#METABOLOMICS WORKBENCH sara_martinezlopez_20240701_010717 DATATRACK_ID:4967 STUDY_ID:ST003514 ANALYSIS_ID:AN005770 PROJECT_ID:PR002159 VERSION 1 CREATED_ON October 8, 2024, 3:49 am #PROJECT PR:PROJECT_TITLE Highly reliable LC-MS lipidomics database for efficient human plasma profiling PR:PROJECT_TITLE based on NIST SRM 1950 PR:PROJECT_SUMMARY Liquid chromatography coupled to high resolution mass spectrometry PR:PROJECT_SUMMARY (LC-HRMS)-based methods have become the gold standard methodology for the PR:PROJECT_SUMMARY comprehensive profiling of the human plasma lipidome. However, both the PR:PROJECT_SUMMARY complexity of lipid chemistry and LC-HRMS-associated data pose challenges to the PR:PROJECT_SUMMARY characterization of this biological matrix. In accordance with the current PR:PROJECT_SUMMARY consensus of quality requirements for LC-HRMS lipidomics data, we aimed to PR:PROJECT_SUMMARY characterize the NIST® Standard Reference Material for Human Plasma (SRM 1950) PR:PROJECT_SUMMARY using an LC-ESI(+/–)-MS method compatible with high-throughput lipidome PR:PROJECT_SUMMARY profiling. We generated a highly curated lipid database with increased coverage, PR:PROJECT_SUMMARY quality, and consistency, including additional quality assurance procedures PR:PROJECT_SUMMARY involving adduct formation, within-method m/z evaluation, retention behavior of PR:PROJECT_SUMMARY species within lipid chain isomers, and expert-driven resolution of isomeric and PR:PROJECT_SUMMARY isobaric interferences. As a proof-of-concept, we showed the utility of our PR:PROJECT_SUMMARY in-house LC-MS lipidomic database –consisting of 592 lipid entries– for the PR:PROJECT_SUMMARY fast, comprehensive, and reliable lipidomic profiling of the human plasma from PR:PROJECT_SUMMARY healthy human volunteers. We are confident that the implementation of this PR:PROJECT_SUMMARY robust resource and methodology will have a significant impact by reducing data PR:PROJECT_SUMMARY redundancy and the current delays and bottlenecks in untargeted plasma lipidomic PR:PROJECT_SUMMARY studies. PR:INSTITUTE Universidad CEU San Pablo PR:DEPARTMENT Chemistry and Biochemistry PR:LABORATORY CEMBIO PR:LAST_NAME Martínez PR:FIRST_NAME Sara PR:ADDRESS Urbanización Montepríncipe, 28660, Boadilla del Monte, Madrid, Spain PR:EMAIL sara.martinezlopez@ceu.es PR:PHONE (+34)913724769 #STUDY ST:STUDY_TITLE Highly reliable LC-MS lipidomics database for efficient human plasma profiling ST:STUDY_TITLE based on NIST SRM 1950 ST:STUDY_SUMMARY Liquid chromatography coupled to high resolution mass spectrometry ST:STUDY_SUMMARY (LC-HRMS)-based methods have become the gold standard methodology for the ST:STUDY_SUMMARY comprehensive profiling of the human plasma lipidome. However, both the ST:STUDY_SUMMARY complexity of lipid chemistry and LC-HRMS-associated data pose challenges to the ST:STUDY_SUMMARY characterization of this biological matrix. In accordance with the current ST:STUDY_SUMMARY consensus of quality requirements for LC-HRMS lipidomics data, we aimed to ST:STUDY_SUMMARY characterize the NIST® Standard Reference Material for Human Plasma (SRM 1950) ST:STUDY_SUMMARY using an LC-ESI(+/–)-MS method compatible with high-throughput lipidome ST:STUDY_SUMMARY profiling. We generated a highly curated lipid database with increased coverage, ST:STUDY_SUMMARY quality, and consistency, including additional quality assurance procedures ST:STUDY_SUMMARY involving adduct formation, within-method m/z evaluation, retention behavior of ST:STUDY_SUMMARY species within lipid chain isomers, and expert-driven resolution of isomeric and ST:STUDY_SUMMARY isobaric interferences. As a proof-of-concept, we showed the utility of our ST:STUDY_SUMMARY in-house LC-MS lipidomic database –consisting of 592 lipid entries– for the ST:STUDY_SUMMARY fast, comprehensive, and reliable lipidomic profiling of the human plasma from ST:STUDY_SUMMARY healthy human volunteers. We are confident that the implementation of this ST:STUDY_SUMMARY robust resource and methodology will have a significant impact by reducing data ST:STUDY_SUMMARY redundancy and the current delays and bottlenecks in untargeted plasma lipidomic ST:STUDY_SUMMARY studies. ST:INSTITUTE Universidad CEU San Pablo ST:DEPARTMENT Chemistry and Biochemistry ST:LABORATORY CEMBIO ST:LAST_NAME Martínez ST:FIRST_NAME Sara ST:ADDRESS Urbanización Montepríncipe, 28660, Boadilla del Monte, Madrid, Spain ST:EMAIL sara.martinezlopez@ceu.es ST:PHONE (+34)913724769 ST:NUM_GROUPS 1 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - NIST_Iterative_20ev_1 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_20ev_1_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_20ev_1_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_20ev_2 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_20ev_2_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_20ev_2_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_20ev_3 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_20ev_3_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_20ev_3_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_20ev_4 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_20ev_4_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_20ev_4_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_20ev_5 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_20ev_5_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_20ev_5_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_40eV_1 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_40eV_1_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_40eV_1_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_40eV_2 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_40eV_2_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_40eV_2_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_40eV_3 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_40eV_3_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_40eV_3_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_40eV_4 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_40eV_4_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_40eV_4_NEG SUBJECT_SAMPLE_FACTORS - NIST_Iterative_40eV_5 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Iterative_40eV_5_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Iterative_40eV_5_NEG SUBJECT_SAMPLE_FACTORS - NIST_Full Scan_1 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Full Scan_1_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Full Scan_1_NEG SUBJECT_SAMPLE_FACTORS - NIST_Full Scan_2 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Full Scan_2_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Full Scan_2_NEG SUBJECT_SAMPLE_FACTORS - NIST_Full Scan_3 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Full Scan_3_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Full Scan_3_NEG SUBJECT_SAMPLE_FACTORS - NIST_Full Scan_4 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Full Scan_4_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Full Scan_4_NEG SUBJECT_SAMPLE_FACTORS - NIST_Full Scan_5 Sample source:Plasma | Factor:NIST RAW_FILE_NAME(RawFilePOS)=NIST_Full Scan_5_POS; RAW_FILE_NAME(RawFileNEG)=NIST_Full Scan_5_NEG SUBJECT_SAMPLE_FACTORS - Plasma After High 2_1-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After High 2_1-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After High 2_1-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After High 2_1-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After High 2_1-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After High 2_1-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After High 2_2-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After High 2_2-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After High 2_2-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After High 2_2-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After High 2_2-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After High 2_2-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After High 2_3-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After High 2_3-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After High 2_3-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After High 2_3-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After High 2_3-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After High 2_3-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Low 2_1-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Low 2_1-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Low 2_1-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Low 2_1-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Low 2_1-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Low 2_1-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Low 2_2-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Low 2_2-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Low 2_2-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Low 2_2-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Low 2_2-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Low 2_2-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Low 2_3-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Low 2_3-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Low 2_3-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Low 2_3-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Low 2_3-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Low 2_3-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Med 2_1-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Med 2_1-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Med 2_1-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Med 2_1-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Med 2_1-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Med 2_1-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Med 2_2-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Med 2_2-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Med 2_2-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Med 2_2-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Med 2_2-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Med 2_2-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Med 2_3-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Med 2_3-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Med 2_3-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma After Med 2_3-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma After Med 2_3-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma After Med 2_3-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before High 2_1-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before High 2_1-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before High 2_1-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before High 2_1-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before High 2_1-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before High 2_1-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before High 2_2-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before High 2_2-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before High 2_2-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before High 2_2-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before High 2_2-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before High 2_2-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before High 2_3-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before High 2_3-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before High 2_3-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before High 2_3-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before High 2_3-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before High 2_3-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Low 2_1-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Low 2_1-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Low 2_1-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Low 2_1-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Low 2_1-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Low 2_1-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Low 2_2-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Low 2_2-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Low 2_2-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Low 2_2-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Low 2_2-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Low 2_2-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Low 2_3-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Low 2_3-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Low 2_3-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Low 2_3-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Low 2_3-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Low 2_3-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Med 2_1-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Med 2_1-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Med 2_1-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Med 2_1-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Med 2_1-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Med 2_1-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Med 2_2-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Med 2_2-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Med 2_2-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Med 2_2-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Med 2_2-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Med 2_2-r002_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Med 2_3-r001 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Med 2_3-r001_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Med 2_3-r001_NEG SUBJECT_SAMPLE_FACTORS - Plasma Before Med 2_3-r002 Sample source:Plasma | Factor:NIST_Recovery RAW_FILE_NAME(RawFilePOS)=Plasma Before Med 2_3-r002_POS; RAW_FILE_NAME(RawFileNEG)=Plasma Before Med 2_3-r002_NEG SUBJECT_SAMPLE_FACTORS - D01P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D01P_POS; RAW_FILE_NAME(RawFileNEG)=D01P_NEG SUBJECT_SAMPLE_FACTORS - D02P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D02P_POS; RAW_FILE_NAME(RawFileNEG)=D02P_NEG SUBJECT_SAMPLE_FACTORS - D03P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D03P_POS; RAW_FILE_NAME(RawFileNEG)=D03P_NEG SUBJECT_SAMPLE_FACTORS - D04P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D04P_POS; RAW_FILE_NAME(RawFileNEG)=D04P_NEG SUBJECT_SAMPLE_FACTORS - D05P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D05P_POS; RAW_FILE_NAME(RawFileNEG)=D05P_NEG SUBJECT_SAMPLE_FACTORS - D06P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D06P_POS; RAW_FILE_NAME(RawFileNEG)=D06P_NEG SUBJECT_SAMPLE_FACTORS - D07P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D07P_POS; RAW_FILE_NAME(RawFileNEG)=D07P_NEG SUBJECT_SAMPLE_FACTORS - D08P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D08P_POS; RAW_FILE_NAME(RawFileNEG)=D08P_NEG SUBJECT_SAMPLE_FACTORS - D09P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D09P_POS; RAW_FILE_NAME(RawFileNEG)=D09P_NEG SUBJECT_SAMPLE_FACTORS - D10P Sample source:Plasma | Factor:Healthy volunteers RAW_FILE_NAME(RawFilePOS)=D10P_POS; RAW_FILE_NAME(RawFileNEG)=D10P_NEG #COLLECTION CO:COLLECTION_SUMMARY Sample used is NIST Standard Reference Material (SRM 1950) Metabolites in Human CO:COLLECTION_SUMMARY Plasma. Plasma pool was collected from 100 donors in fasting conditions. Plasma CO:COLLECTION_SUMMARY was prepared from whole blood that was placed on ice immediately after CO:COLLECTION_SUMMARY collection, and lithium heparin was used as the anticoagulant. Each sample was CO:COLLECTION_SUMMARY centrifuged at 4°C at 8000 × g for 25 min. Samples were processed and frozen CO:COLLECTION_SUMMARY within 60 min from the time of collection. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipid extraction protocol involved first, thawing the sample on ice followed by SP:SAMPLEPREP_SUMMARY homogenization by vortexing for 2 min. Then, 50 μL of plasma sample was mixed SP:SAMPLEPREP_SUMMARY with 800 μL of the solvent mixture containing the ISTD: 2.3 ppm of SP:SAMPLEPREP_SUMMARY C17-sphinganine and 4.6 ppm of deuterated (d-31) palmitic acid. In addition, 20 SP:SAMPLEPREP_SUMMARY μL of the SPLASH® LIPIDOMIX® were added to the sample. The resulting mixture SP:SAMPLEPREP_SUMMARY was vortexed for 20 min at room temperature followed by sample centrifugation at SP:SAMPLEPREP_SUMMARY 16,100 x g for 10 min at 15°C. Finally, 300 μL of the resulting supernatant SP:SAMPLEPREP_SUMMARY were transferred to LC Chromacol (Thermo Fisher Scientific, Madrid, Spain) vials SP:SAMPLEPREP_SUMMARY with insert and centrifuged at 16,100 x g for 5 min at 15°C prior to the SP:SAMPLEPREP_SUMMARY analysis. Blank solutions were prepared containing only H2O and the solvent SP:SAMPLEPREP_SUMMARY mixture, and the same procedure was followed. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP-UHPLC-ESI(-)-QTOF-MS CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um) CH:SOLVENT_A 90% Water/10% Methanol; 10 mM Ammonium acetate, 0.2 mM Ammonium fluoride CH:SOLVENT_B 20% Acetonitrile/30% Methanol/50% Isopropyl alcohol; 10 mM Ammonium acetate, CH:SOLVENT_B 0.2 mM Ammonium fluoride CH:FLOW_GRADIENT The chromatographic gradient started at 70 % of B at 0 - 1 min, 86 % B at 3.5 - CH:FLOW_GRADIENT 10 min, 100% B at 11 - 17 min. The starting conditions were recovered by min CH:FLOW_GRADIENT 17.10, followed by a 1.90 min re-equilibration time, reaching a total running CH:FLOW_GRADIENT time of 19 min CH:FLOW_RATE 0.6mL/min CH:COLUMN_TEMPERATURE 50°C CH:ANALYTICAL_TIME 19 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The Agilent 6545 QTOF-MS equipped with a AJS ESI ion source was set with the MS:MS_COMMENTS following parameters: 175 V fragmentor, 65 V skimmer, 3500 V capillary voltage, MS:MS_COMMENTS 750 V octopole radio frequency voltage, 11 L/min nebulizer gas flow, 290 °C gas MS:MS_COMMENTS temperature, 40 psi nebulizer gas pressure, 11 L/min sheath gas flow, and 370 MS:MS_COMMENTS °C sheath gas temperature. The mass spectrometer operated in full scan mode, MS:MS_COMMENTS scanning from m/z 40 - 1700 at a scan rate of 3 spectra/s. During the analysis, MS:MS_COMMENTS a solution containing two reference mass compounds was continuously infused to MS:MS_COMMENTS the system at a flow rate of 1 mL/min to provide mass correction. The reference MS:MS_COMMENTS masses used were m/z 121.0509 (purine detected as [C5H4N4 + H]+) and m/z MS:MS_COMMENTS 922.0098 (HP-0921 detected as [C18H18O6N3P3F24 + H]+) for ESI(+) and m/z MS:MS_COMMENTS 119.0363 (purine detected as [C5H4N4 - H]-) and m/z 1033.9881 (HP-0921 detected MS:MS_COMMENTS as [C18H18O6N3P3F24 + CF3COOH-H]-) for ESI(–). At the end of the analysis, ten MS:MS_COMMENTS iterative-MS/MS runs were performed for both, positive and negative ionization MS:MS_COMMENTS modes using a QC sample. They were operated with a MS and MS/MS scan rates of 3 MS:MS_COMMENTS spectra/s, 3 precursors per cycle, a mass range of m/z 40 - 1700, a narrow (~ MS:MS_COMMENTS 1.3 amu) MS/MS isolation width, and 5000 counts and 0.001 % of MS/MS threshold. MS:MS_COMMENTS The collision energy for the first five iterative-MS/MS runs was set at 20 eV, MS:MS_COMMENTS and the subsequent five runs were performed at 40 eV. To ensure accuracy, MS:MS_COMMENTS reference masses and contaminants detected in blank samples were excluded from MS:MS_COMMENTS the analysis. This prevented thein inclusion in the iterative-MS/MS runs. Data MS:MS_COMMENTS was acquired using MassHunter Workstation Software LC-MS Data Acquisition v MS:MS_COMMENTS B.09.00 (Agilent Technologies, Waldbronn, Germany). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Corrected areas MS_METABOLITE_DATA_START Samples NIST_Full Scan_1 NIST_Full Scan_2 NIST_Full Scan_3 NIST_Full Scan_4 NIST_Full Scan_5 D01P D02P D03P D04P D05P D06P D07P D08P D09P D10P Plasma Before Low 2_1-r001 Plasma Before Low 2_1-r002 Plasma Before Low 2_2-r001 Plasma Before Low 2_2-r002 Plasma Before Low 2_3-r001 Plasma Before Low 2_3-r002 Plasma Before Med 2_1-r001 Plasma Before Med 2_1-r002 Plasma Before Med 2_2-r001 Plasma Before Med 2_2-r002 Plasma Before Med 2_3-r001 Plasma Before Med 2_3-r002 Plasma Before High 2_1-r001 Plasma Before High 2_1-r002 Plasma Before High 2_2-r001 Plasma Before High 2_2-r002 Plasma Before High 2_3-r001 Plasma Before High 2_3-r002 Plasma After Low 2_1-r001 Plasma After Low 2_1-r002 Plasma After Low 2_2-r001 Plasma After Low 2_2-r002 Plasma After Low 2_3-r001 Plasma After Low 2_3-r002 Plasma After Med 2_1-r001 Plasma After Med 2_1-r002 Plasma After Med 2_2-r001 Plasma After Med 2_2-r002 Plasma After Med 2_3-r001 Plasma After Med 2_3-r002 Plasma After High 2_1-r001 Plasma After High 2_1-r002 Plasma After High 2_2-r001 Plasma After High 2_2-r002 Plasma After High 2_3-r001 Plasma After High 2_3-r002 Factors Sample source:Plasma | Factor:NIST Sample source:Plasma | Factor:NIST Sample source:Plasma | Factor:NIST Sample source:Plasma | Factor:NIST Sample source:Plasma | Factor:NIST Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:Healthy volunteers Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery Sample source:Plasma | Factor:NIST_Recovery FA(14:0) 972076.5000 1095281.5000 1160768.5000 1083544.5000 1092172.5000 451497.00 223033.00 299343.00 484411.00 361062.00 250040.00 395613.00 422933.00 260864.00 416432.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(14:1) 161482.0000 174423.0000 173686.0000 157216.0000 177128.0000 54790.00 25734.00 23040.00 49993.00 44044.00 23390.00 33985.00 68210.00 18644.00 34477.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(15:0) 244987.0000 234995.0000 251399.0000 235193.0000 191645.0000 63665.50 30265.50 42308.50 68030.50 52878.50 37496.50 45357.50 44386.50 38617.50 49536.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(16:0) 35905978.0000 36396158.0000 34629458.0000 34394901.0000 29108339.0000 14599585.50 7395514.50 7441316.50 11997755.50 11072545.50 7952888.50 11290835.50 11442540.50 7535912.50 9174695.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(16:1) 6688004.0000 6550661.0000 6417179.0000 6380916.0000 6293338.0000 1646724.00 710146.00 371164.00 1130203.00 816303.00 669393.00 1113643.00 1529184.00 615685.00 877787.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(16:2) 67905.0000 64068.0000 64078.0000 62037.0000 81201.0000 17898.00 9014.00 10428.00 15619.00 21800.00 9256.00 11392.00 19077.00 6184.00 13880.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(16:3) 21506.0000 19667.0000 25232.0000 21225.0000 20560.0000 3859.00 2135.00 2893.00 4562.00 2941.00 2411.00 2401.00 1076.00 2496.00 1790.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(17:0)b 707371.5000 652770.5000 624933.5000 649918.5000 574827.5000 151381.00 76388.00 96960.00 151142.00 136612.00 92041.00 119614.00 92852.00 82429.00 106195.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(17:0) 605939.0000 573325.0000 548214.0000 626110.0000 610893.0000 67076.00 12896.00 54470.00 91612.00 56419.00 43694.00 49990.00 32668.00 40814.00 33737.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(17:1) 530911.0000 517789.0000 509026.0000 525519.0000 521507.0000 100797.50 56120.50 50893.50 100173.50 71219.50 60659.50 80228.50 72682.50 51646.50 62075.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(18:0) 15510144.0000 20257734.0000 19029799.0000 13569733.0000 8636131.0000 8783215.50 2853269.50 5212720.50 7820785.50 8098353.50 4784406.50 5710491.50 6248852.50 4113502.50 5320014.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(18:1) 65996718.0000 66404952.0000 65428031.0000 66068238.0000 65144294.0000 23444988.50 14405198.50 12337548.50 22471006.50 20683149.50 13370331.50 18868793.50 21648110.50 11948527.50 15677081.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(18:2) 33560764.5000 32103814.5000 33474847.5000 34018062.5000 34094102.5000 12010482.00 5589886.00 6010123.00 9573112.00 14730378.00 7162808.00 10237260.00 11150229.00 5600037.00 8956671.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(18:3) 2523870.0000 2503015.0000 2470334.0000 2509327.0000 2557124.0000 390348.00 285819.00 212535.00 556108.00 986902.00 213735.00 381888.00 384721.00 230316.00 263680.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(19:0) 62118.5000 50112.5000 50561.5000 44887.5000 39036.5000 15320.00 6476.00 10355.00 16339.00 13676.00 10120.00 9132.00 9545.00 7606.00 10894.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(19:1) 166604.0000 179171.0000 167666.0000 154126.0000 160960.0000 44279.00 21615.00 28177.00 49759.00 35500.00 24477.00 31324.00 27346.00 19921.00 24450.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:0) 163937.5000 176086.5000 164735.5000 209512.5000 129482.5000 76328.50 18474.50 41662.50 54789.50 71451.50 41458.50 40519.50 48137.50 37102.50 39223.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:1) 732435.0000 717106.0000 696895.0000 707806.0000 707421.0000 235202.00 105620.00 85754.00 207024.00 208631.00 111236.00 128988.00 155800.00 95906.00 132059.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:2) 606722.5000 602232.5000 599737.5000 593719.5000 609358.5000 147141.00 66278.00 73008.00 145338.00 124974.00 84312.00 90271.00 97208.00 54928.00 73883.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:3)b 687824.0000 672576.0000 660932.0000 692503.0000 715598.0000 84866.00 72906.00 91224.00 122590.00 97245.00 84894.00 68928.00 57294.00 49561.00 57920.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:3) 128528.0000 119829.0000 121466.0000 120331.0000 138333.0000 16241.00 17511.00 19206.00 23316.00 12149.00 13190.00 12177.00 7577.00 6914.00 8331.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:4) 3111805.0000 3035747.0000 3049787.0000 3095066.0000 3234178.0000 343134.00 387186.00 435827.00 481124.00 457307.00 318168.00 282250.00 208326.00 253967.00 219057.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(20:5) 276069.0000 268333.0000 258509.0000 267407.0000 273468.0000 17440.00 46087.00 38993.00 32695.00 91269.00 50390.00 21055.00 23668.00 16974.00 22118.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:0) 180459.5000 143569.5000 135357.5000 172966.5000 9377.5000 47281.00 21472.00 52063.00 36926.00 69648.00 38197.00 31333.00 34880.00 28006.00 33991.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:1) 71074.5000 75475.5000 72180.5000 76799.5000 126738.5000 22097.50 16703.50 12114.50 17831.50 39831.50 14249.50 17801.50 21965.50 13082.50 106595.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:2) 29539.0000 26844.0000 25875.0000 25346.0000 25325.0000 6168.00 2168.00 3294.00 4088.00 5068.00 3330.00 3694.00 3662.00 2576.00 3138.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:3)b 28351.0000 26552.0000 25349.0000 24450.0000 26269.0000 3830.00 2636.00 3406.00 3542.00 2944.00 3123.00 2600.00 2691.00 1982.00 2137.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:3) 23843.0000 21497.0000 23480.0000 20712.0000 21503.0000 4616.00 3297.00 3539.00 3019.00 2497.00 3406.00 2467.00 1629.00 1931.00 2233.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:4) 398992.0000 408991.0000 417621.0000 420099.0000 422468.0000 64198.00 53483.00 51308.00 72384.00 60016.00 38253.00 51244.00 36026.00 31744.00 30454.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:5)b 381371.0000 361560.0000 334865.0000 390335.0000 398826.0000 74453.00 52844.00 77877.00 112931.00 115328.00 57713.00 56116.00 57967.00 44173.00 49624.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:5) 152145.0000 140507.0000 154334.0000 143065.0000 159045.0000 29984.00 23074.00 34299.00 61255.00 55720.00 23833.00 29659.00 26144.00 24490.00 23853.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(22:6) 892489.0000 865357.0000 837337.0000 846303.0000 905264.0000 293860.00 216537.00 360718.00 442735.00 818862.00 386641.00 289248.00 310250.00 257095.00 232890.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(23:0) 87994.5000 91174.5000 93738.5000 67916.5000 74984.5000 14585.00 7816.00 12538.00 11520.00 12206.00 9226.00 8601.00 8743.00 6277.00 10324.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(24:0) 243904.0000 261122.0000 248160.0000 220805.0000 208577.0000 19074.00 12904.00 15823.00 13366.00 15189.00 17123.00 11297.00 11593.00 17514.00 10765.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(24:1) 159467.0000 151614.0000 155551.0000 152752.0000 162877.0000 55852.00 41251.00 56388.00 55055.00 64973.00 51936.00 49986.00 57227.00 44190.00 74119.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - FA(26:0) 120373.0000 115855.0000 116082.0000 121434.0000 115134.0000 52498.00 49045.00 28374.00 49435.00 22962.00 47268.00 44948.00 60911.00 27288.00 46371.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(0:0/16:0) 952.0000 1228.0000 534.0000 970.0000 0.0000 320.00 273.00 344.00 0.00 0.00 0.00 202.00 178.00 115.00 312.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(16:0/0:0) 3164.0000 2854.0000 3219.0000 3885.0000 18769.0000 270.00 122.00 332.00 107.00 130.00 0.00 166.00 133.00 0.00 272.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(0:0/18:0) 5707.0000 6565.0000 5432.0000 4570.0000 63278.0000 3999.00 4285.00 4409.00 3786.00 4670.00 4546.00 3418.00 5333.00 3125.00 5259.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(18:0/0:0) 12692.0000 16632.0000 13489.0000 13368.0000 124174.0000 6968.00 7390.00 9067.00 8363.00 7398.00 8491.00 6803.00 8141.00 7489.00 10464.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(0:0/18:1) 6047.5000 6941.5000 4225.5000 8370.5000 20764.5000 723.00 825.00 960.00 471.00 317.00 344.00 306.00 993.00 0.00 991.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(18:1/0:0) 11805.0000 10755.0000 10566.0000 11301.0000 38636.0000 1746.00 1518.00 1508.00 1536.00 1376.00 1259.00 1195.00 1970.00 242.00 1629.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(0:0/18:2) 6496.0000 5074.0000 5509.0000 5900.0000 17738.0000 383.00 0.00 736.00 0.00 264.00 1059.00 0.00 1511.00 0.00 949.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(18:2/0:0) 10000.0000 9215.0000 9519.0000 9800.0000 36114.0000 2897.00 1124.00 2100.00 600.00 1903.00 2528.00 1045.00 2118.00 509.00 2952.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(0:0/20:4) 3668.0000 5654.0000 3010.0000 4797.0000 21582.0000 1276.00 1648.00 2032.00 1093.00 1372.00 1402.00 1390.00 1913.00 1033.00 1611.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - LPI(20:4/0:0) 8397.0000 7895.0000 10413.0000 11679.0000 49937.0000 4748.00 4968.00 5929.00 3436.00 3695.00 4109.00 3183.00 2887.00 2755.00 4520.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(32:0) 30981.0000 29423.0000 31088.0000 29084.0000 24921.0000 3527.00 3390.00 2429.00 1482.00 1221.00 1620.00 4842.00 949.00 2153.00 975.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(16:0/16:1) 61781.0000 62150.0000 67574.0000 67186.0000 52057.0000 1441.00 5612.00 3712.00 1369.00 345.00 3753.00 2508.00 1671.00 2101.00 2971.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(16:0/18:1) 331485.0000 336536.0000 329145.0000 329586.0000 278176.0000 85884.00 68749.00 60923.00 78910.00 62758.00 62229.00 77194.00 85510.00 51380.00 69903.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:1/16:0) 326048.0000 328261.0000 321628.0000 324121.0000 269600.0000 85884.00 68749.00 60923.00 78910.00 62758.00 62229.00 77194.00 85510.00 51380.00 69903.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(16:0/18:2) 309019.0000 297380.0000 294128.0000 296695.0000 246980.0000 80437.00 51626.00 63213.00 57367.00 64748.00 72556.00 72087.00 86455.00 70134.00 83993.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(16:0/20:3) 128635.0000 124720.0000 122599.0000 127976.0000 104400.0000 11441.00 10671.00 17027.00 15255.00 8472.00 14768.00 11806.00 12698.00 9182.00 18714.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(16:0/20:4) 297323.0000 293438.0000 277379.0000 288940.0000 245997.0000 65670.00 96202.00 81500.00 76839.00 62031.00 58069.00 85409.00 58842.00 71293.00 65318.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:0/18:1) 257714.0000 286638.0000 278007.0000 287176.0000 224130.0000 105990.00 61035.00 74121.00 89451.00 116580.00 75653.00 90252.00 134195.00 51309.00 83818.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:0/18:2) 95587.0000 114361.0000 101626.0000 97089.0000 98627.0000 40950.00 33235.00 36394.00 65856.00 67356.00 24252.00 36444.00 66118.00 18585.00 46977.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:1/18:1) 838405.0000 858690.0000 870948.0000 900306.0000 726507.0000 286423.00 112408.00 202175.00 190976.00 258091.00 261999.00 194066.00 341747.00 206411.00 328873.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:1/18:2) 84561.5000 98790.5000 93836.5000 89152.5000 74479.5000 30937.00 18114.00 28498.00 31275.00 53607.00 22392.00 21862.00 43946.00 21691.00 66135.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(38:5) 78045.0000 96634.0000 106027.0000 96051.0000 78873.0000 27171.00 31695.00 34528.00 39138.00 35436.00 23283.00 25625.00 40026.00 25108.00 38983.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(38:6) 39901.0000 40380.0000 38741.0000 39349.0000 28530.0000 5726.00 10900.00 7873.00 8294.00 16222.00 10630.00 9007.00 11590.00 11893.00 8226.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:0/20:3) 282170.0000 287239.0000 277206.0000 268198.0000 240149.0000 75033.00 56501.00 69722.00 78620.00 54663.00 82276.00 50276.00 67213.00 51369.00 74085.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:0/20:4) 2769757.0000 2791852.0000 2686995.0000 2784960.0000 2251078.0000 1037977.00 1147638.00 1049509.00 1226029.00 1292568.00 1017902.00 1002954.00 1237649.00 1077614.00 1083958.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:1/20:4) 86696.0000 150135.0000 141456.0000 157024.0000 126269.0000 4539.00 10134.00 14161.00 13373.00 8191.00 8285.00 8116.00 8336.00 6998.00 14058.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:0/22:5) 73877.0000 73427.0000 75050.0000 74300.0000 62780.0000 8744.00 12786.00 13960.00 12455.00 13704.00 10772.00 6850.00 11655.00 9377.00 10902.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(18:0/22:6) 94361.0000 85517.0000 103234.0000 101222.0000 85633.0000 19434.00 28616.00 29627.00 24005.00 51505.00 37315.00 23723.00 34160.00 37553.00 28476.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0_16:0) 94985.0000 93087.0000 93146.0000 86445.0000 123729.0000 15234.00 14730.00 20708.00 15302.00 21523.00 23048.00 18618.00 16128.00 26600.00 15547.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/16:0) 487672.0000 504313.0000 481629.0000 467002.0000 493007.0000 154972.00 134293.00 180940.00 189626.00 165303.00 209606.00 177808.00 174867.00 164296.00 146559.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/16:1) 78850.0000 73988.0000 80308.0000 78721.0000 80470.0000 15757.00 13426.00 14986.00 18150.00 19874.00 19198.00 16584.00 17000.00 17201.00 14745.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0/18:0) 56751.0000 67232.0000 66603.0000 55362.0000 105695.0000 5962.00 6618.00 5319.00 4779.00 5690.00 11619.00 10684.00 10048.00 12480.00 3687.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/18:0) 224174.0000 219717.0000 213449.0000 222681.0000 222481.0000 40334.00 49618.00 34035.00 43957.00 28144.00 45604.00 62944.00 52767.00 45468.00 48352.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/20:0) 388649.0000 354300.0000 345026.0000 373722.0000 437320.0000 134652.00 130340.00 125589.00 116327.00 100291.00 139928.00 127388.00 197734.00 108594.00 209986.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/20:1) 47313.0000 51403.0000 42622.0000 32723.0000 46522.0000 1540.00 1568.00 1219.00 766.00 1413.00 532.00 1442.00 1236.00 1679.00 870.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0/22:0) 346477.0000 335834.0000 316823.0000 302379.0000 381175.0000 80978.00 80450.00 126824.00 82817.00 152648.00 204430.00 113192.00 117857.00 127085.00 89771.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/22:0) 2252117.5000 2208799.5000 2154727.5000 2075476.5000 2182444.5000 1165617.00 19309.00 1323344.00 996126.00 894029.00 1206201.00 946881.00 1669578.00 920067.00 1641207.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d40:2) 548879.0000 598349.0000 598500.0000 541500.0000 869128.0000 176382.00 111565.00 187014.00 138703.00 122707.00 118845.00 136308.00 256732.00 131339.00 268950.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:2/22:0) 643498.0000 633496.0000 655695.0000 574444.0000 1066948.0000 175584.00 110775.00 192607.00 143536.00 126049.00 124549.00 140824.00 263018.00 135023.00 268950.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0/23:0) 242442.0000 212131.0000 220253.0000 232632.0000 241020.0000 39159.00 39370.00 49725.00 52010.00 59606.00 82674.00 55530.00 42656.00 51114.00 46820.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/23:0) 2004671.0000 2023828.0000 2033090.0000 2057978.0000 2037386.0000 945989.50 629587.50 1208325.50 1083671.50 561207.50 886871.50 630853.50 1175215.50 748366.50 1465367.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/23:1) 533897.0000 546105.0000 534938.0000 536806.0000 543112.0000 169619.00 94314.00 205040.00 194946.00 95379.00 102162.00 107134.00 209781.00 122810.00 277786.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:2/23:0) 557194.0000 558185.0000 541958.0000 558122.0000 533417.0000 203201.00 128854.00 250418.00 238544.00 117267.00 135797.00 133857.00 253468.00 153073.00 346292.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0/24:0) 535343.5000 503723.5000 502581.5000 507520.5000 556298.5000 121358.00 110179.00 149240.00 114238.00 244151.00 301631.00 152706.00 186770.00 181968.00 132426.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0/24:1) 492658.0000 428327.0000 421314.0000 496714.0000 498481.0000 76497.50 116131.50 100542.50 86758.50 126844.50 160676.50 105657.50 110704.50 130375.50 133668.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/24:0) 7063431.0000 7413244.0000 7155745.0000 7048746.0000 7481321.0000 3434760.00 2208008.00 3480069.00 2747530.00 2337253.00 3273025.00 2214114.00 4110635.00 2694973.00 4212328.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/24:1) 675760.5000 453957.5000 433190.5000 564841.5000 758746.5000 710426.00 404300.00 733956.00 575084.00 414345.00 400097.00 411159.00 789285.00 487930.00 1037323.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:2/24:0) 3627876.0000 3310293.0000 3246405.0000 3603276.0000 3475726.0000 1139847.00 1035533.00 1252528.00 1103370.00 682015.00 920831.00 713037.00 1239174.00 1009247.00 1891227.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:0/25:0) 49831.5000 49242.5000 42946.5000 60587.5000 65650.5000 6420.50 7819.50 7253.50 9051.50 11503.50 14913.50 8302.50 8221.50 8746.50 8301.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/25:0) 798508.0000 804205.0000 790033.0000 809489.0000 824815.0000 121333.00 153072.00 175186.00 175998.00 151905.00 301235.00 117654.00 104901.00 184917.00 271649.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/25:1) 79136.0000 104524.0000 100938.0000 80363.0000 132385.0000 34270.00 57894.00 58917.00 59665.00 37680.00 72873.00 38618.00 31948.00 58044.00 121002.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d19:1/24:0) 850895.0000 845425.0000 831136.0000 845546.0000 843326.0000 116615.00 108424.00 126138.00 147219.00 91395.00 141155.00 83673.00 125534.00 97570.00 194604.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d20:0/24:0) 41419.5000 54200.5000 35793.5000 47819.5000 20738.5000 7504.50 5093.50 6139.50 5914.50 12093.50 12263.50 7507.50 9161.50 7373.50 4824.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d20:1/24:0) 192217.0000 195843.0000 184548.0000 182995.0000 199262.0000 48573.00 47800.00 44700.00 48691.00 57549.00 69644.00 42170.00 48687.00 48442.00 58965.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d44:1) 190199.0000 182462.0000 171206.0000 180543.0000 196568.0000 50023.00 50169.00 46517.00 51124.00 60299.00 73295.00 43995.00 49133.00 50596.00 63074.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d18:1/26:1) 3437003.5000 3580076.5000 3499058.5000 3492933.5000 3269281.5000 420626.00 313853.00 412812.00 362267.00 314838.00 414242.00 294279.00 482762.00 342952.00 517707.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cer(d22:0/24:0) 25796.5000 25004.5000 36230.5000 13928.5000 22213.5000 5332.50 3266.50 2503.50 2877.50 5416.50 4125.50 3105.50 2455.50 3696.50 3077.50 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PI(15:0/18:1)(d7)) - - - - - - - - - - - - - - - 18666 19470 17816 18334 20205 19731 36573 36724 33854 33714 32190 33638 66980 68858 66992 68208 68060 69517 15494 15391 16582 17088 17230 18327 38571 38061 34898 35325 32765 36319 86265 88663 92601 89996 73173 76877 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT FA(14:0) 227.2016309 2.708 FA(14:1) 225.1859808 2.074 FA(15:0) 241.217281 3.158 FA(16:0) 255.232931 3.605 FA(16:1) 253.217281 2.908 FA(16:2) 251.2016309 2.391 FA(16:3) 249.1859808 1.974 FA(17:0)b 269.2485811 3.888 FA(17:0) 269.2485811 4.008 FA(17:1) 267.232931 3.341 FA(18:0) 283.2642312 4.407 FA(18:1) 281.2485811 3.772 FA(18:2) 279.232931 3.174 FA(18:3) 277.217281 2.658 FA(19:0) 297.2798812 4.774 FA(19:1) 295.2642312 4.141 FA(20:0) 311.2955313 5.224 FA(20:1) 309.2798812 4.507 FA(20:2) 307.2642312 3.958 FA(20:3)b 305.2485811 3.474 FA(20:3) 305.2485811 3.622 FA(20:4) 303.232931 3.091 FA(20:5) 301.217281 2.574 FA(22:0) 339.3268314 6.341 FA(22:1) 337.3111813 5.307 FA(22:2) 335.29553 4.689 FA(22:3)b 333.27988 4.205 FA(22:3) 333.27988 4.289 FA(22:4) 331.2642312 3.774 FA(22:5)b 329.2485811 3.291 FA(22:5) 329.2485811 3.388 FA(22:6) 327.232931 2.908 FA(23:0) 353.3424815 7.123 FA(24:0) 367.3581315 7.774 FA(24:1) 365.3424815 6.407 FA(26:0) 395.3894317 8.94 LPI(0:0/16:0) 571.2888682 1.855 LPI(16:0/0:0) 599.3201683 2.661 LPI(0:0/18:0) 597.3045183 2.098 LPI(18:0/0:0) 595.2888682 1.61 LPI(0:0/18:1) 619.2888682 1.571 LPI(18:1/0:0) 571.2888682 2.038 LPI(0:0/18:2) 599.3201683 2.841 LPI(18:2/0:0) 597.3045183 2.208 LPI(0:0/20:4) 595.2888682 1.71 LPI(20:4/0:0) 619.2888682 1.641 PI(32:0) 809.5185 6.86 PI(16:0/16:1) 807.5029 5.91 PI(16:0/18:1) 835.5342 7.06 PI(18:1/16:0) 835.5342 7.01 PI(16:0/18:2) 833.5185 6.16 PI(16:0/20:3) 859.5342 6.47 PI(16:0/20:4) 857.5185 6.04 PI(18:0/18:1) 863.5655 8.67 PI(18:0/18:2) 861.5498 7.46 PI(18:1/18:1) 861.5498 7.21 PI(18:1/18:2) 859.5342 6.31 PI(38:5) 883.5342 6.17 PI(38:6) 881.5185 5.86 PI(18:0/20:3) 887.5655 7.94 PI(18:0/20:4) 885.5498 7.29 PI(18:1/20:4) 883.5342 6.32 PI(18:0/22:5) 911.5655 7.42 PI(18:0/22:6) 909.5498 7.02 Cer(d18:0_16:0) 538.5204 9.92 Cer(d18:1/16:0) 536.5048 9.02 Cer(d18:1/16:1) 534.4891 7.47 Cer(d18:0/18:0) 566.5517 11.77 Cer(d18:1/18:0) 564.5361 11.41 Cer(d18:1/20:0) 592.5674 11.96 Cer(d18:1/20:1) 590.5517 11.61 Cer(d18:0/22:0) 622.6143 12.37 Cer(d18:1/22:0) 620.5987 12.29 Cer(d40:2) 618.5830 11.97 Cer(d18:2/22:0) 618.5830 12.02 Cer(d18:0/23:0) 636.6300 12.52 Cer(d18:1/23:0) 634.6143 12.41 Cer(d18:1/23:1) 632.5987 12.11 Cer(d18:2/23:0) 632.5987 12.16 Cer(d18:0/24:0) 650.6456 12.69 Cer(d18:0/24:1) 648.6300 12.36 Cer(d18:1/24:0) 648.6300 12.56 Cer(d18:1/24:1) 646.6143 12.26 Cer(d18:2/24:0) 646.6143 12.31 Cer(d18:0/25:0) 664.6613 12.86 Cer(d18:1/25:0) 662.6456 12.66 Cer(d18:1/25:1) 660.6300 12.34 Cer(d19:1/24:0) 662.6456 12.72 Cer(d20:0/24:0) 678.6769 13.04 Cer(d20:1/24:0) 676.6613 12.89 Cer(d44:1) 676.6613 12.82 Cer(d18:1/26:1) 674.6456 12.50 Cer(d22:0/24:0) 706.7082 13.41 PI(15:0/18:1)(d7)) 828.5625 6.37 METABOLITES_END #END