Table 2. Annotation and average fold-change of data features corresponding to metabolite identifications.

Metabolite	KEGG id	amatch form	m/z	bdelta m/z	cavg. fold change
cis-Aconitate	C00417	M-H[–]	173.0077	-0.0014	-36.9
		M(C13)-H[–]	174.0111	-0.0014
		M+Cl[–]	208.9847	-0.0006
		M+Cl37[–]	210.9818	-0.0005
Isocitrate	C00311	M-H[–]	191.0184	-0.0013	-17.7
		M+Cl[–]	226.9954	-0.0005
		M+Cl37[–]	228.9925	-0.0004
		M+ACN-H[–]	232.0462	-0.0001
a-Ketoglutarate	C00026	M-H[–]	145.0128	-0.0014	-4.3
		M+CH3COO[–]	205.0342	-0.0006
		M-CO2+H[1+]	103.0385	-0.0005
Succinate	C00042	M+Br[–]	196.9458	0.0009	1.1
		M+ Br81[–]	198.9439	0.001
Fumarate	C00122	M+Cl37[–]	152.9766	-0.0003	-1.4
Malate	C00149	M+ACN-H[–]	174.0394	-0.0014	-1.1
		M+CH3COO[–]	193.0342	-0.0006
Phosphoenolpyruvate	C00074	M+CH3COO[–]	226.9954	-0.0003	-6.9
		M-HCOOK+H[1+]	85.0282	-0.0002
		M-CO2+H[1+]	124.9988	-0.0011
Glutamate	C00302	M-H[–]	148.0423	-0.0008	1.8
		M+HCOO[–]	192.0496	-0.0012
		M-C3H4O2+H[1+]	76.0393	-0.0001
		M-HCOOH+H[1+]	102.0544	-0.0007
		M-CO2+H[1+]	104.0701	-0.0006
		M-CO+H[1+]	120.0647	-0.0008
		M-H2O+H[1+]	130.0489	-0.001
		M+H[1+]	148.0591	-0.0014
		M+H2O+H[1+]	166.0711	0
α-,β-hydroxybutyrate	C05984	M-H[–]	105.0371	-0.0001	-21.8
		M+Na-2H[–]	124.0136	-0.0011
		M+HCOO[–]	149.044	-0.0009
		M+CH3COO[–]	163.0598	-0.0008

^a) adduct or fragment ion matched to metabolite identification

^b) mass difference between the calculated and observed mass of the matched feature.

^c) average fold change calculated for all matched forms for each annotated metabolite.