Adduct MZ

Calculate adduct ion m/z from neutral mass, injected mass shift, and charge.

Description

Adduct m/z converts a neutral mass after applying a supplied mass shift.

Adduct m/z converts a neutral mass after applying a supplied mass shift. Division uses charge magnitude rather than signed charge.^[1]

Calculate adduct ion m/z from neutral mass, injected mass shift, and charge.

When to use Adduct MZ

Use this tool to calculate adduct ion m/z from neutral mass, injected mass shift, and charge.

Prepare the measured profile, formula counts, upstream model outputs or caller-defined reference criteria requested. Keep paired entries aligned and units, sample basis and preprocessing consistent.

How to use Adduct MZ and understand its results

Prepare the measured profile, formula counts, upstream model outputs or caller-defined reference criteria requested. Keep paired entries aligned and units, sample basis and preprocessing consistent.
Enter neutralMassDa, adductMassShiftDa, chargeMagnitude using the field table and calculation rules, then run the tool.
Read ionMz. The explanation below defines the units, signs, ordering and any flags or placeholder values.
If the tool reports an input issue, correct the values and run it again. Apply the stated assumptions when interpreting a successfully returned result.

Input field	Meaning	Value type; see rules below	Requirement
neutralMassDa	Neutral mass da	number	Required
adductMassShiftDa	Adduct mass shift da	number	Required
chargeMagnitude	Charge magnitude	number	Required

Enter positive neutral mass, finite signed shift and positive safe integer charge magnitude. Return m/z.

mz=(neutralMass+adductMassShift)/chargeMagnitude

Units, indexing, boundary conditions and exceptional cases are defined in the calculation rules above.

Output field	Meaning	Value type
ionMz	Ion mz	number

json

{
  "input": {
    "neutralMassDa": 100,
    "adductMassShiftDa": 1,
    "chargeMagnitude": 1
  },
  "output": {
    "ionMz": 101
  }
}

Limitations and assumptions

The shift must include the intended adduct and electron convention. No adduct catalog is used, and an extreme negative shift can produce an unphysical result.

Numeric inputs must be finite. Follow the calculation-specific rules for overflow, underflow and exceptional cases. Missing required fields, extra fields, wrong value types and violations of the calculation rules are input errors.

Alternative or Complementary methods

Use Monoisotopic Formula Mass: Sum neutral monoisotopic mass from C/H/N/O/S/P atomic compositions. For a complementary task, use Mass Accuracy PPM: Calculate signed mass error in ppm relative to theoretical m/z.

References

Adduct MZ — tool.io

Similar or alternative tools

Monoisotopic Formula Mass
Sum neutral monoisotopic mass from C/H/N/O/S/P atomic compositions.
Mass Accuracy PPM
Calculate signed mass error in ppm relative to theoretical m/z.