. 2017 Mar 1;22(3):372. doi: 10.3390/molecules22030372

Table 1.

HPLC-MS/MS and metabolomic analysis (XCMS Bioinformatics Platform) was used for the putative identification of compounds from pyrolytic lignins. Formula, actual mass, M + H, Ring and Double-Bond (RDB), Retention Time (RT), and peak area (%) among reported compounds.

Identified Compound	Actual Mass	M + H	Formula	RDB	RT	Peak Area (%)
Identified Compound	Actual Mass	M + H	Formula	RDB	RT	Non-PyL	PyL 1	PyL 7	PyL 24
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	344.1623739	345.1693	C₂₀H₂₅O₅	8.5	10.78	N.I.	0.16	0.34	1.01
Coumarinic acid	178.0629942	179.0701	C₁₀H₁₁O₃	5.5	3.76	N.I.	N.I.	0.48	0.13
Phenyllactic acid	166.062991	167.0703	C₉H₁₁O₃	4.5	6.16	N.I.	N.I.	0.79	4.45
(+/−)-3-[(2-methyl-3-furyl)thio]-2-butanone	184.0558003	185.063	CH₉O₅N₆	0.5	13.86	N.I.	N.I.	0.5	0.06
2,5-Dibutyl-4-methyloxazole	195.1623143	196.1695	C₁₂H₂₂ON	2.5	15.23	0.52	0.53	0.38	0.38
2-Phenylpropionic acid	150.0681	151.0754	C₉H₁₁O₂	4.5	7.24	N.I.	0.13	1.25	3.72
6,3′-Dimethoxyflavone	282.29	283.1	C₁₇H₁₅O₄	10.5	8.9	N.I.	0.3	N.I	1.22
Thymol	150.1044651	151.1117	C₁₀H₁₅O	3.5	10.47	N.I.	0.2	2.11	0.39
2,4-hexadienal	96.05751488	97.0648	C₆H₉O	2.5	2.64	N.I.	6	1.05	0.02
Dehydrocostus lactone	230.1306798	231.1379	C₁₅H₁₉O₂	6.5	10.36	N.I.	N.I.	N.I	0.83
7-Hydroxyflavan	226.0993797	227.1066	C₁₅H₁₅O₂	8.5	12.88	N.I.	N.I.	0.42	0.25
Benzyl benzoate	212.0837296	213.0909	C₁₄H₁₃O₂	8.5	11.53	N.I.	N.I.	0.5	0.57
Vanillin *	152.15	153.05	C₈H₉O₃	4.5	5.16	N.I.	5.61	0.19	8.07
Fisetinidol	274.0841235	275.091	C₁₅H₁₅O₅	8.5	7.7	N.I.	N.I.	1.7	5.44

Note: (a) * Compound identified using authentic standard; (b) Not identified, N.I.