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)
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)
(1) West Coast Metabolomics Center, UC Davis Genome Center, University of California, Davis, 451 Health Sciences Drive, Davis, California 95616, United States
(2) Department of Chemistry, Wuhan University, Wuhan, 430072, PR China
(3) Frontier Science Center for Immunology and Metabolism, Wuhan University, Wuhan, 430072, PR China

Content:
1) arabidopsis-chromatograms: UPLC-MSMS of DMED derivatized FAHFAs
2) decoy: Decoy search of DMED library against NIST17 library
3) developement: XLS template sheet for development (can be used to adjust or create new library)
4) MSP-spectra: spectra in NIST MSP format (use with MS-Dial or NIST MS Search)
5) NIST-Format: NIST17 compatible DMED-FAHFA library (use with NIST MS Search)
6) Orbitrap-reference-spectra: DMED-FAHFA authentic reference spectra in Thermo RAW format (CID)
7) MSP-reference-standards: DMED-FAHFA authentic in NIST MSP format (for searching NIST MS-Search)
8) structures: Compound mol files and SMILES files

Version 1.0
January 13 2020