Fragmentation spectra were exported as .mgf files and imported into Sirius 6.4. for library matching against internal libraries and in silico annotation. Specific features were confirmed using chemical reference standards contained in an in-house reference database.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse phase","Liquid Chromatography MS - positive - reverse phase"],"chromatography_protocol":["Chromatographic separation has been performed using a Sciex ExionLC AD UHPLC with a Phenomenex Kinetex C18 column (100 mm x 2.1 mm, 1.7 µm particle size). Eluent A consisted of 100% H2O + 0.1% formic acid and eluent B consisted of 100% ACN + 0.1% formic acid. The following gradient was used: 95/5 at 0.0 min, 95/5 at 1.50 min, 0.1/99.9 at 10.0 min, 0.1/99.0 at 12.0 min, 95/5 at 12.1 min. The column was re-equilibrated for 2.9 minutes. Flow rate was set to 0.500 mL/min and column temperature was maintained at 40°C.
"],"publication":["Nontargeted Metabolomics Using the Sciex ZenoTOF 7600. 10.1007/978-1-0716-4534-5_1. PMID:40498178"],"submitter_affiliation":["Helmholtz Zentrum MÃÂünchen"],"submitter_name":["Michael Witting"],"organism_part":["blood plasma","Solvent","feces","retention index"],"technology_type":["mass spectrometry"],"disease":[""],"extraction_protocol":["Faecal samples were homogenized with pre-cooled water at 12.5 μl/mg sample using a pre-cooled 2 ml homogenization tubes (Precellys Ceramic Kit 1.4 mm, 50 × 2,0 ml tubes, Peqlab). Samples were homogenized in a Precellys 24 homogenizer (PEQLAB Biotechnology GmbH, Germany), equipped with a cooling unit 3 times for 20 s at 6500 rpm, with 15 s intervals between homogenization steps.
Four aliquots of 100μl faecal samples were pipetted to a 96-deepwell plate. The remaining fecal samples were pooled together and 4 aliquots of 100 μl pooled faecal samples (CMTRX) were pipetted to the 96-deepwell plate. Three plasma matrix samples (MTRX) of 100 μl each of the three tubes and 100μl of water samples (PRCS) were also pipetted into the 96-deepwell plate.
All further pipetting steps were performed in a Hamilton Microlab Star Liquid Handling System (Hamilton, Gräfelfing, Germany). To each sample 500 µL of methanol were added for extraction, followed by vortexing and centrifugation at 2650 rpm for 5 minutes. After centrifugation the supernatant was split into 50 µL aliquots and dried for 30 minutes under a gentle stream of nitrogen using a TurboVap 96 (Biotage, Uppsala, Sweden). Dried samples were stored at -80°C until analysis. Before analysis, samples were reconstituted with 40 µL of 80% H2O / 20% ACN.
"],"organism":["Homo sapiens","Solvent","retention index"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS8356"],"author":["Michael Witting. Metabolomics and Proteomics Core, Helmholtz Munich. michael.witting@helmholtz-muenchen.de."],"data_transformation_protocol":["Data analysis was performed in mzmine 4.7.27 and included conversion to .mzML files, m/z recalibration, peak picking, alignment and feature grouping.
"],"study_factor":["Sample type"],"submitter_email":["michael.witting@helmholtz-muenchen.de"],"sample_collection_protocol":["Human faecal samples purchased from BioIvt (Burgess Hill, United Kingdom).
"],"omics_type":["Metabolomics"],"study_design":["untargeted metabolites","metabolite identification","feces"],"curator_keywords":["untargeted metabolites","metabolite identification","feces"],"mass_spectrometry_protocol":["Mass spectrometric analysis was performed using a Sciex ZenoTOF 7600 in positive and negative ionization mode. Exact conditions can be found in Artati et al. (PMID: 40498178). Briefly source parameters were: Ion source gas 1: 45 psi, Ion source gas 2: 45 psi, Curtain gas: 40 psi, CAD gas 7, temperature 500°C. The spray voltage was set to 5500 V and -4500 V in positive and negative mode respectively. Mass range was set to m/z 70 to 1500 and data dependent acquisition with 12 precursor ions was used.
"],"pubmed_abstract":["Nontargeted metabolomics aims to capture as many metabolites as possible present in a biological system under a certain condition. Despite several analytical techniques commonly applied for nontargeted metabolomics, liquid chromatography coupled to high-resolution tandem mass spectrometry (LC-HRMS/MS) is one of the most employed techniques. To cover broad metabolic classes, different chromatographic separation techniques are implemented, i.e., reversed-phase (RP) and hydrophilic interaction liquid chromatography (HILIC) techniques. Each method offers a complementary polarity range. While RP covers semi- to nonpolar metabolites, such as fatty acids, acylcarnitines, steroids, bile acids, etc., HILIC allows the analysis of polar metabolites, such as amino acids, amines, and organic acids.Nontargeted metabolomics platforms at Helmholtz Munich have been validated for various biological matrices, including biological liquids (plasma, serum, urine), tissues (liver, heart), and cell samples of human and rodent. Analysis is based on the Sciex ZenoTOF 7600 and three chromatographic separation methods, which can be used individually or in combination."],"pubmed_title":["Nontargeted Metabolomics Using the Sciex ZenoTOF 7600."],"pubmed_authors":["Artati Anna A, Couacault Pauline P, Witting Michael M"],"additional_accession":[]},"is_claimable":false,"name":"RP-based analysis of human faecal samples using the ZenoTOF 7600","description":"This study contains replicated measurements of a reference human fecal sample from BioIVT. It serves as test and training data for metabolite annotation.
","dates":{"publication":"2025-08-07","submission":"2025-08-07"},"accession":"MTBLS8356","cross_references":{"pubmed":["40498178"]}}