Mass Spectrometry and DFT Data on Phenylalanine Derivative Fragmentation Pathways

A 14.7 MB dataset by Mingyu Zheng, last updated on 2026-06-02, containing results from mass spectrometry experiments and density functional theory calculations. The data investigates the hydroxyl transfer versus cyclization reaction pathways for protonated phenylalanine derivatives in the gas phase, leading to the elimination of CH2CO. The work includes accurate mass measurements, isotope experiments, and multi-stage mass spectrometry to clarify dissociation mechanisms.

Use Cases

• Validate theoretical reaction pathways based on experimental mass spectrometry data.
• Compare the thermodynamic favorability of different fragmentation routes based on DFT calculations.
• Analyze the impact of different substituents on reaction mechanisms as mentioned in the description.

Strengths

• Dataset is 14.7 MB in size, indicating a focused scope.
• Includes results from multiple experimental techniques: accurate mass measurements, isotope experiments, and multi-stage mass spectrometry.
• Mechanistic conclusions are supported by density functional theory (DFT) calculations.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Mingyu Zheng

Collection Method

Collisional activation mass spectrometry experiments and density functional theory calculations.

Freshness

Last updated 2026-06-02 09:57:53; freshness should be verified.