3-pyruvic acid 87557.1200 156214.5500 146048.9200 38165.4100 20334108.0000 28264178.0000 53718472.0000 35300896.0000 85133.6500 139770.8000 72959.4600 125831.3000 1438391.1300 1138335.7500 610317.8800 10178057.0000 6795900.5000 9831115.0000 6969740.0000 9473965.0000 83766.9800 80427.0200 74704.8400 97010.2200 71355.7300 37886.9300 49755.5000 26679.0100 6470270.5000 6026851.0000 13794454.0000 4334246.0000 55185.9900 34967.7200 51421.4400 36757.4300 136805.0200 81731.2200 54668.0700 45240.1100 1602520.1300 1285881.1300 1198342.2500 1172175.6300 21921.7900 23097.9000 26869.1800 22598.5700 inosine 296748.4700 131278.5200 245777.9100 71179.0500 217010.3900 85678.6800 201994.8300 317711.8800 230975.7800 256319.0900 117991.2000 108267.2700 144237.7700 128346.6200 943009.8100 1067724.5000 779162.1300 533910.2500 288048.9400 338979.1900 358522.6900 257999.4400 48827.6300 81393.3300 30102.3900 110410.5200 105491.0500 137677.5600 64310.9500 6389735.0000 7578261.5000 2500533.7500 14395358.0000 347885.7200 280733.3400 296205.0300 302772.9100 34013484.0000 38971708.0000 36612388.0000 38513820.0000 15740554.0000 18888354.0000 14746273.0000 17177862.0000 58787.7000 92199.1800 79796.1900 16219.7600 isoleucine 46686.0000 17440.1600 114899.0500 30795.6200 16464.1700 22186.1200 23779.8900 13978.5500 34914.4900 36340.1300 39325.4900 64746.7500 24929.0800 15573.4700 20622.3300 19945.5000 54601.8400 30123.5900 63466.8400 56051.8900 99871.8800 173996.7800 196327.0600 92175.5800 19749.6700 25463.3400 21510.0300 24738.0200 20503.4300 12233.9900 19153.3300 20461.6000 170671.3800 91546.5100 370762.2500 187254.8400 21273.6800 18149.1800 34391.7300 34033.4300 102791.4500 73766.4500 274665.5900 334965.2200 76834.3800 104536.6600 291897.0000 209664.1300 12712.1100 13753.5200 28208.5800 18180.8100 leucine/norleucine 46244.6500 15594.3100 171679.1700 37534.0100 18309.8100 22909.5100 18830.5400 17299.5000 41189.8500 43981.8600 51069.0000 65094.7500 20443.7600 21958.4500 15390.9400 12202.2500 21096.5500 31651.7600 31797.7100 15175.9200 29604.5100 34895.5700 58984.0000 39059.7100 18706.7800 24962.0400 15832.6000 29544.6200 21098.6300 17110.5700 29469.2400 19037.1700 312247.0000 177331.7200 910800.3100 841761.8800 59363.0300 65657.6200 85974.8800 86252.2700 293337.2800 262635.3100 832085.5600 853792.3100 196863.5200 400211.9700 1234939.0000 945725.0000 15287.3000 26157.6300 33073.1700 22127.3300 lumichrome 231466.8100 72096.1600 199336.5900 162150.7800 1860589.1300 988038.6300 2234152.2500 1467311.2500 157648528.0000 200719552.0000 173569568.0000 190868144.0000 13059999.0000 12656172.0000 13805393.0000 13752188.0000 82978488.0000 87577728.0000 81932856.0000 54933164.0000 141510704.0000 182821216.0000 186417888.0000 150837312.0000 175971.6700 169374.7000 115082.2600 249966.0500 214671.0500 139407.6300 171396.4500 197457.6400 1783234.8800 3889832.2500 8121775.5000 3849262.5000 756316.6300 500014.8800 464594.6900 526338.8800 1210017.6300 1054982.5000 1062150.3800 895445.3800 2209328.2500 3963927.7500 2590733.7500 2480702.7500 137582.9400 196105.7500 250414.6400 139719.7800 mandelic acid 183492.9200 72827.9700 167808.5900 116618.0900 7047963.0000 166078.7700 6372451.0000 10195424.0000 11850559.0000 17920664.0000 8251037.0000 11550470.0000 6956440.5000 6446998.0000 5986197.0000 10779453.0000 7734565.5000 14119389.0000 8798827.0000 1295299.3800 7936390.0000 18257566.0000 19036506.0000 7516253.5000 5321779.0000 7332169.0000 545463.1900 10141023.0000 88751.8500 182499.5800 146221.5000 104743.3000 124191.4900 153777.7700 284627.9100 115930.2000 412107.7500 243358.7200 255171.5000 490639.1600 610100.3100 392746.2500 492645.0900 348732.1900 105043.9500 176506.0900 176422.6400 193904.9800 101326.3800 128617.6100 126132.4800 113037.2700 N-acetyl-hexosamines 23195.0000 19225.3300 18028.2600 20680.0300 17290.7700 21127.5800 12711.1600 196094.5300 430178.5600 388638.3800 1034511.0600 20178.8200 13549.1000 20081.7500 20794.0600 29573.1700 33185.1900 34703.2300 25700.7900 296031.9100 434938.0600 357549.2200 383747.4400 27300.4600 11914.4300 18151.6200 18413.5500 17872.3200 23348.1700 11817.9800 51851.5000 127128.1300 49749.0700 43878.4800 21577.3400 12148.5300 15680.4400 17217.2400 81349.6500 23994.1000 139804.9700 161415.4800 51444.3600 70328.6600 17517.6500 16741.3900 N-acetyl-leucine 59402.8400 34702.6800 46057.4200 46189.0500 61911.6900 38618.4700 56554.0200 58585.6400 1623575.8800 1711307.2500 1616434.1300 1975652.2500 123938.7100 119149.4500 130525.5200 128314.4900 619084.3800 595806.9400 684229.7500 620631.3100 972110.6900 1283036.5000 1645870.2500 1032949.6900 41945.3800 52285.3500 40595.6700 44451.7400 45732.7400 41841.2400 32273.3900 46665.7100 120867.8300 175434.5500 261733.9700 120846.8100 41454.4300 41661.4800 43518.0800 40532.3000 78324.3800 63084.9600 73002.2800 87904.9100 85957.7900 98276.9900 88719.4000 99751.6100 37648.6800 46852.7000 39514.8100 41477.4200 n-acetyl-tryptophan 15596.2200 1497854.2500 727940.5000 740713.5000 593404.4400 16478.2000 20630.2900 25035.1900 19417.9500 130241.4500 137997.5600 148666.9100 42882.8700 363345.3100 410728.9400 398484.6300 290815.7500 12542.6200 14395.8400 17360.3700 12804.9100 15191.5800 12591.6300 13159.4000 22440.8100 20660.6000 19959.8000 20410.0100 19396.9900 12026.4200 nicotinic/isonicotinic acid 77722.6200 56210.8900 51301.1500 64375.9400 52922.4000 46194.5900 76112.6600 47524.8800 304724.6300 603760.0600 469883.6300 549336.0000 70888.5800 75238.2400 52158.3200 62281.7000 178514.7200 132052.4700 269246.5300 176067.6600 352044.4700 511300.1600 581937.5600 364124.1300 50790.2600 50561.5700 66218.1000 52604.5100 42491.7900 41692.3600 40919.6100 43228.9900 55945.1100 64336.0600 122331.1600 73175.3600 49374.2600 46276.5200 51305.3800 55897.5400 53138.8400 46230.4300 56390.1700 49909.4500 66865.9000 68295.9100 80651.5000 73620.9800 44728.8800 54081.3500 42444.2300 47909.5800 N-methyl-glutamic acid 12969.0500 13697.8400 13667.4000 12272.4700 14636.3400 16855.8300 17060.8500 15793.7400 17282.4000 64854.5500 43183.1700 74051.1100 12718.3600 12831.1800 13292.6900 11812.1200 17289.4300 13444.2600 12723.1700 13365.0900 29840.7600 37950.1800 43937.4600 39996.5400 15622.4200 13112.6700 15668.8400 16265.9000 14728.8100 16202.6400 12362.2000 13043.5100 56402.1400 73095.0500 16042.3000 41087.8600 12770.6900 14018.3700 12565.6100 14382.4500 120319.1200 44156.6200 45184.0400 42524.3700 427212.5600 229715.5800 390325.6600 290593.7500 12424.6700 14310.9300 15864.1700 16645.7100 pantothenic acid 121647.9800 47442.1800 67195.1600 61848.5500 79966.4500 43054.0900 109968.7300 90088.9100 30851248.0000 24796286.0000 21863766.0000 27128216.0000 158562.4700 145782.8400 183692.1700 174377.9700 2360601.5000 1760256.0000 2128997.2500 363964.3100 7123230.5000 10521822.0000 9966843.0000 5961436.5000 61869.0100 55003.4200 56999.4400 72515.3700 18374.6500 31007.2700 40321.1600 45677.1700 70478.9700 94400.9400 113283.1500 226699.4800 60360.3600 60313.2100 57402.9800 62776.6300 259163.2000 163569.5500 284285.7500 270314.1600 61768.7500 129879.9500 163850.2700 239576.6300 35012.9500 34828.5000 60002.1800 42852.2900 phenylalanine 98904.1100 21173.9400 185457.9500 60115.6300 91487.1400 29858.8000 75387.5200 62221.2300 1095055.7500 1776595.5000 2118694.0000 2610440.2500 366025.9400 283140.8800 372635.0300 356382.7200 1669743.8800 1654869.1300 1897332.5000 1459247.5000 4045504.0000 3937829.2500 3952028.5000 3259501.7500 77615.7700 89359.7600 34598.8200 84796.1600 204892.8400 203314.8300 161154.2300 157284.2800 22888786.0000 25471736.0000 20023998.0000 29472026.0000 1917496.0000 1708452.1300 1257823.5000 1895498.6300 15267668.0000 13820604.0000 20601630.0000 22210618.0000 37636580.0000 36350344.0000 46234252.0000 52161940.0000 31010.7300 30401.0300 35922.7100 27879.8200 proline 8369.8300 34548.0000 13016.0300 8894.6500 11405.9400 10592.2200 8468.0500 18147.5600 24826.8800 16553.9100 31519.2600 13600.1700 6228.4000 10626.8200 10533.2400 17175.5600 15165.0000 22044.6500 19600.6800 19227.0300 21407.6500 36694.0100 18264.7900 14655.6900 9007.9000 7432.5100 8931.5600 9406.5800 8375.0400 153429.4500 101218.4400 411474.8100 49751.0500 36361.5700 15705.9200 18682.4500 37607.7100 74795.6300 83615.9000 179888.5900 350624.5300 55479.5000 62029.9000 99894.1600 146139.9200 8294.2400 8575.6600 7332.3800 pterin 18754.3900 17480.1200 25420.0800 19338.3500 67833.4000 65956.0000 58513.3800 101472.9100 21685.6700 16970.9900 22107.2400 26241.4400 62531.8000 41908.2500 126668.4800 28455.7500 15365.7500 1447983.8800 1619607.6300 3134154.2500 1034932.5000 63152.7100 41524.3000 42207.0200 41393.4600 489729.4100 341044.9700 509100.9400 477813.7200 1930921.2500 1142584.8800 1457918.5000 1566913.0000 pyrrole-2-carboxylic acid 58658.3700 34793.4600 55052.5400 59134.6800 50878.2100 47118.6800 74904.2900 45330.6600 2624357.5000 1369587.1300 1376778.3800 977005.8100 71592.9300 76025.3500 52227.6700 82320.4100 345722.5000 332211.3400 419670.7200 252588.9800 1415665.6300 1946548.6300 991782.5600 686595.0000 51420.3400 47329.4600 63027.2200 59274.6800 48093.1100 42136.6300 43431.8800 40368.4500 90831.9100 110603.3300 740165.5000 146807.3800 56901.4700 47315.2600 43879.7300 42038.2200 82679.0800 72643.3500 194974.6300 163660.2700 66104.8800 104698.8400 156661.9700 122328.4800 48194.5600 46080.5600 35961.2500 40083.6600 salicylic acid 896746.8800 385532.2200 1098520.8800 816090.3100 15118690.0000 7682190.5000 16351994.0000 11387909.0000 98139424.0000 85564312.0000 99576312.0000 45161812.0000 18964802.0000 11237139.0000 13887408.0000 21133554.0000 44241684.0000 48069584.0000 45176808.0000 132337048.0000 63645340.0000 70961344.0000 105829432.0000 31842298.0000 21939168.0000 46909588.0000 6384815.5000 26662508.0000 7967215.5000 913197.5600 1324756.6300 802558.2500 57441900.0000 54378264.0000 28609092.0000 9338222.0000 1022585.3800 1418966.8800 1003805.8100 1272085.3800 6436978.0000 10315288.0000 30556460.0000 27947394.0000 51227316.0000 45904328.0000 43957336.0000 47244640.0000 408183.1900 2156951.2500 551511.1300 689255.6300 shikimic acid 53041.9600 45804.3900 49092.6500 59177.4600 52599.7600 50415.1700 52080.6600 55007.0800 70960.2000 2138747.2500 2250536.7500 2548965.0000 53498.1500 59296.6200 49229.6700 51490.9800 59823.2000 53971.5900 45048.1300 45219.4000 1296636.7500 1738450.2500 53268.4800 57145.3500 57596.0800 51692.4100 78453.8700 55841.8300 51039.0600 53731.0200 42016.3100 71472.9500 59775.6500 95950.7300 36707.2500 71305.7600 51680.5900 59141.4400 41155.8000 55938.7000 106733.1300 75569.4100 80733.3400 74066.6500 80473.3400 107670.1400 83252.4000 142166.8300 42201.8100 75474.9200 53155.8700 42158.2500 tyrosine 17907.4900 12270.0800 101093.4500 21830.7300 17724.7900 13234.4700 15394.6700 10292.1300 19682.4300 17720.9100 20183.4500 41816.5200 13207.5800 16181.4100 11646.9600 17173.2600 13514.7800 13753.7800 14960.8200 32300.6500 16140.4600 17594.9400 25229.8000 19240.2500 16229.7600 19503.5700 18703.1400 14141.6000 12213.3100 17071.2800 16651.1000 13547.6700 194646.0200 91893.3000 325267.4400 257888.9800 11948.8900 17059.4800 22926.2700 23241.9000 34912.1100 37063.8600 107053.3200 102830.3100 60884.0800 74377.8800 202916.0500 159093.2800 13800.2500 13615.0500 12869.8600 13772.5000 xanthine 552667.9400 231310.0600 508936.9100 153456.9100 88973.6300 229599.9200 85686.0900 69512.7800 129925.5500 435933.8400 482207.0900 666052.6300 86978.5700 108649.7100 71491.6600 76513.6800 108831.8300 173295.8800 116879.4500 133747.9400 285746.5900 336023.4700 287358.6600 546839.7500 86991.3900 146875.7000 169904.7300 71109.6300 120952.3100 131348.6700 203346.9700 104131.7900 919044.9400 796933.9400 453190.5000 652353.9400 115427.7400 103879.8100 118393.9500 58295.8700 209612.0300 101879.3000 239503.0600 126907.3800 440424.3100 326716.0600 243264.0500 346473.7800 63723.2300 240622.3300 100216.8200 153348.1600 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 2-hydroxyphenylacetic acid 1.11 151.0401 2-methylmaleic acid 2.10 129.0194 2-oxovaleric acid 4.45 115.0402 3-(4-hydroxyphenyl)lactic acid 5.82 181.0507 4-hydroxy-2-quinolinecarboxylic acid 7.43 188.0352 4-hydroxybenzoic acid 1.63 137.0244 4-pyridoxic acid 2.55 182.0458 5-hydroxyindoleacetic acid 0.84 190.051 adenine 2.35 134.0473 adenosine 5'-monophosphoric acid 14.77 346.0561 carnosine 16.75 225.0991 dethiobiotin 1.88 213.1243 formyl-methionyl peptide 4.99 176.0386 galacturonic acid 14.82 193.0351 glutamic acid 15.70 146.0459 hypoxanthine 2.81 135.0313 indole-3-acetic acid 1.03 174.0560 indole-3-pyruvic acid 0.85 202.051 inosine 4.79 267.0729 isoleucine 9.28 130.0874 leucine/norleucine 8.94 130.0874 lumichrome 0.89 241.0727 mandelic acid 3.02 151.0401 N-acetyl-hexosamines 6.93 220.0825 N-acetyl-leucine 3.22 172.0979 n-acetyl-tryptophan 6.48 245.0927 nicotinic/isonicotinic acid 5.67 122.0249 N-methyl-glutamic acid 14.61 160.0619 pantothenic acid 6.86 218.1032 phenylalanine 8.69 164.0717 proline 10.18 114.0562 pterin 3.40 162.0421 pyrrole-2-carboxylic acid 2.18 110.0249 salicylic acid 2.17 137.0245 shikimic acid 12.78 173.046 tyrosine 11.34 180.0665 xanthine 2.39 151.026 METABOLITES_END #END