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

Table 4

Predicted novel compounds annotated and dereplicated with tandem MS data from U. dioica L.

Comp No.	^12 C m/z	Parent ion	Molecular formula	Error ppm	RT (min)	Predicted compound class	CSI: FingerID (score)	Relative ions intensity (leaf_stem_root)	Abundance priority
1	631.3237	[M+H]^+	C34H42N6O6	0.0	17.2	Putative peptide	69.75%	0.002_0.004_0.994 Cluster-1′	Root
2	671.3555	[M+H]^+	C37H46N6O6	1.5	21.6	Putative peptide	56.69%	0.004_0.008_0.989 Cluster-1′	Root
3	673.3709	[M+H]^+	C37H48N6O6	0.2	20.0	Putative peptide	61.42%	0.557_0.400_0.042 Cluster-1′	Leaf and stem
4	550.2863	[M+H]^+	C25H43NO12	0.9	15.1	Fatty acyl glycoside	—	0.558_0.407_0.035 Cluster-2′	Leaf and stem
5	490.1973	[M+H]^+	C27H27N3O6	0.2	13.7	Phenylalanine-peptide derivative	50.68%	0.004_0.006_0.990 Cluster-3′	Root
6	432.1714	[M+H]^+	C15H29NO13	3.3	5.0	Putative compound	—	0.373_0.203_0.424 Cluster-4′	Leaf, stem, and root
7	446.1874	[M+H]^+	C16H31NO13	1.5	5.1	Putative compound	51.79%	0.096_0.545_0.359 Cluster 4′	Stem and root