Exploration of Foods and Foodomics

Table 2. Compounds identified in the Hass avocado lipidome by derivatization.

Compound number	Compound	Common name	Formula	SI	m/z	RT (min)	Odor (Flavornet)	Exp KI	Theo KI	% Error KI	Functional group
1	Octanal	Octanal	C₈H₁₆O	94	41	3.160	fat, soap, lemon, green	704.1	982	28.3032693	Aldehyde
2	(E)-2-Octenal	(E)-2-Octenal	C₈H₁₄O	99	41	3.840	green leaf, walnut	730.4	1,034	29.3648448	Aldehyde
3	n-Nonanal	Nonanal	C₉H₁₈O	100	41	4.470	fat, citrus, green	754.7	1,081	30.1814174	Aldehyde
4	2-Nonenal, (E)-	(E)-2-Nonenal	C₉H₁₆O	98	41	5.415	cucumber, fat, green	791.3	1,133.3	30.1777166	Aldehyde
5	Decanal	Decanal	C₁₀H₂₀O	100	41	6.210	soap, orange peel, tallow	818.2	1,183	30.8383924	Aldehyde
6	2-Decenal, (Z)-	(Z)-2-Decenal	C₁₀H₁₈O	100	41	7.400	tallow, orange	856.1	1,227	30.2249103	Aldehyde
7	2,4-Undecadien-1-ol	(2E,4E)-undeca-2,4-dien-1-ol	C₁₁H₂₀O	100	41	8.072	-	877.6	1,373	36.0833389	Alcohol
8	2,4-Decadienal, (E,E)-	(2E,4E)-Decadienal	C₁₀H₁₆O	100	81	8.595	seaweed	894.3	1,288	30.5700021	Aldehyde
9	Eugenol	Eugenol	C₁₀H₁₂O₂	100	164	9.364	clove, honey	914.1	1,337	31.6337114	Alcohol
10	2-Undecenal, (E)-	(2E)-Undecenal	C₁₁H₂₀O	100	41	9.485	soap, fat, green	916.9	1,350	32.0781402	Aldehyde
11	Tridecane	Tridecane	C₁₃H₂₈	99	57	10.106	alkane	931.8	1,300	28.3256839	Alkane
12	Isoeugenol, (Z)-	(Z)-Isoeugenol	C₁₀H₁₂O₂	99	164	11.446	flower	963.7	1,379	30.1126166	Alcohol
13	Nonadecane	Nonadecane	C₁₉H₄₀	100	57	12.235	alkane	982.6	1,900	48.2853913	Alkane
14	Butylated Hydroxytoluene	2,6-Di-t-butyl-4-methylphenol	C₁₅H₂₄O	96	205	12.380	-	986.0	1,503.9	34.434591	Alcohol
15	2-n-Octylfuran	2-Octylfuran	C₁₂H₂₀O	100	81	12.590	-	991.1	1,281	22.6346511	Ether
16	Hexadecanal	Palmitaldehyde	C₁₆H₃₂O	99	43	14.691	Cardboard	1,037.0	1,795	42.2306788	Aldehyde
17	Tetradecanal	Myristaldehyde	C₁₄H₂₈O	99	43	14.695	-	1,037.0	1,592	34.8589844	Aldehyde
18	1,E-11,Z-13-Octadecatriene	(11E,13Z)-1,11,13-Octadecatriene	C₁₈H₃₂	99	67	15.595	-	-	1,685	-	Alkene
19	1,6,11-Dodecatriene, (Z)-	(6Z)-1,6,11-Dodecatriene	C₁₂H₂₀	100	67	15.595	-	1,056.3	1,202	12.1200569	Alkene
20	7-Hexadecyne	7-Hexadecyne	C₁₆H₃₀	100	67	15.720	-	1,059.0	1,629	34.9911862	Alkyne
21	7-Tetradecyne	7-Tetradecyne	C₁₄H₂₆	100	67	15.730	-	1,059.2	1,416	25.1971957	Alkyne
22	9-Hexadecyn-1-ol	9-Hexadecyne-1-ol	C₁₆H₃₀O	100	55	15.855	-	1,061.9	1,872	43.2754077	Alcohol
23	Bicyclo[10.1.0]tridec-1-ene	Bicyclo[10.1.0]tridec-1-ene	C₁₃H₂₂	100	67	15.860	-	1,062.0	-	-	Alkene
24	1-Nonadecene	1-Nonadecene	C₁₉H₃₈	100	55	15.870	-	1,062.2	1,891	43.8283677	Alkene
25	1-Octadecyne	1-Octadecyne	C₁₈H₃₄	96	81	18.335	-	1,114.7	1,808	38.3442012	Alkyne
26	Myristic acid, TMS derivative	Trimethylsilyl myristate	C₁₇H₃₆O₂Si	98	117	18.560	-	1,119.5	1,842	39.2250986	Ester
27	9-Octadecenal, (Z)-	9Z-Octadecenal	C₁₈H₃₄O	97	41	19.074	-	1,130.3	2,007	43.6823748	Aldehyde
28	Tetradec-(7Z)-en-2-one	7Z-Tetradecen-2-one	C₁₄H₂₆O	99	43	19.705	-	1,143.6	-	-	Ketone
29	9,17-Octadecadienal, (Z)-	(z)-9,17-octadecadienal	C₁₈H₃₂O	96	67	19.960	-	1,148.9	2,297	49.9805238	Aldehyde
30	Tetradec-(11Z)-enal	11Z-Tetradecenal	C₁₄H₂₆O	99	41	20.076	-	1,151.4	-	-	Aldehyde
31	(E)-13-Docosenoic acid	E-Brassidic acid	C₂₂H₄₂O₂	99	41	20.084	-	1,151.6	2,572	55.2271425	Carboxylic acid
32	Palmitoleic acid methyl ester	Methyl Palmitoleate	C₁₇H₃₂O₂	99	55	20.195	-	1,153.9	1,885.8	38.8133405	Ester
33	Tridecanoic acid, methyl ester	Methyl Tridecanoate	C₁₄H₂₈O₂	98	74	20.557	-	1,161.5	1,606	27.6764764	Ester
34	Hexadecanoic acid, methyl ester	Methyl Palmitate	C₁₇H₃₄O₂	100	74	20.600	-	1,162.4	1,908	39.0764647	Ester
35	2-Tridecylfuran	2-tridecylfuran	C₁₇H₃₀O	100	81	21.078	-	1,172.5	-	-	Ether
36	Pentadecane	Pentadecane	C₁₅H₃₂	98	57	21.805	alkane	1,187.8	1,500	20.8140351	Alkane
37	Oleic Acid	Oleic Acid	C₁₈H₃₄O₂	99	55	23.097	fat	1,224.0	2,113	42.0741569	Ester
38	9,12-Octadecadienoic acid, methyl ester, (E, E)-	Methyl linolelaidate	C₁₉H₃₄O₂	99	67	23.463	-	1,236.3	2,078	40.5054718	Ester
39	9-Octadecenoic acid, methyl ester, (E)-	Methyl elaidate	C₁₉H₃₄O₂	98	55	23.465	-	1,236.4	2,084	40.6735299	Ester
40	9-Octadecenoic acid (Z)- methyl ester	Methyl oleate	C₁₉H₃₆O₂	99	55	23.566	-	1,239.8	2,082	40.4532032	Ester
41	2-Cyclopenten-1-one, 2-pentyl-	2-Pentyl-2-cyclopenten-1-one	C₁₀H₁₆O	93	97	24.048	-	1,256.0	1,259	0.23881922	Ketone
42	13-Octadecenoic acid, (E)-, TMS derivative	13-Octadecenoic acid, (E)-, TMS derivative	C₂₁H₄₂O₂Si	91	73	24.190	-	1,260.8	-	-	Ester
43	Delta-Dodecalactone	Delta-Dodecanolactone	C₁₂H₂₂O₂	96	99	24.316	-	1,265.0	1,670	24.2504889	Ester
44	1-Heptadec-1-ynyl-cyclopentanol	1-Heptadec-1-ynyl-cyclopentanol	C₂₂H₄₀O	98	41	24.705	-	1,278.1	2,419	47.1635189	Alcohol
45	Eicosane	Eicosane	C₂₀H₄₂	100	57	25.114	alkane	1,291.9	2,000	35.4057239	Alkane
46	Docosane	Docosane	C₂₂H₄₆	96	57	26.654	alkane	1,364.8	2,200	37.9641805	Alkane
47	Heneicosane	Heneicosane	C₂₁H₄₄	100	57	26.662	alkane	1,365.2	2,100	34.9910937	Alkane
48	Cyclopropanecarboxyllic acid, tridec-2-ynyl ester	Cyclopropanecarboxyllic acid, tridec-2-ynyl ester	C₁₇H₂₈O₂	99	69	28.202	-	1,452.6	1,898	23.46549	Ester
49	3-Methyl-1-dodecyn-3-ol	3-methyldodec-1-yn-3-ol	C₁₃H₂₄O	98	69	28.615	-	1,478.4	1,403	5.37687099	Alcohol
50	2-Methyltetracosane	2-Methyltetracosane	C₂₅H₅₂	92	57	29.010	-	1,503.6	2,463	38.9510206	Alkane
51	Undecane, 2,9-dimethyl-	2,9-Dimethylundecane	C₁₃H₂₈	97	57	29.165	-	1,514.9	1,233	22.8636732	Alkane
52	Heptadecane, 3-methyl-	3-Methylheptadecane	C₁₈H₃₈	96	43	30.585	-	1,620.2	1,774	8.66725395	Alkane
53	Nonadecane, 2-methyl-	2-Methylnonadecane	C₂₀H₄₂	98	43	31.750	-	1,715.7	1,964	12.6415212	Alkane
54	Octadecane	Octadecane	C₁₈H₃₈	100	57	32.240	alkane	1,758.5	1,800	2.30470645	Alkane
55	Tricosane, 2-methyl-	2-Methyltricosane	C₂₄H₅₀	98	43	33.030	-	1,829.2	2,363	22.5913387	Alkane
56	Hexatriacontane	Hexatriacontane	C₃₆H₇₄	99	57	33.165	-	1,841.7	3,600	48.8425926	Alkane
57	Octadecane, 2-methyl	2-methyloctadecane	C₁₉H₄₀	98	57	34.274	-	1,947.0	1,864	4.45068585	Alkane
58	Eicosane, 3-methyl-	3-Methyleicosane	C₂₁H₄₄	98	57	34.403	-	1,959.6	2,074	5.51553312	Alkane
59	Octacosane	Octacosane	C₂₈H₅₈	100	57	34.745	-	1,993.1	2,800	28.8165266	Alkane
60	Hexacosane	Hexacosane	C₂₆H₅₄	100	57	34.745	-	1,993.1	2,600	23.3408748	Alkane

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SI: smilarity index; m/z = mass-to-charge ratio; RT: retention time; Exp KI: experimental Kovats index; Theo KI: theoretical Kovats index.

Supplementary materials

The supplementary Table S1 for this article is available at: https://www.explorationpub.com/uploads/Article/file/1010100_sup_1.pdf.

Declarations

Acknowledgments

The authors express their gratitude to the Vice-Rectory of Research and Graduate Studies of the Universidad de Caldas for funding the project. To the Ministry of Science, Technology and Innovation for the support received through the call 907: “Convocatoria jóvenes investigadores e innovadores en el marco de la reactivación económica 2021” and to the Secretary of Agriculture of the Department of Caldas for providing the samples used during this research.

Author contributions

JPBA: Writing—original draft, Formal analysis, Visualization. APO: Methodology, Software. JETS and EAVN: Investigation, Supervision. JAFL: Investigation, Validation. GTO: Writing—review & editing, Funding acquisition. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflict of interest with respect to the content of this article. Likewise, they declare that there is no conflict of interest among the entities involved in the financing of this project.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

The author, Juan Pablo Betancourt Arango [chemquantum@outlook.com], will make the data of this research available to any researcher.

Funding

Ministry of Science, Technology and Innovation of Colombia and Vice-Rectory of Research and Graduate Studies of the Universidad de Caldas. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.

Copyright

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