. 2022 Apr 21;8(5):426. doi: 10.3390/jof8050426

Table 1.

Phytochemical profiling of ELME by LC-MS/MS analysis (negative and positive mode E.S.I.).

Peak NO	Identification	Error	R.T. (min.)	m/z	Adduct Ion	Formula	MS/MS
1	^f.a Citraconic acid	−2.8	1.006	129.02	[M − H]⁻	C₅H₆O₄	84.99, 85.02, 129.01
2	^a Rosmarinic acid	6.0	1.009	359.11	[M − H]⁻	C₁₈H₁₆O₈	181.04, 329.09, 359.07, 359.11
3	^a Malic acid	−4.7	1.331	133.10	[M − H]⁻	C₄H₆O₅	133.01
4	^t 3-Amino-1,2,4-triazole	−0.6	1.392	85.027	[M + H]⁺	C₂H₄N₄	71.95, 85.02
5	^a 3-(4-hydroxyphenyl)prop-2-enoic acid	−0.5	1. 393	165.07	[M + H]⁺	C₉H₈O₃	61.02, 85.02, 166.08
6	^s Resveratrol	6.4	1.470	229.15	[M + H]⁺	C₁₄H₁₂O₃	58.06, 60.08, 70.06, 229.15
7	^ak Harmaline	0.6	1.561	215.05	[M + H]⁺	C₁₃H₁₄N₂O	72.08, 156.10, 169.13, 215.05
8	^ak Nicotinic acid	−0.9	1.693	124.03	[M + H]⁺	C₆H₅NO₂	53.03, 78.03, 80.04, 124.03
9	^ak 5-Hydroxyindoleacetic acid	0.8	1.3058	192.10	[M + H]⁺	C₁₀H₉NO₃	148.07, 177.07, 192.10
10	^f.a Linoleic acid	0.6	2.290	281.10	[M + H]⁺	C₁₈H₃₂O₂	123.07, 151.04, 165.09, 281.05
11	^f.g Acacetin-7-O-neohesperidoside	−8.1	4.305	593.28	[M + H]⁺	C₂₈H₃₂O₁₄	593.25
12	^f.g Kaempferol-3-Glucuronide	10.1	5.108	461.16	[M − H]⁻	C₂₁H₁₈O₁₂	188.93, 239.09, 256.92, 324.90, 392.89, 461.15
13	^b Procyanidin B1	1.5	5.115	579.14	[M + H]⁺	C₃₀H₂₆O₁₂	123.04, 127.03, 135.04, 579.14
14	^a Chlorogenic acid	1.3	5.534	355.07	[M + H]⁺	C₁₆H₁₈O₉	135.04, 163.04, 355.07
15	^co 6,7-dihydroxycoumarin	−0.4	5.439	179.03	[M + H]⁺	C₉H₆O₄	51.02, 77.03 179.03
16	^f.g Isorhamnetin-3-O-rutinoside	−2.1	5.465	623.22	[M − H]⁻	C₂₈H₃₂O₁₆	315.03, 532.91, 579.15, 623.17
17	^c (+)-3 3′ 4′ 5 7-Pentahydroxyflavan	3.6	5.574	291.08	[M + H]⁺	C₁₅H₁₄O₆	111.04, 119.04, 123.04, 291.08
18	^f.g Baicalein-7-O-glucuronide	4.2	5.575	447.16	[M + H]⁺	C₂₁H₁₈O₁₁	125.13, 129.07, 135.04, 269.06, 273.08, 447.13
19	^f.g Luteolin-8-C-glucoside	−12.6	5.656	449.14	[M + H]⁺	C₂₁H₂₀O₁₁	139.07, 449.12
20	^f.g Syringetin-3-O-galactoside	−5.2	5.693	507.17	[M − H₂O − H]⁻	C₂₃H₂₄O₁₃	112.98, 138.02, 163.06, 218.95, 286.93, 307.10, 354.92, 507.16
21	^f.g Phlorizin	2.7	5.707	435.22	[M − H]⁻	C₂₁H₂₄O₁₀	389.21, 433.83, 435.20, 435.23
22	^ak Dihydrocapsaicin	3.3	5.974	308.18	[M + H]⁺	C₁₈H₂₉NO₃	123.04, 131.04, 137.05, 149.05
23	^b Procyanidin B2	0.6	6.161	579.18	[M + H]⁺	C₃₀H₂₆O₁₂	112.02, 579.18
24	^f.g Quercetin-4′-glucoside	−1.3	7.061	465.10	[M + H]⁺	C₂₁H₂₀O₁₂	69.03, 115.04, 289.04, 303.04, 465.09
25	^f Myricetin	−1.5	7.063	317.06	[M − H]⁻	C₂₁H₂₄O₁₀	112.98, 155.03, 165.98, 180.96, 194.99, 274.04, 287.08, 302.07
26	^an Cyanidin-3-glucoside	1.0	7.109	449.10	[M]⁺	C₂₁H₂₁O₁₁	85.01, 117.02, 147.02, 201.02, 287.05, 449.10
27	^f.g Luteolin-3′,7-di-O-glucoside	−0.4	7.227	611.15	[M + H]⁺	C₂₇H₃₀O₁₆	135.04, 148.10, 271.06, 273.06, 611.15
28	^f.g Daidzein-8-C-glucoside	−0.5	7.279	417.13	[M + H]+	C₂₁H₂₀O₉	180.06, 399.21, 417.13
29	^f.g Isoquercitrin	−2.1	7.283	463.11	[M − H]⁻	C₂₁H₂₀O₁₂	48.17, 462.90
30	^an Petunidin-3-O-beta-glucopyranoside	0.9	7.567	479.11	[M]⁺	C₂₂H₂₃O₁₂	165.09, 211.12, 285.08, 299.10, 302.04, 479.11
31	^b Procyanidin C1	0.9	7.772	865.21	[M-H]-	C₄₅H₃₈O₁₈	11.46, 865.20
32	^f.g apigenin-7-O-glucoside	3.5	7.891	433.11	[M + H]⁺	C₂₁H₂₀O₁₀	119.04, 141.07, 148.11, 135.02, 229.04, 270.22, 433.11
33	^f.g Acacetin-7-O-rutinoside	8.0	7.870	593.17	[M + H]⁺	C₂₈H₃₂O₁₄	520.20, 575.32, 593.17
34	^tp Sabinene	0.4	8.068	137.05	[M + H]⁺	C₁₀H₁₆	55.05, 66.04, 68.74, 79.05, 94.04, 137.05
35	^an Peonidine-3-O-glucoside chloride	−6.1	8.101	463.12	[M]⁺	C₂₂H₂₃O₁₁	73.05,167.99, 197.47, 234.10, 258.04, 281.08, 286.04, 301.06, 309.47, 342.01, 399.15, 463.12
36	^co Daphnetin	−0.8	8.202	179.03	[M + H]⁺	C₉H₆O₄	77.03, 104.99, 123.00, 133.02, 135.04, 151.038
37	^f.g Diosmin	−0.8	8.762	609.17	[M + H]⁺	C₂₈H₃₂O₁₅	265.11, 303.11, 609.16
38	^au Maritimetin-6-O-glucoside	0.8	8.827	449.16	[M + H]⁺	C₂₁H₂₀O₁₁	74.09, 133.02,135.04, 257.04, 285.03, 360.05, 375.07, 388.05, 403.07, 417.09, 434.09, 449.12
39	^f.g Rhoifolin	0.7	8.974	577.26	[M − H]⁻	C₂₇H₃₀O₁₄	576.81, 532.90, 269.10
40	^f.g Apigenin-6-C-glucoside -7-O-glucoside	−2.0	9.027	595.37	[M + H]⁺	C₂₁H₂₀O₁₂	165.02, 177.06, 285.09, 303.05
41	^f 3′ 4′ 5 7-tetrahydroxyflavanone	0.0	9.760	289.07	[M + H]⁺	C₁₅H₁₂O₆	117.03, 121.06, 135.04, 139.03, 145.02, 153.01, 163.03, 179.03, 181.06, 289.07
42	^f Luteolin	8.1	10.002	287.04	[M + H]⁺	C₁₅H₁₀O₆	67.01, 77.04, 287.04
43	^an Cyanidin-3, 5-di-O-glucoside	−1.2	10.357	611.22	[M]⁺	C₂₇H₃₁O₁₆	215.06, 266.99, 309.06, 355.06, 449.13, 594.23, 611.22
44	^f.g Luteolin-4′-O-glucoside	−3.9	10.370	449.14	[M + H]⁺	C₂₁H₂₀O₁₁	147.04, 153.06, 167.02, 287.05, 287.10, 449.14
45	^f.g Rutin	1.7	10.842	609.15	[M − H]⁻	C₂₇H₃₀O₁₆	609.15
46	^f Naringenin	0.9	11.086	273.07	[M + H]⁺	C₁₅H₁₂O₅	67.04, 111.08, 119.03, 125.10, 129.07, 135.01. 273.07
47	^f 3 5 7-trihydroxy-4′-methoxyflavone	0.7	11.278	301.10	[M + H]⁺	C₁₆H₁₂O₆	181.06, 215.07, 223.07, 258.08, 273.11, 301.11
48	^f 3′-Methoxy-4′,5,7-trihydroxyflavonol	0.4	11.329	317.06	[M + H]⁺	C₁₆H₁₂O₇	129.97, 137.02, 168.00, 245.04, 263.21, 274.04, 287.09, 302.04, 317.06
49	^ak Caffeine	−1.9	11.857	195.13	[M + H]⁺	C₈H₁₀N₄O₂	195.13
50	^f Formononetin	5.9	12.010	269.07	[M + H]⁺	C₁₆H₁₂O₄	137.02, 225.06, 254.06, 269.07
51	^f 4′,5-dihydroxy-7-methoxyflavone	−2.6	12.613	287.09	[M + H]⁺	C₁₆H₁₄O₅	137.02, 145.08, 167.03, 175.07, 287.09
52	^f Acacetin	1.0	12.776	285.08	[M + H]⁺	C₁₆H₁₂O₅	128.06, 207.06, 241.04, 242.05, 270.05, 285.07
53	^f Apigenin	0.8	12.788	271.09	[M + H]⁺	C₁₅H₁₀O₅	65.04, 67.01, 68.99, 89.03, 109.02, 115.05, 153.02, 163.04, 253.14, 271.09
54	^f 4′,5,7-Trihydroxyflavonol	0.9	14.059	287.09	[M + H]⁺	C₁₅H₁₀O₆	67.02, 91.05, 111.04, 119.04, 124.01, 147.04, 167.03, 287.09
55	^f (+-)-Taxifolin	−0.1	14.290	305.13	[M + H]⁺	C₁₅H₁₂O₇	305.13
56	^a Methyl dihydrojasmonate	−9.7	14.433	227.16	[M + H]⁺	C₁₃H₂₂O₃	79.05, 95.08, 167.14, 195.14, 227.14
57	^f 3′ 4′ 5 7-tetrahydroxyflavanone	−1.4	14.553	289.18	[M + H]⁺	C₁₅H₁₂O₆	271.17, 289.18
58	^f.g Apigenin 8-C-glucoside	−6.3	14.961	433.12	[M + H]⁺	C₂₁H₂₀O₁₀	135.03, 391.09, 433.13
59	^ak Capsaicin	0	15.293	306.20	[M + H]⁺	C₁₈H₂₇NO₃	108.04, 126.02, 137.06, 153.12, 306.20
60	^f.g Quercetin-3-Arabinoside	−6.8	15.368	435.14	[M + H]⁺	C₂₀H₁₈O₁₁	135.04, 240.04, 271.06, 389.10, 435.14
61	^an Cyanidin-3-O-(2″-O-β -xylopyranosyl-β-glucooside)	8.6	17.917	581.13	[M]⁺	C₂₆H₂₉O₁₅	107.04, 133.06, 135.04, 153.01, 297.07, 581.14
62	^c (-)-Epicatechin	2.5	18.280	291.07	[M + H]⁺	C₁₅H₁₄O₆	81.07, 135.05, 275.05, 291.07
63	^co Esculin	−2.2	18.380	341.19	[M + H]⁺	C₁₅H₁₆O₉	112.07, 121.14, 131.04, 139.08, 161.06, 165.08, 179.12, 180.13, 287.24, 341.19
64	^f 3 3′ 4′ 5-tetrahydroxy-7-methoxyflavone	−4.7	20.178	317.11	[M + H]⁺	C₁₆H₁₂O₇	105.07, 129.07, 215.18, 267.20, 299.20, 317.11

^a: carboxylic acid or phenolic acid derivative, ^f.a: fatty acids, ^ak: alkaloid and related metabolites, ^an: anthocyanidin glycosides, ^au: aurone derivative, ^c: catechins ^co: coumarins, ^f: flavonoid aglycone, ^f.g: flavonoid glycoside, ^b: biflavonoids, ^s: stilbenes, ^t: triazoles ^tp: terpenoids.