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. 2023 Aug 10;14:1216029. doi: 10.3389/fmicb.2023.1216029

TABLE 3.

Putative identification of major chemical constituents in A. tinctoria extracts from Experiment 2 (positive mode ESI).

	Code	Retention time (min)	UV	(m/z)	MS major ion(s)	Molecular formula	Δ ppm	Δ mDa	MS/MS fragments (m/z)	Putative identification
Cluster A	1	4.60	513, 272	303.1224	[M + H]⁺	C₁₇H₁₈O₅	−2.80	−0.85	285.1119 243.1013 233.0442	Methylshikonin isomer I
	2	5.41	n.d.	220.1119	[M + H]⁺	C₁₆H₁₃N	−3.29	−0.72	205.0883 142.0648 128.0618	N-phenyl-naphthylamine
	3	5.66	515, 272, 489	287.1267	[M + H]⁺	C₁₇H₁₈O₄	−5.69	−1.63	219.0649 269.1168 231.0648 245.0804	O-methyl-1′-deoxyshikonin
	4	6.74	415, 258	285.1125 303.1228	[M + H-H₂O]⁺ [M + H]⁺	C₁₇H₁₈O₅	−0.65	−0.18	267.1012 243.0649 233.0443	Methylshikonin isomer II
	5	7.16	n.d.	403.2317	[M + H]⁺	C₂₀H₃₄O₈	−3.70	−1.49	361.2221 329.1594 273.0968 213.0757	Not identified
	6	8.00	517, 484, 281	271.0955 541.1843	[M + H]⁺ [2M + H]⁺	C₁₆H₁₄O₄	−5.66	−1.53	229.0493 253.0855 165.0181 191.0338 179.0338 243.1014	Anhydroalkannin
Cluster B	7	8.76	n.d.	254.2475	[M + H]⁺	C₁₆H₃₁NO	−3.50	−0.89	237.2209 219.2104	Palmitoleamide
	8	9.52	n.d.	280.2627 559.5198	[M + H]⁺ [2M + H]⁺	C₁₈H₃₃NO	−4.78	−1.34	263.2365 245.2260	Linoleamide
	9	12.33	n.d.	282.2793 563.2793	[M + H]⁺ [2M + H] +	C₁₈H₃₅NO	−1.38	−0.39	265.2522 247.2417	Oleamide
	10	17.87	n.d.	284.2943	[M + H] +	C₁₈H₃₇NO	−3.66	−1.04	267.2267	Stearamide

Δm, mass errors; [M − H]⁺, m/z of the protonated molecular ion in positive ionization mode; m/z, mass to charge ratio.