Exploration of Foods and Foodomics

Table 4. Signiﬁcant biomarkers for comparing classifiers between seven apple varieties

Compared items	m/z of discriminant features	Retention time (s)	Ion type	Elemental composition (hypothesis)	Tentatively identified compound name	Δppm	Score
GL/HH	335.078	1.22	[M-H-H₂O]^–	C₁₆H₁₈O₉	4-O-caffeoylquinic acid	–4.30	37.5/6.81
	549.1705	6.47	[M+FA-H]^–	C₁₈H₃₂O₁₆	Maltotriose	–0.64	39/15.8
	721.3654	5.00	[M+FA-H]^–	C₃₃H₅₆O₁₄	DGDG 18:3	0.60	39.4/0
	259.0246	0.94	[M-H]^–	C₆H₁₃O₉P	Inositol 4-phosphate	–1.49	39.3/0
GL/QP	371.0993	5.19	[M+FA-H]^–	C₁₅H₁₈O₈	Melilotoside	4.05	37.6/0
	329.1236	3.14	[M+FA-H]^–	C₁₄H₂₀O₆	Phenylethyl 2-glucoside	–3.08	36.8/0
	353.0888	6.08	[M-H]^–	C₁₆H₁₈O₉	Chlorogenic acid	4.43	37.1/0
	441.1979	3.90	[M+CHO₂]^–	C₁₇H₃₂O₁₀	Hexyl 6-O-pentopyranosylhexopyranoside	–1.43	36.6/0
	285.0413	6.33	[M-H]^–	C₁₅H₁₀O₆	Kaempferol	–0.71	37.7/0
	487.3437	8.26	[M-H]^–	C₃₀H₄₈O₅	Triterpenoid 1	1.50	39/0
	315.051	11.21	[M-H]^–	C₁₆H₁₂O₇	Isorhamnetin	1.52	37.7/0
	177.0551	3.29	[M-H]^–	C₁₀H₁₀O₃	Coniferyl aldehyde	1.67	37.6/0
	802.561	4.55	[M+CHO₂]^–	C₄₂H₈₀NO₈P	Phosphatidylcholine	3.75	37.1/0
	503.3377	8.29	[M-H]^–	C₃₀H₄₈O₆	Triterpenoid 3	–3.53	35.9/0
	539.1381	8.29	[M+Cl]^–	C₁₈H₃₂O₁₆	Maltotriose	3.23	37.4/0
GL/FS	319.0828	6.07	[M-H-H₂O]^–	C₁₆H₁₈O₇	4-O-p-coumaroylquinic acid	2.99	38.7/0
	353.0888	6.24	[M-H]^–	C₁₆H₁₈O₉	Chlorogenic acid	–0.31	39.1/0
	292.1045	6.07	[M-H]^–	C₁₁H₁₉NO₈	N-acetylmuramic acid	–0.94	38.1/0
	819.5268	11.75	[M+HCOO]^–	C₄₅H₇₄O₁₀	MGDG 18:3/18:3	–3.99	37.4/2.84
	707.1853	12.16	[2M-H]^–	C₁₆H₁₈O₉	Neochlorogenic acid	0.85	36.6/0
GL/QG	707.1846	5.38	[2M-H]^–	C₁₆H₁₈O₉	Chlorogenic acid	–2.99	46.7/44.3
	221.0566	10.45	[M+Cl]^–	C₉H₁₄O₄	2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one	4.72	39.3/5.43
	707.1786	4.50	[2M-H]^–	C₁₆H₁₈O₉	Neochlorogenic acid	–4.22	37.9/4.14
	425.2031	5.01	[M+Cl]^–	C₁₉H₃₄O₈	Terpene glycoside 1: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	–1.12	39.8/14.3
	335.078	3.78	[M-H-H₂O]^–	C₁₆H₁₈O₉	4-O-caffeoylquinic acid	–3.66	35.7/0.617
	593.1296	4.66	[M-H]^–	C₃₀H₂₆O₁₃	Flavonoid glycoside 1: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	1.71	37.5/0
	680.6199	12.77	[M-H]^–	C₄₂H₈₃NO₅	Cer 18:1;3O/24:0	3.52	34.4/1.34
GL/CMO	471.3482	3.21	[M-H]^–	C₃₀H₄₈O₄	Hederagenin	–2.22	35.1/0
	505.2558	5.60	[M-H]^–	C₂₄H₄₃O₉P	LPG 18:3	0.90	38/3.31
	503.3377	7.94	[M-H]^–	C₃₀H₄₈O₆	Triterpenoid 3	–0.37	36.4/0
	337.0793	5.72	[M-H]^–	C₁₆H₁₈O₈	Gerberinside	–4.35	36.6/0
	477.1605	6.17	[M+FA-H]^–	C₁₉H₂₈O₁₁	(Hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol	–3.55	36/0
	461.172	5.81	[M-H]^–	C₁₉H₂₈O₁₀	Sayaendoside	–0.05	41.8/18.4
	505.2558	6.13	[M-H]^–	C₂₄H₄₃O₉P	LPG 18:3	–0.76	38.4/3.72
	625.1416	5.73	[M-H]^–	C₂₇H₃₀O₁₇	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 4-O-hexopyranosylhexopyranoside	–1.40	36/2.15
	609.1469	2.03	[M-H]^–	C₂₇H₃₀O₁₆	Quercetin-3-O-rutinoside	–0.72	55/93.9
	680.6199	6.12	[M-H]^–	C₄₂H₈₃NO₅	Cer 18:1;3O/24:0	–4.96	37.8/3.2
	315.051	6.12	[M-H]^–	C₁₆H₁₂O₇	Isorhamnetin	2.59	38.2/4.85
GL/JS	721.3654	4.51	[M+FA-H]^–	C₃₃H₅₆O₁₄	DGMG 18:3	0.77	38.9//0
	819.5268	4.89	[M+HCOO]^–	C₄₅H₇₄O₁₀	MGDG 18:3/18:3	3.35	37/2.89
	707.1853	5.84	[2M-H]^–	C₁₆H₁₈O₉	Neochlorogenic acid	–3.58	37.6/3.66
	433.1142	6.03	[M-H]^–	C₂₁H₂₂O₁₀	Naringenin-7-O-glucoside	–2.01	39.4/5.85
	593.1521	4.67	[M-H]^–	C₂₇H₃₀O₁₅	Kaempferol-3-O-rutinoside	–2.36	38.3/0
HH/FS	503.3377	5.92	[M-H]^–	C₃₀H₄₈O₆	Triterpenoid 3: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	–1.86	39.1/0
	357.1067	12.78	[M-H]^–	C₁₂H₂₂O₁₂	Lactobionic acid	4.93	43.5/40
	562.3145	8.05	[M+FA-H]^–	C₂₆H₄₈NO₇P	LPC 18:3	0.12	39.1/0
	281.1395	3.83	[M-H]^–	C₁₅H₂₂O₅	Alpha hydroxy acid 1: (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid	–1.30	38.3/0
	441.1979	12.78	[M+CHO₂]^–	C₁₇H₃₂O₁₀	Hexyl 6-O-pentopyranosylhexopyranoside	–0.70	40.7/21.6
	415.1613	4.51	[M-H]^–	C₁₉H₂₈O₁₀	Sayaendoside	0.81	38.5/0
HH/QG	625.1416	12.14	[M-H]^–	C₂₇H₃₀O₁₇	Flavonoid glycoside 2: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 4-O-hexopyranosylhexopyranoside	2.10	40.1/9.94
	707.1853	3.77	[2M-H]^–	C₁₆H₁₈O₉	Neochlorogenic acid	–3.01	36.3/4.58
	477.1045	5.86	[M-H]^–	C₂₂H₂₂O₁₂	Isorhamnetin-3-O-glucoside	4.89	38.8/4.38
	721.3654	4.64	[M+FA-H]^–	C₃₃H₅₆O₁₄	DGMG 18:3	1.91	38.6/0
HH/JS	819.5268	12.62	[M+HCOO]^–	C₃₃H₅₆O₁₄	MGDG 18:3/18:3	0.39	37.3/0
HH/CMO	203.0827	2.63	[M-H]^–	C₁₁H₁₂N₂O₂	Tryptophan	2.52	37.8/0
HH/CMO	341.1112	6.78	[M-H]^–	C₁₂H₂₂O₁₁	Trehalose	0.36	37.6/1.59
QP/ FS	625.1416	3.43	[M-H]^–	C₂₇H₃₀O₁₇	Flavonoid glycoside 2: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 4-O-hexopyranosylhexopyranoside	0.18	38/0
	383.1107	5.25	383.1107	C₆H₁₂N₂O₃S	(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid	2.06	38.6/1.05
	609.1469	5.27	[M-H]^–	C₂₇H₃₀O₁₆	Quercetin-3-O-rutinoside	0.60	39.3/0
	295.2278	2.16	[M-H]^–	C₁₈H₃₂O₃	9-hydroxy-10E,12Z-octadecadienoic acid	3.44	37.3/0
	358.1162	8.11	[M+CHO₂]^–	C₁₄H₁₉NO₇	(2R)-2-(β-D-glucopyranosyloxy)-2-phenylacetamide	–0.92	38.7/0
QP/QG	387.1167	4.49	[M+FA-H]^–	C₁₂H₂₂O₁₁	Trehalose	2.02	36.8/0
QP/QG	477.1045	7.29	[M-H]^–	C₂₂H₂₂O₁₂	Isorhamnetin-3-O-glucoside	3.29	38.3/8.99
QP/JS	564.3302	6.43	[M+FA-H]^–	C₂₆H₅₀NO₇P	2-linoleoyllyso phosphatidylcholine	–0.02	39.2/0
QP/CMO	255.0665	4.91	[M-H]^–	C₁₅H₁₂O₄	5,7-dihydroxyflavanone	–4.83	37.6/0
QP/CMO	539.1381	4.91	[M+Cl]^–	C₁₈H₃₂O₁₆	Maltotriose	0.77	39/0

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MGDG: monogalactosyldiacylglycerol

Declarations

Author contributions

XL, JXH and WYW: Conceptualization, Investigation, Writing—original draft, Writing—review & editing. JB: Validation, Writing—review & editing, Supervision. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

Not applicable.

Funding

This work is funded by China Agricultural Research system [CARS-27], and the earmarked fund for the National Natural Science Foundation of China, “Mechanism study of polyphenol-pectin interaction on the oxidation characteristics of polyphenols in dried apple storage process [31901714]” The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.

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