The exact format for reporting mass spectrometry data will depend on the specific journal or report requirements. For journals, author guidelines should be consulted to ensure the requirements are met. These requirements are likely to include the order in which data is presented (eg highest to lowest mass, or by abundancy) and how the data is formatted in the listing.

The mass spectrometry data listing typically consists of two sections:

• Low resolution reporting of the observed peaks and fragments (where relevant)

• High resolution reporting for a peak which compares the reported and calculated masses

Examples

The example below shows an ESI data listing for ##. In this case protonated, sodiated and potassiated molecular ion adducts were observed, and all three are reported for the low resolution mass spectrometry data reporting. One of these ions is then shown for the high resolution mass spectrometry data reporting.

• MS (ESI) m/z: ### ([M+H]⁺), ([M+Na]⁺), ([M+K]⁺). HRMS (ESI): calcd. for C₁₂₃₄₅₆₇₈₉₀HNO, ###.####. Found: [CHNO]⁺, ###.#### (#.# ppm error)].

This example shows an EI mass spectrometry data listing for ##. For each peak, the mass, identity (where known) and the peak intensity are reported. Fragments are shown reported in a number of ways: the molecular ion peak with the loss of a group (minus sign followed by the lost fragment); as a described ion; and as a fragment where this has not been identified, but is still indicative in the reporting.

• MS (EI) m/z: ### ([M]⁺, ##%), ([–CH₂CH₃]⁺, ##%), ([M – CH₂CH₃]⁺, ##%), ### ([CHO]⁺, ##%), ### (##%). HRMS (EI): calcd. for CHNO, ###.####. Found: [CHNO]⁺, ###.#### (#.# ppm error)].

For compounds with significant isotopes, multiple isotope peaks might be included in the datalistings, showing the isotopes giving rise to observed peaks. Below is an example of an ESI mass spectrum for a compound containing two bromine atoms.

• MS (ESI) m/z: ### ([CHO⁸¹Br⁸¹Br+H]⁺), ### ([CHO⁷⁹Br⁸¹Br+H]⁺), ### ([CHO⁷⁹Br⁷⁹Br+H]⁺). HRMS (ESI): calcd. for CHO⁷⁹Br⁸¹Br, ###.####. Found: [CHO⁷⁹Br⁸¹Br]⁺, ###.#### (#.# ppm error)].

Further examples

Further examples of presenting and reporting of mass spectrometry data can be found in the example compounds pages: