2026-10-12T18:12:01Z https://www.scidb.cn/oai

10.57760/sciencedb.40179 2026-07-02T16:14:28Z

2026-07-02 UHPLC‑Q‑Exactive‑Orbitrap‑MS/MS based chemical profiling of YH0618: raw data, processed peak list and compound identification doi:10.57760/sciencedb.40179 en This dataset presents the chemical composition of YH0618, a [traditional Chinese medicine formula / natural product extract], characterized by ultrahigh-performance liquid chromatography coupled with tandem mass spectrometry (UHPLC‑MS/MS). The data include a comprehensive annotated compound table listing retention times, observed m/z, adduct types, molecular formulas, mass errors, MS/MS fragments, and relative abundances for each identified or putatively annotated constituent, alongside raw spectral files (e.g., .mzML or .raw) and instrument parameters. The dataset enables reuse for natural product dereplication, pharmacological prioritization of bioactive compounds, quality control method development, and computational MS/MS prediction modeling. No human or animal subjects were involved, and the data are released under a CC‑BY 4.0 license to maximize discoverability and reuse, with no ethical or legal restrictions beyond proper attribution. Traditional Chinese medicine; Medicinal plants; active constituents 温淑怡 陈明霞 张昱淇 赖伟恩 陈建萍 游 EMBARGO https://creativecommons.org/licenses/by-nc-nd/4.0/ dataset Science Data Bank