Table 3.

Putative identifications of highly ranked discriminating metabolites following tart cherry juice supplementation

Annotation	Predicted formula	VIP	m/z	Adduct	Mass error (PPM)	Ion mode	Change	ID
N-Methyltryptamine	C11H14N2	3⋅38	207⋅14912	M + CH3OH + H	0	+	↓	HMDB0004370
		3⋅26	207⋅14904	M + CH3OH + H	1	+	↓
		3⋅07	235⋅18057	M + IsoProp + H	2	+	↓
5-Methoxydimethyltryptamine	C13H18N2O	2⋅65	251⋅17564	M + CH3OH + H	1	+	↓	HMDB0002004
5-Methoxytryptamine	C11H14N2O			M + IsoProp + H	1	+	↓	HMDB0004095
Nb-Acetyl-Nb-methyltryptamine	C13H16N2O	3⋅65	249⋅16001	M + CH3OH + H	1	+	↓	HMDB0029837
		3⋅43	249⋅16017	M + CH3OH + H	2	+	↓
Melatonin	C13H16N2O2	2⋅66	233⋅16493	M + H	0	+	↓	HMDB0001389
		1⋅10	296⋅13704	M + ACN + Na	0	+	↓
6-Hydroxymelatonin	C13H16N2O3	1⋅17	271⋅10589	M + Na	2	+	↓	HMDB0004081
		1⋅05	249⋅12377	M + H	2	+	↓
		3⋅76	205⋅13356	M − CO2 + H	1	+	↓
5-Hydroxyindoleacetate	C10H11NO2	4⋅24	194⋅05986	M + H	1	+	↑	HMDB0000763
1-Methylhistidine	C5H6N2O	3⋅8469	150⋅06697	M − H2O − H	1	−	↑	HMDB0000001
l-histidine	C6N9N3O2	4⋅2199	136⋅05121	M − H2O − H	1	−	↑	HMDB0000177
N,N-dimethylhistidine	C6H8N2O	3⋅1115	164⋅08275	[M − H2O − H]-	1	−	↓	HMDB0033438

VIP, variable importance in projection.