. Author manuscript; available in PMC: 2014 Nov 1.

Published in final edited form as: Br J Nutr. 2013 May 9;110(10):10.1017/S000711451300127X. doi: 10.1017/S000711451300127X

Table 2.

Metabolites with supporting MS/MS fragment ions more abundant in the F&V diet.

HMDB ID¹	Metabolite	Description¹	Ion type²	q^*
05792	Sulforaphane	Isothiocyanate hydrolysis product from cruciferous vegetables ⁽²²⁾	[M+H] ⁺	<0.001
04827	Proline betaine	Compound in citrus fruits and juices ⁽²¹⁾	[M+H] ⁺ [2M+H] ⁺ [2M+Na] ⁺	<0.001^* <0.001^* 0.0584
00714	Hippuric acid	Microbial polyphenolic metabolite ⁽²⁸⁾	[M+H] ⁺	0.006
03217	Genistein	Isoflavone in soy ⁽²³⁾	[M+H] ⁺	0.004
03312	Daidzein	Isoflavone in soy ⁽²³⁾	[M+H] ⁺	<0.001^*
02209	Equol	Microbially-derived isoflavone metabolite ⁽²³⁾	[M+H] ⁺	<0.001^*
05781	Glycitein	Isoflavone in soy ⁽²³⁾	[M+H] ⁺	<0.001^*
04629	O-Desmethylangolensin	Microbially-derived isoflavone metabolite ⁽²³⁾	[M+H] ⁺	<0.001^*
04808; 06101	7C-aglycone; Enterolactone	Vitamin K metabolite; Microbially-derived lignan metabolite, marker of fiber intake ⁽¹²⁾	[M+H] ⁺	<0.001
00875	Trigonelline	Metabolite of niacin; also found in coffee and other plant foods	[M+H] ⁺	0.005
00678; 00927	Isovalerylglycine; Valerylglycine	Fatty acid metabolites	[M+H] ⁺	<0.001^*
00735	Hydroxyphenylacetyl- glycine	Fatty acid metabolite	[M+H] ⁺	0.007
03269	Nicotinuric acid	Fatty acid metabolite	[M+H] ⁺	0.098
00050	Adenosine	Nucleoside	[M+H] ⁺	0.081
00982	5-methylcytidine	Modified nucleoside	[2M+H] ⁺	0.082

Identity (ID) numbers and descriptions are from the Human Metabolome Database if not otherwise referenced; more than one ID indicates multiple compounds match to the observed ion.

Multiple ion types indicate that more than one ion type was observed with q < 0.1. Ion types with q-values > 0.1 are not reported here but are included in Supplemental Table 1.

q-values represent false discovery rate. q-values with an asterisk indicate ions that were differentially abundant at α=0.1 with Bonferroni correction.