Evidence-Based Complementary and Alternative Medicine

Research Article

Bioprospecting the Metabolome of Plant Urtica dioica L.: A Fast Dereplication and Annotation Workflow in Plant Metabolomics

Table 3

Predicted known metabolites annotated and dereplicated with tandem MS data from U. dioica L.


Comp No.	¹² C m/z	Parent ion	Molecular formula	Error ppm	R_T (min)	Proposed structure	Annotation^# (spectral data source)<	Total ions intensity	Leaf ext. int.	Root ext. int.	Stem ext. int.	Ref.

1	565.1553	[M+H]⁺	C₂₆H₂₈O₁₄	0.1	13.8	Vicenin 3	CCMSLIB00004696062	3360987	1383074	274552	1703361	[23]
2	360.1078	[M+H]⁺	C₁₈H₁₇NO₇	0.1	15.2	Clovamide	CCMSLIB00000845552	3241983	23828	2980171	237984	[24]
3	579.1716	[M+H]⁺	C₂₇H₃₀O₁₄	1.4	14.8	Violanthin	CCMSLIB00004695807	1228234	519225	52679	656330	[25]
4	595.1668	[M+H]⁺	C₂₇H₃₀O₁₅	1.7	12.7	Vicenin 2	CCMSLIB00005745586, PR303371^λ, PR310993^λ	1037798	375851	80058	581889	[26]
5	387.2019	[M+H]⁺	C₁₉H₃₀O₈	1.4	13.6	Roseoside	CCMSLIB00000851547	935573	330113	261540	343920	[27]
6	595.1662	[M+H]⁺	C₂₇H₃₀O₁₅	0.8	16.6	Nicotifolin	CCMSLIB00000846155	886166	205035	28100	653031	[28]
7	265.1434	[M+H]⁺	C₁₅H₂₀O₄	0.0	14.6	Curcuminol G	CCMSLIB00004715428	854626	8106	606021	240499	[29, 30]
8	279.1707	[M+H]⁺	C₁₅H₂₂N₂O₃	1.4	19.6	Phe-leu	CCMSLIB00003134492	646071	202418	48413	395240	[31]
9	263.1281 285.1335	[M+H]⁺, [M+Na]⁺	C₁₅H₁₈O₄	1.1	15.5	Austricin	—	544856	327953	58519	158384	[32]
10	343.1179	[M+H]⁺	C₁₉H₁₈O₆	0.7	15.6	Tetramethoxy flavone	—	521797	2555	423546	95696	[33]
11	285.2215	[M+H]⁺	C₂₀H₂₈O	0.7	18.3	Retinene	—	478968	10869	456532	11567	[34]
12	227.1281	[M+H]⁺	C₁₂H₁₈O₄	1.2	15.9	12-Hydroxyjasmonic acid	CCMSLIB00000856124	390475	103512	53281	233682	[35]
13	339.1054	[M+Na]⁺	C₁₄H₂₀O₈	1.7	9.9	3, 5-dihydroxyphenethanol 3-O-β-D	—	318849	160121	63498	95230	[36]
14	341.1384	[M+H]⁺	C₂₀H₂₀O₅	0.1	15.1	Flavaprenin	—	313196	10593	284531	18072	[37]
15	322.2018	[M+H]⁺	C₁₈H₂₇NO₄	1.5	15.8	O-hydroxycapsaicin	—	256745	150679	4759	101307	[38]
16	536.1762	[M+H]⁺	C₂₅H₂₉NO₁₂	0.0	15.0	Davallioside A	—	205433	0	181536	23897	[39]
17	743.2035	[M+H]⁺	C₃₂H₃₈O₂₀	0.8	14.2	Quercetin 3-(2G-xylosylrutinoside)	CCMSLIB00000845960	149503	30820	7076	111607	[30]

GNPS library spectrum ID, # SIRIUS 4 verified, λ Massbank spectral access.