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Isotope Pattern

https://xraytools.com/isotopes?formula=C32H26N2O2Ni

No diffraction data

The distribution of molecular masses that the natural isotopic composition of the elements produces — the M, M+1, M+2 series a mass spectrum shows — together with the monoisotopic and average mass.

You supply
A chemical formula, in the same grammar every other page here uses. Whole atoms only: a pattern describes one molecule, so a fractional stoichiometry is refused rather than rounded. Write a charge into the formula (SO4^2-, Na+) and every mass becomes m/z, electron mass included.
Reading it
This is an exact combinatorial result, not a simulated spectrum: no resolution, no peak shape, no adducts and no fragmentation. Which peak is tallest is not the monoisotopic one for tin or a polybrominated compound, and the chart says what its heights are measured against.

Worked examples: a nickel complex · dibromomethane · tin tetrachloride · a sulfate anion

See also: Absorption Coefficient Calculator · CHN Calculator

What each input changes
Show peaks above
The floor, as a percentage of the tallest peak, below which a peak is left out of the table. Between 0.001 and 100: above 100 nothing would be listed, and at 0 a large molecule lists thousands of combinations no spectrometer separates.

Input

Write the charge into the formula if you want m/z: SO4^2-, [Fe(CN)6]^3-, Na+.

% of the tallest

A height relative to the tallest peak, so it runs from 0.001 to 100 %. Lower it to see the weak peaks; raise it to see only the ones an instrument would pick out.

Results

formula: C32H26N2O2Ni
monoisotopic mass: 528.1348
average mass: 529.2556
base peak: 528.1348

Pattern

Isotope pattern, 7 peaks. The table below carries the same numbers.0255075100528.1348 Da, 528 nucleons: 100.00 % of the base peak, 47.524 % of the whole pattern528.1348 · 100.0 %529.1380 Da, 529 nucleons: 35.72 % of the base peak, 16.974 % of the whole pattern529.1380 · 35.7 %530.1318 Da, 530 nucleons: 45.12 % of the base peak, 21.443 % of the whole pattern530.1318 · 45.1 %531.1337 Da, 531 nucleons: 16.27 % of the base peak, 7.733 % of the whole pattern531.1337 · 16.3 %532.1310 Da, 532 nucleons: 8.56 % of the base peak, 4.069 % of the whole pattern532.1310 · 8.6 %533.1325 Da, 533 nucleons: 2.35 % of the base peak, 1.116 % of the whole pattern533.1325 · 2.3 %534.1291 Da, 534 nucleons: 1.76 % of the base peak, 0.836 % of the whole pattern534.1291 · 1.8 %528530532534mass / Darelative abundance / %
Every peak of the pattern above, and the isotopes that make it. CSV
massnucleonsrelative / %abundance / %made of
528.1348 528 100.00 47.524 monoisotopic 100.0 %
529.1380 529 35.72 16.974 13C 96.9 %, 15N 2.0 %, 2H 0.8 %, 17O 0.2 %
530.1318 530 45.12 21.443 60Ni 85.4 %, 2 13C 12.9 %, 18O 0.9 %, 13C + 15N 0.6 %, other combinations 0.3 %
531.1337 531 16.27 7.733 13C + 60Ni 81.9 %, 61Ni 10.3 %, 3 13C 3.9 %, 15N + 60Ni 1.7 %, other combinations 2.2 %
532.1310 532 8.56 4.069 62Ni 62.4 %, 2 13C + 60Ni 26.1 %, 13C + 61Ni 6.8 %, 18O + 60Ni 1.8 %, other combinations 2.9 %
533.1325 533 2.35 1.116 13C + 62Ni 78.7 %, 3 13C + 60Ni 10.3 %, 2 13C + 61Ni 4.1 %, 13C + 18O + 60Ni 2.3 %, other combinations 4.5 %
534.1291 534 1.76 0.836 64Ni 77.3 %, 2 13C + 62Ni 17.6 %, 18O + 62Ni 1.2 %, 4 13C + 60Ni 1.1 %, other combinations 2.7 %

These are the relative abundances that follow from the natural isotopic composition of the elements — an exact combinatorial result, not a simulated spectrum. There is no instrument here: no resolution, no peak shape, no adducts and no fragmentation. Combinations with the same number of nucleons are shown as one peak at their abundance-weighted mass, which is what an instrument of ordinary resolving power sees; at high resolution several of these would split. Abundances are relative to the tallest peak, which is not always the monoisotopic one. Point at a peak or at its row to mark both; click to keep it marked, and click it again or press Escape to let go.

The last column names the isotope substitutions each peak is made of, as percentages of that peak, counted from the composition in which every element takes its most abundant nuclide — the same composition the monoisotopic mass is defined from. Two substitutions with the same nucleon count are one peak here and two different molecules in a high-resolution spectrum. Where a peak has more combinations than the column lists, the rest are summed as other combinations, so the percentages always add up to 100.

Where this comes from