. 2023 Jul 29;12(1):A0127. doi: 10.5702/massspectrometry.A0127

Table 3. Summary of 10 esters other than methyl ester (R₂≠CH₃): molecular properties and results of positive-ion APCDI mass spectra obtained by the Q-orbitrap MS.

Molecular properties					Results of positive-ion APCDI mass spectra: m/z, chemical formula, and relative intensities (%) of major ions
Analyte (M)	Molecular mass (nominal Da)	Formula	R₁	R₂	Protonated molecule, [M+H]⁺		NH₄⁺ adduct, [M+NH₄]⁺		[R₂–H] loss from protonated molecule, [R₁COOH+H]⁺		R₁-COOH loss from protonated molecule, R₂⁺
Propyl propanoate	116	C₆H₁₂O₂	C₂H₅	C₃H₇	117.0909	100	134.117	64.3	75.0441	29.8	N.D.^a
					C₆H₁₃O₂⁺		C₆H₁₆O₂N⁺		C₃H₇O₂⁺
Isopropyl propionate	116	C₆H₁₂O₂	C₂H₅	C₃H₇	117.0909	100	134.117	70.5	75.0441	60.3	N.D.^a
					C₆H₁₃O₂⁺		C₆H₁₆O₂N⁺		C₃H₇O₂⁺
Butyl propionate	130	C₇H₁₄O₂	C₂H₅	C₄H₉	131.1066	90	148.133	100	75.044	28.5	57.0698	<1
					C₇H₁₅O₂⁺		C₇H₁₈O₂N⁺		C₃H₇O₂⁺		C₄H₉⁺
Isobutyl propionate	130	C₇H₁₄O₂	C₂H₅	C₄H₉	131.1066	84.4	148.133	100	75.044	15.4	57.0698	17.5
					C₇H₁₅O₂⁺		C₇H₁₈O₂N⁺		C₃H₇O₂⁺		C₄H₉⁺
Hexyl acetate	144	C₈H₁₆O₂	CH₃	C₆H₁₃	145.1218	100	162.148	55.2	61.0282	17.1	85.1009	12.8
					C₈H₁₇O₂⁺		C₈H₂₀O₂N⁺		C₂H₅O₂⁺		C₆H₁₃⁺
Ethyl hexanoate	144	C₈H₁₆O₂	C₅H₁₁	C₂H₅	145.1218	100	162.148	33.1	117.091	14.1	N.D.^a
					C₈H₁₇O₂⁺		C₈H₂₀O₂N⁺		C₆H₁₃O₂⁺
Propyl hexanoate	158	C₉H₁₈O₂	C₅H₁₁	C₃H₇	159.1374	100	176.164	67.5	117.091	48.6	N.D.^a
					C₉H₁₉O₂⁺		C₉H₂₂O₂N⁺		C₆H₁₃O₂⁺
Butyl hexanoate	172	C₁₀H₂₀O₂	C₅H₁₁	C₄H₉	173.153	100	190.179	37.7	117.091	66.5	57.0698	<1
					C₁₀H₂₁O₂⁺		C₁₀H₂₄O₂N⁺		C₆H₁₃O₂⁺		C₄H₉⁺
Amyl hexanoate	186	C₁₁H₂₂O₂	C₅H₁₁	C₅H₁₁	187.1686	100	204.1951	61.3	117.0906	51.4	71.0853	<1
					C₁₁H₂₃O₂⁺		C₁₁H₂₆O₂N⁺		C₆H₁₃O₂⁺		C₅H₁₁⁺
Isoamyl hexanoate	186	C₁₁H₂₂O₂	C₅H₁₁	C₅H₁₁	187.1686	100	204.1951	67.6	117.0906	20.6	71.0853	13
					C₁₁H₂₃O₂⁺		C₁₁H₂₆O₂N⁺		C₆H₁₃O₂⁺		C₅H₁₁⁺

^aNot detected due to detection limit of m/z range.

APCDI, atmospheric pressure corona discharge ionization technique; MS, mass spectrometry.

Table 3. Summary of 10 esters other than methyl ester (R2≠CH3): molecular properties and results of positive-ion APCDI mass spectra obtained by the Q-orbitrap MS.

Table 3. Summary of 10 esters other than methyl ester (R₂≠CH₃): molecular properties and results of positive-ion APCDI mass spectra obtained by the Q-orbitrap MS.