MetaboLights

application/xml

ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/m_MTBLS14238_LC-MS_negative_hilic_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/m_MTBLS14238_LC-MS_positive_hilic_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/s_MTBLS14238.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/i_Investigation.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/a_MTBLS14238_LC-MS_negative_hilic.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/a_MTBLS14238_LC-MS_positive_hilic.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/54R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC08.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/38R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/47R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/76R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/52R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/69R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/43L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/56R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/50L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/63R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/78R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/67R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/54L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/61L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC07.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/86R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/85R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/83L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/66L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/65L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/46L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/71R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/70R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/60L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/84L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC07.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/69L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/42L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/82L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/81L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/85L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC06.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/73R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/86L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/63L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/67L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/59R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC03.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/55R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/57R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/24L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/68R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC06.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/59R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC02.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/24L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/57R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/62R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/57L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/55R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/60L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC09.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/68R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/53L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/53L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/56L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC05.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/54L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/58L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/60R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/50L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC01.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/63R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC08.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/60R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/57L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/62R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/58L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/52R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/56R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/67R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/78R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC04.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/69R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/56L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/54R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC04.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/47R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/76R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/63L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/38L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/83R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/44L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/81L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/82L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC03.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/67L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/61L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/43L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/86L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/85L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/75R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/33R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/66L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/65L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/69L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/38R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/71R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/84L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/37R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/70R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/83L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC09.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/48R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/37R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/40R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/40R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/44R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/77R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/33R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/46L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/44L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/42L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/73R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/48R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/77R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/84R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/75R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/75L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/78L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/76L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/74.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/81R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/74.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/79L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/80R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC02.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/86R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/81R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/80R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/85R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/83R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/76L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/84R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/QC05.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/79L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/78L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/38L.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/POS/44R.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/QC01.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238/FILES/DERIVED_FILES/NEG/75L.mzXMLprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14238Metabolite annotation was performed using the BiotreeDB (V3.0) in-house database, which contains over 20,000 metabolite standards with MS1, MS2, and retention time information. The identification pipeline was implemented in R. Metabolites were matched based on precursor m/z (mass tolerance 15 ppm), retention time (tolerance 0.2 min), and MS/MS fragmentation patterns. Annotation confidence levels followed the Metabolomics Standards Initiative (MSI): Level 1 (authentic standard matching), Level 2 (public library matching), Level 3 (putative annotation), and Level 4 (unknown). The majority of reported metabolites were annotated at MSI Level 2 or higher.MetaboLightsPublicLiquid Chromatography MS - positive - hilicLiquid Chromatography MS - negative - hilicChromatographic separation was performed on a Vanquish UHPLC system (Thermo Fisher Scientific) equipped with a Waters ACQUITY UPLC BEH Amide column (2.1 mm × 50 mm, 1.7 μm particle size). The column temperature was maintained at 40°C. Mobile phase A consisted of 25 mmol/L ammonium acetate and 25 mmol/L ammonia hydroxide in water (pH = 9.75). Mobile phase B was acetonitrile. The flow rate was set to 0.3 mL/min (typical value for this column; exact flow rate as per standard protocol). The injection volume was 2 μL, and the autosampler temperature was kept at 4°C. The gradient program was as follows: 0–2 min, 95% B; 2–11 min, 95–65% B; 11–13 min, 65–40% B; 13–15 min, 40% B; 15–15.1 min, 40–95% B; 15.1–18 min, re-equilibration at 95% B. Total run time was 18 min.Non-targeted metabolomics analysis of synovial fluid from TMD patients.Wuhan universityYong Chengsynovial fluidmass spectrometry assayJoint cavity lavage fluid samples (62 experimental samples) were collected and stored at -80°C until processing. For metabolite extraction, 100 μL of each sample was mixed with 400 μL of extraction solution (methanol:acetonitrile = 1:1, v/v) containing deuterated internal standards. The mixture was vortexed for 30 s, sonicated for 10 min in an ice-water bath, and then incubated at -40°C for 1 h to precipitate proteins. After centrifugation at 12,000 rpm (13,800 × g) for 15 min at 4°C, 400 μL of supernatant was transferred to a new tube and dried under vacuum. The dried residue was reconstituted in 100 μL of reconstitution solution (methanol:acetonitrile:water = 2:2:1, v/v/v) containing internal standards, sonicated for 10 min, and centrifuged. The final supernatant was transferred to an autosampler vial for LC-MS analysis. A pooled quality control (QC) sample was prepared by mixing equal aliquots of all experimental sample supernatants. Solvent blanks were also prepared and analyzed throughout the run to monitor carryover.Homo sapienshttps://www.ebi.ac.uk/metabolights/MTBLS14238Yong Cheng. Wuhan university. wb003142@whu.edu.cn.Raw mass spectrometry data (.raw files) were converted to mzXML format using ProteoWizard (version 3.0). Peak detection, alignment, and integration were performed using an in-house R package based on XCMS. The resulting data matrix contained peak intensities (area) for all features across all samples. No further normalization was applied at this stage.Disease statuswb003142@whu.edu.cnDuring Arthrography, 1 mL of sterile saline was injected into the superior joint compartment. Patients performed repeated opening and closing movements to mix the saline with synovial fluid. The mixture was aspirated and re-injected 3–5 times before final collection. Samples were centrifuged at 3,000 rpm for 5 minutes at 4 °C. The supernatant was aliquoted, snap-frozen in liquid nitrogen for 15 minutes, and stored at −80°C.MetabolomicsThermo Scientific Vanquish UHPLC Systempooled quality control sampleMetabolomicsuntargeted analysisThermo Scientific Orbitrap Exploris 120synovial fluidHydrophobic and Hydrophilic InteractionsHomo sapiensArticular disc disorder of bilateral temporomandibular joints (disorder)ProteoWizard msaccessexperimental sampleThermo Scientific Vanquish UHPLC Systempooled quality control sampleMetabolomicsuntargeted analysisThermo Scientific Orbitrap Exploris 120synovial fluidHydrophobic and Hydrophilic InteractionsHomo sapiensArticular disc disorder of bilateral temporomandibular joints (disorder)ProteoWizard msaccessexperimental sampleMass spectrometry was performed using an Orbitrap Exploris 120 mass spectrometer (Thermo Fisher Scientific) equipped with a heated electrospray ion source (HESI). Data were acquired in both positive and negative ion modes in separate runs. For positive ion mode, the spray voltage was set to 3.8 kV; for negative ion mode, spray voltage was set to -3.4 kV. Sheath gas flow rate was 50 Arb, auxiliary gas flow rate was 15 Arb, and capillary temperature was 320°C. Full MS scans were acquired at a resolution of 60,000 (FWHM) over an m/z range of 100–1500. Data-dependent MS/MS scans were performed at a resolution of 15,000 with stepped normalized collision energy (SNCE) of 20/30/40. The acquisition software was Xcalibur (version 4.4, Thermo Fisher Scientific).16-Hydroxypalmitic acidAllantoinEmbelinMonomethyl glutaric acidPrunetin3,3-Dimethylglutaric acid3,4-Dihydroxy-phenylalanine4-Cresol sulfateTrifluoroacetic acid8-CHLOROTHEOPHYLLINE2-Ketocaproic acidThiolutinbeta-AlanineKetoleucineCaplaminSuccinatealpha-Ketoisovaleric acid(2-aminoethoxy)[3-[hexadec-1-en-1-yloxy]-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]phosphinic acidCarprofenGlycolatePentostatinCapric acid1-Methylxanthine1-Hydroxy-2-naphthoic acidMeglumineMesaconic acid4-Hydroxybenzaldehyde4-HydroxyprolineD-myo-Inositol-4-phosphateCholesteryl sulfateEthacrynic_acid4,6-Dinitro-o-cresol7-Hydroxy-3-oxo-cholest-4-en-26-oic acidGlycineGentisic acidPhosphateGlutaric acidMyristoleateN-Dodecanoyl-N-methylglycineastilbinGalactinolPseudouridineTerephthalic-Acid17-ODYACumatePyrogallolPFOH-perfluoroalkyl_alcoho2-Hydroxypalmitic acidUracil11-DehydrocorticosteroneIsovaleric acidGlyceraldehydeRibothymidine5-Hydroxytryptophol (5HTOL)5-Aminolevulinic acidCaprylic acidIotalamic acid4-Methylbenzoic-acid3-Methylxanthine3-MethyluridineAcetylglycineHEPTANOIC ACIDGlyceric acidAFMK5-(4-Hydroxyphenyl)-5-phenylhydantoin2-amino-3-({[3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acidPhthalic acid2-Arachidonoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine12-Methyltridecanoic acidPemetrexedXylose2-Imino-1-imidazolidineacetic acidOxalic acid2-amino-3-({hydroxy[2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acidMyristic acidHis-MetPyrophosphateRhamnose2-methylglutarateUridineMethylacetate2-amino-3-({hydroxy[2-(icosanoyloxy)-3-[octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid3-Hydroxybenzoic acidMethylgallateHomoserine4-Hydroxyphenylacetaldehydegamma-Linolenic acid3-Methylthiopropionic acid(6E)-8-Methyl-6-nonenoic acidMalonic acidHippuric acidalpha-Linolenic acidSerineProlineSaluaminerisedronateIsocitric acid3-Hydroxypropionic acid (beta-lactic acid)PlumbaginGly-AlaTetradecyl sulfate (sodium)5-ketocaproateN-LauroylglycineTRICARBALLYLIC ACIDGlycohyodeoxycholic acidGlycoursodeoxycholic acid2-Ethyl-2-hydroxybutyric acid2-Methylhippuric acidPyruvate2,4-Dihydroxybutanoic acidFumaric acidHeptadecanoic acidCitraconic acid2-Arachidonoyl-1-stearoyl-sn-glycero-3-phosphoethanolamineLumichromeGlutamine2-Amino-3-(1H-pyrazol-1-yl)propanoic acidBenzoic acidDihydroxyacetonePhenylacetic acidSucroseCaproic acid1,6-Anhydro-.beta.-D-glucosePipamperoneMethylsuccinic acidGlucose3-Hydroxyglutaric acidPalmitic acidDodecyl gallateO-AcetylserineAla-GlyMelibioseEthylmalonic acid1,2-Distearoyl-sn-glycero-3-phospho-L-serine2-Ketobutyric acidIsodeoxycholic acid12-Hydroxydodecanoic acidValproic acidValeric acidNitrofurazone2-Hydroxystearic acidIsobutyric_acidTheophyllineTrehalose(2E)-4-Hydroxybut-2-enoic acidCeftriaxoneOxacillinHydroxyacetoneN-(Dodecanoyl)sphing-4-enine-1-phosphatemyo-Inositol2,3-Dihydroxybenzoic acid (Pyrocatechuic acid)Pyroglutamic acidXylulose2,6-Dihydroxybenzoic acidSalicylic acidAlanineLevulinic acid.alpha.-Hydroxyisobutyric acid2,2-Dimethylsuccinic acid3-Methyl-2-oxovaleric acidDiacetylCitric acid6-Pentyl-2H-pyran-2-onecis-9-Palmitoleic acid5-Aminopentanoic acidPhloroglucinaldehyde2,4-Dihydroxybenzoic acid3-Carboxy-4-methyl-5-propyl-2-furanpropanoic_acidSyringic_acid2-Anilinopropanoic acidHydroxyisocaproic acidLactatecis-9,10-Epoxystearic acidTheobromine2-Hydroxyhexanoic acidGlycocholic acidUrsodeoxycholic acidIsocaproic acidItaconic acidPerfluoropropanoic acid3-Hydroxypyruvic acidMaleic acidMalic acid(2-aminoethoxy)[2-[docosa-4.7.10.13.16.19-hexaenoyloxy]-3-[hexadec-1-en-1-yloxy]propoxy]phosphinic acidStearic acidDocebenone1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol)7-Methylxanthine(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acidAndrosterone sulfate3-Amino-4-methylpentanoic acidIndoxyl sulfate1,2-Di(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamineGlyco-gamma-muricholic acid2-Hydroxy-2-methylbutyric acidDL-Isocitric acid lactonePyruvaldehyde12-Hydroxystearic acidGenisteinParabanic acidDodecanoic acid4-Hydroxyphenylpyruvic acid4-Aminobutyric acid (GABA)10-Hydroxydecanoic acidRiboseLorazepam glucuronideGallatecis-Aconitic acid2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamineTartaric acidPelargonic acidPiscidic_AcidDeoxycholic acidHyodeoxycholic acid2,4-Pyrimidinediamine, 5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-SarcosineGlycodeoxycholic acidGalactoseN-Acetylalanine1,7-DimethylxanthinefalseNon-targeted metabolomics analysis of synovial fluid from TMD patientsThis study performed non-targeted metabolomics detection on 62 human joint cavity lavage fluid samples using UHPLC-QE-MS. Metabolites were extracted with methanol:acetonitrile (1:1), separated on a Waters ACQUITY UPLC BEH Amide column, and detected by Orbitrap Exploris 120 mass spectrometer in both positive and negative ion modes. Data were processed using XCMS-based in-house R package and annotated against Biotree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