Table 3 Features that were confirmed using MAW and the original study on the bryophytes data

Precursor mass [m/z]	Retention time [s]	Molecular formula	Chemical class	Name of the compound	MSI-level	Rank
425.176	607.49	C₂₈H₂₆O₄	Lignans, neolignans and related compounds	Perrottetin E	3	10
182.081	47.16	C₉H₁₁NO₃	Carboxylic acids and derivatives	Tyrosine	2	2
455.155	220.91	C₂₈H₂₄O₆	Lignans, neolignans and related compounds	Marchantin D	3	23
287.056	318.26	C₁₅H₁₀O₆	Flavonoids	Kaempferol	2	8
165.055	484.08	C₉H₈O₃	Cinnamic acids and derivatives	4-Hydroxycinnamic acid	2	6
291.231	773.87	C₁₈H₃₂O₂	Fatty acyls	Linoleate	3	6
379.283	702.51	C₂₁H₃₈O₄	Fatty acyls	Glyceryl monolinoleate	3	4
255.231	859.92	C₁₆H₃₂O₂	Fatty acyls	Palmitate	3	1

The precursor mass [m/z] and retention time [s] represent the mass of the precursor ions given in mass-to-charge ratio and the median retention time of the precursor ion given in seconds, respectively. The molecular formula and name of the compound are extracted using PubChemPy or SIRIUS, depending on the annotation source. The chemical classes of the compounds are either extracted from ClassyFire or CANOPUS. All the molecular structures are generated via CDK-Depict. The MSI-levels are in accordance with the rules described in Table 1. The given ranks are from MAW, using the database COCONUT in the compound dereplication module

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