Mass Spectrometry Simulator: Ion Trajectories & Mass Spectra

simulator intermediate ~10 min
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r = 28.7 mm — deflection radius for m/z = 100 ion

A singly charged ion of mass 100 Da, accelerated through 10 kV in a 0.5 T field, follows a circular path of radius 28.7 mm, separating it from neighboring masses for detection.

Formula

r = (1/B)√(2mV/q) (magnetic deflection radius)
v = √(2qV/m) (ion velocity after acceleration)
KE = qV = ½mv² (kinetic energy of accelerated ion)

Weighing Molecules

Mass spectrometry achieves what no balance can — measuring the mass of individual molecules and atoms with precision exceeding six decimal places. By converting molecules into charged ions and separating them in electric or magnetic fields, mass spectrometers produce spectra that encode molecular weight, elemental composition, and structural information. It is arguably the most versatile analytical technique in modern science.

Ion Optics and Separation

In a magnetic sector instrument, ions accelerated through a potential V enter a uniform magnetic field B perpendicular to their velocity. The Lorentz force bends their paths into circles whose radii depend on m/z. Lighter ions curve more tightly; heavier ions swing wider. This mass-dependent deflection separates ions for sequential detection. Time-of-flight instruments instead measure how long ions take to traverse a field-free drift tube — heavier ions arrive later.

Fragmentation as Fingerprint

When molecules are ionized by electron impact (70 eV), excess energy breaks chemical bonds in reproducible patterns. A molecule of mass 100 might fragment into ions at m/z 85, 71, 57, 43 — each fragment revealing a structural subunit. The simulation generates schematic fragmentation patterns showing how molecular ion peaks, base peaks, and fragment ions compose a characteristic mass spectrum.

From Proteomics to Forensics

Mass spectrometry identifies proteins in biological research (proteomics), detects drugs and metabolites in clinical testing, characterizes environmental pollutants, authenticates food products, and analyzes crime scene evidence. Coupled with chromatography (GC-MS, LC-MS), it separates complex mixtures before mass analysis, achieving detection limits below parts per trillion.

FAQ

What is mass spectrometry?

Mass spectrometry is an analytical technique that measures the mass-to-charge ratio (m/z) of ions. Molecules are ionized, accelerated, separated by mass, and detected. The resulting mass spectrum — a plot of intensity vs m/z — reveals molecular weight, structure, and isotopic composition with extraordinary sensitivity.

How does a magnetic sector mass spectrometer work?

Ions accelerated through voltage V enter a magnetic field B where they follow circular paths. The radius depends on m/z: r = (1/B)√(2mV/q). Lighter ions curve more tightly, heavier ions less. By scanning B or V, ions of different masses sequentially reach the detector.

What is fragmentation in mass spectrometry?

When molecules are ionized with excess energy, chemical bonds break, producing fragment ions. The fragmentation pattern is characteristic of molecular structure — like a fingerprint. Libraries of reference spectra (e.g., NIST) enable identification of unknown compounds by matching their fragmentation patterns.

What is mass resolution?

Resolution R = m/Δm indicates the ability to distinguish ions of similar mass. R = 1000 means masses 100.0 and 100.1 Da can be separated. Modern instruments achieve R > 100,000, enabling exact mass determination and molecular formula assignment.

Sources

Embed

<iframe src="https://homo-deus.com/lab/spectroscopy/mass-spectrometry/embed" width="100%" height="400" frameborder="0"></iframe>
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