An in-silico generated library of DMED derivatized FAHFA lipids (Data Supplement)

Data supplement for publication "An in-silico generated library of DMED derivatized FAHFA lipids (Data Supplement)" (2020)<br> Jun Ding(1,2), Tobias Kind(1), Quan-Fei Zhu(2), Yu Wang(2), Jing-Wen Yan(2), Oliver Fiehn(1), Yu-Qi Feng(2,3)<br> (1) West Coast Metabolomics Center, UC Davis Genome Center, University of California, Davis, 451 Health Sciences Drive, Davis, California 95616, United States<br> (2) Department of Chemistry, Wuhan University, Wuhan, 430072, PR China<br> (3) Frontier Science Center for Immunology and Metabolism, Wuhan University, Wuhan, 430072, PR China <br> Content:<br> 1) arabidopsis-chromatograms: UPLC-MSMS of DMED derivatized FAHFAs<br> 2) decoy: Decoy search of DMED library against NIST17 library<br> 3) developement: XLS template sheet for development (can be used to adjust or create new library)<br> 4) MSP-spectra: spectra in NIST MSP format (use with MS-Dial or NIST MS Search)<br> 5) NIST-Format: NIST17 compatible DMED-FAHFA library (use with NIST MS Search)<br> 6) Orbitrap-reference-spectra: DMED-FAHFA authentic reference spectra in Thermo RAW format (CID)<br> 7) MSP-reference-standards: DMED-FAHFA authentic in NIST MSP format (for searching NIST MS-Search)<br> 8) structures: Compound mol files and SMILES files Version 1.0<br> January 13 2020