Compound List Label Type Precursor Charge Precursor m/z Product m/z Product Charge Explicit Collision Energy
L-Arginine light 1 175.125 70.125 1 22.65
L-Arginine light 1 175.125 116.054 1 14.06
L-Arginine heavy 1 185.112 75.125 1 23.24
L-Arginine heavy 1 185.112 122.042 1 14.77
L-Histidine light 1 156 83 1 24
L-Histidine light 1 156 110 1 14
L-Histidine heavy 1 165.025 89.042 1 25.22
L-Histidine heavy 1 165.025 118.113 1 14.52
PCA light 1 130 84.256 1 5
PCA light 1 130 56 1 5
PCA heavy 1 135.088 89.042 1 5.2
PCA heavy 1 135.088 73.018 1 5.2
Cis-UCA light 1 139.05 121.071 1 5.3
Cis-UCA light 1 139.05 93.071 1 5.3
Cis-UCA heavy 1 142.05 124.071 1 5.4
Cis-UCA heavy 1 142.05 95.042 1 5.4
Trans-UCA light 1 139.05 121.071 1 5.3
Trans-UCA light 1 139.05 93.071 1 5.3
Trans-UCA heavy 1 142.05 124.071 1 5.4
Trans-UCA heavy 1 142.05 95.042 1 5.4
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - positive - reverse-phase"],"chromatography_protocol":["Mobile phase A was 0.1% formic acid in water, while mobile phase B was 0.1% formic acid in acetonitrile. Chromatographic gradient was as follows: 0%B at 0 min, 100%B at 2.0 min, 100%B at 3.9 min, 0%B at 4.0 min, 0%B at 6.0 min at 0.4 mL/min. Samples were introduced at 1 μLdescription
"],"publication":["Early-life skin molecular signatures are predictive of atopic dermatitis risk in an Asian preconception birth cohort."],"submitter_affiliation":["ASTAR Skin Research Labs"],"submitter_name":["Stephen Wearne"],"organism_part":["Skin Swab"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["Skin tapes from Ac fossa were processed by adding 1 ml of extraction buffer per tube, consisting of water, 0.1% formic acid, 0.1mg/ml heavy isotope labelled standards for arginine, histidine, pyroglutamic acid (PCA), cis-urocanic acid (cis-UCA). The tubes were sonicated in a water bath (Elma) for 15 minutes at 4°C.
"],"organism":["Homo sapiens"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14496"],"author":["Elizabeth Tham. National University of Singapore. Yong Loo Lin School of Medicine, National University of Singapore, Department of Paediatrics, 1E Kent Ridge Road, NUHS Tower Block Level 12, Singapore, 119228. elizabeth_tham@nus.edu.sg.","Stephen Wearne. Agency for Science, Technology and Research. 8A Biomedical Grove, Level 6, Immunos, Biopolis, 138648. stephen_wearne@a-star.edu.sg."],"data_transformation_protocol":["All data files were analysed via the software Skyline. A standard curve was generated by serial dilution of unlabeled standards (5.0–0.5mg/ml) plotted against the light:heavy isotope peak area ratio (arginine, histidine, PCA, cis-UCA). As no heavy isotope labelled standard was available for trans-UCA, the cis-UCA heavy isotope labelled standard was used as a proxy. The amount of each metabolite present was then determined from the standard curves. Output values for arginine, histidine, PCA, cis-UCA and trans-UCA from each sample were then normalized against their respective sample’s Micro BCA derived protein concentrations.
"],"study_factor":["Sample"],"submitter_email":["stephen_wearne@a-star.edu.sg"],"sample_collection_protocol":["Skin tape strips were obtained from non-lesional skin at antecubital fossae (Ac), volar forearms (Vf) and cheeks (Ch) in all subjects as well as from lesional skin site in AD subjects. Briefly, 22mm D-Squame® standard sampling discs (CuDerm Corp, Dallas, TX, USA) were applied to the subjects’ skin and removed repeatedly for at least 2 minutes and until the adhesive tape discs were fully saturated with skin surface material.
"],"omics_type":["Metabolomics"],"study_design":["Thermo Scientific Vanquish UHPLC System","Metabolomics","Skyline","Skin Swab","targeted analysis","Atopic dermatitis","Homo sapiens","targeted metabolite profiling","TSQ Quantis","experimental sample"],"curator_keywords":["Thermo Scientific Vanquish UHPLC System","Metabolomics","Skyline","Skin Swab","targeted analysis","Atopic dermatitis","Homo sapiens","targeted metabolite profiling","TSQ Quantis","experimental sample"],"mass_spectrometry_protocol":["Samples were acquired on the TSQ Quantis triple quadrupole MS machine (Thermo Scientific) in positive mode.
"],"additional_accession":[]},"is_claimable":false,"name":"Early-life skin molecular signatures are predictive of atopic dermatitis risk in an Asian preconception birth cohort","description":"Rationale: Early identification of infants at risk for atopic dermatitis (AD) is critical for timely prevention, yet robust preclinical biomarkers remain elusive. We characterized the longitudinal evolution of the skin microbiome, metabolome, and proteome to identify molecular signatures predictive of AD onset by 18 months. Methods: We analyzed 119 infants (60 AD, 59 controls) from the prospective Singapore Preconception Study of Long-Term Maternal and Child Outcomes (S-PRESTO) cohort. Skin tape strips collected at week 1, and months 3, 6, and 18 underwent shotgun metagenomic sequencing and targeted quantification of antimicrobial peptides (AMPs) and natural moisturizing factors (NMFs).","dates":{"publication":"2026-10-05","submission":"2026-05-15"},"accession":"MTBLS14496","cross_references":{}}