. 2020 Jan 16;10(1):40. doi: 10.3390/metabo10010040

Table 1.

Fatty acids used in the chromatographic method and mass spectral data.

Compound	Theoretical Mass [M − H]⁻	Measured Mass [M − H]⁻	Elemental Composition	MS Rank ^a	RDB ^b
10-HDA	185.1183	185.1181 MS/MS 139.1122	C₁₀H₁₇O₃⁻ C₉H₁₅O⁻	1/1 1/1	2 2
10-Hydroxydecanoic acid	187.1340	187.1335 MS/MS 141.1286	C₁₀H₁₉O₃⁻ C₉H₁₇O⁻	1/1 1/1	1 1
3-Hydroxydecanoic acid	187.1340	187.1341 MS/MS 59.0155	C₁₀H₁₉O₃⁻ C₂H₃O₂⁻	1/1 1/1	1 1
Decanedioic acid	201.1132	201.1125 MS/MS 139.1133 183.1030	C₁₀H₁₇O₄⁻ C₉H₁₅O⁻ C₁₀H₁₅O₃⁻	1/1 1/1 1/1	2 2 3
2-Dodecenedioic acid	227.1289	227.1284 MS/MS 183.1398	C₁₂H₁₉O₄⁻ C₁₁H₁₉O₂⁻	1/1 1/1	3 2
Decanoic acid	171.1391	171.1388 MS/MS -	C₁₀H₁₉O₂⁻ -	1/1 -	1 -
Dodecanoic acid	199.1704	199.1703 MS/MS -	C₁₂H₂₃O₂⁻ -	1/1 -	1 -

^a MS Rank: The rank order based on the MS data. This uses a combination of mass accuracy and match to the theoretical isotope pattern. (1st of 1 hit), ^b RDB: The double bond equivalent that is a formal calculation of the sum of the number of rings and double bonds present in the formula.