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. 2026 Jan 28;27:41. doi: 10.1186/s12859-025-06348-1

Table 1.

Isotopic Mass Verification using Intensity Ratio Matching for N-Sulfo-D-glucosamine (C6H13NO8S)

 Formula1 m/z Intensity2 MS Ratio3 Abundance Error Rate4 Verified5  
Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic 259.028 6984797 0.0081 0.0079 0.02 Yes
Inline graphic Inline graphic Inline graphic Inline graphic Inline graphicS 259.032 40719460 0.0473 0.0649 0.27 Yes
Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic 260.025 25647532 0.0298 0.0447 0.33 No
Inline graphic Inline graphic Inline graphic Inline graphic Inline graphicS 260.033 12089784 0.0140 0.0164 0.14 Yes
Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic 262.025 33301546 0.0387 0.00001 3643.68 No

1Isotopic formulas show the specific isotope composition for each molecular variant

2Mass analysis was performed with -p and -vp settings of 0.5 ppm

3MS Isotopic Ratio = Isotopic Mass Intensity / Monoisotopic Mass Intensity (861392640)

4Error Rate = |Molecular Abundance – MS Isotopic Ratio| / Molecular Abundance

5Ratio verification based on error rate threshold of 0.3; entries with error rates Inline graphic 0.3 are marked as No

Monoisotopic mass: 258.029