Metabolomics in chronic hepatitis C: Decoding fibrosis grading and underlying pathways

Table 2 Metabolites identified as important in discriminating grades of fibrosis (Metavir) in chronic hepatitis C

Class	Molecule	Ion	VIP score	Formula	Adducts	MSMS	Metlin ID
F1
Sterols	18:0 Cholesteryl ester	671	2.3	C45H80O2	[M+NH4]+	303-369-583-437-147-161-135-109-95	83955
	20:5 Cholesteryl ester	672	2.35	C47H74O2	[M+H]+		41710
Glycerolipids	DG(44:12)1	695	2.9	C47H68O5	[M+H-H2O]+	311-119-95-81-69-57-97-113-339	4681
	DG(42:7)1			C45H74O5	[M+H]+	311-119-95-81-69-57-97-113-339-437	4605/59181
Coenzyme A	cis,cis-3,6-Dodecadienoyl-CoA	928	2.35	C33H54N7O17P3S	[M+H-H2O]+	95-112-119-720-184	58193
Polypeptide	Angiotensin III	931	2.4	C46H66N12O9	[M+H]+	400-311-112-113-96-97-437-659-720-146-147	58017
Unknown	-	1297	2.55	-	-	-	-
F2
Methyladenosine	N6-Methyladenosine	265	2.18	C11H15N5O4	[M+H-H2O]+	81-85-63-99-117-135-149-163-177	58196
	3'-O-Methyladenosine					81-85-63-117-135-163	58340
	1-Methyladenosine					81-84-63-99-117-135-163	6888
	2'-O-Methyladenosine					81-85-63-99-117	58235
	O6-Methyl-2'-deoxyguanosine					81-85-63-99-149-163-177	66286
Eicosanoids	8,15-diHPETE	369	2.08	C20H32O6	[M+H]+	95-81-109-147-161-135-69-93-107	75001
	5S,15S-diHPETE						75023
	5,15-diHPETE						75000
	15S-hydroperoxy-PGD2						74985
	20-hydroxy-PGD2						74981
Sphingolipids	Cer (42:1)1	673	2.15	C42H83NO3	[M+Na]+	303-370-95-81-109-60-69-93-107	41569
Unknown	-	828	2.05	-	-	-	0
F3
Aminoacid derivative	(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate	150	2.1	C6H9NO2	[M+Na]+	106-134-84-61-56-52-105-120	62803
Prenol lipid	Farnesylcysteine	365	2.05	C18H31NO2S	[M+K]+	203-185-112-81-71-307	62388
Glycerophospholipid	PE(34:5)1	732	2.17	C39H68NO8P	[M+Na]+	184-437-438-660-83-113-133-97	60844
Coenzyme A	S-2-Octenoyl CoA	914	2.18	C29H48N7O17P3S	[M+Na]+	86-80-119-112-95-67-104-184-720	58140
Unknown	-	158	2.2	-	-	-	-
		920	2.1
F4
Glycerophospholipids	PE(36:1)1	731	3	C41H80NO7P	[M+H]+	184-659-437-393-113	62180
	PE(34:6)1			C39H66NO8P	[M+Na]+	184-659-437-393-316-113	77367
	PE(O-36:1)1	733	2.6	C41H82NO7P	[M+H]+	184-97-304-437-369	77526
	PE(P-36:0)1						77623
	PE(34:5)1			C39H68NO8P	[M+Na]+	184-97-304-437-675-369	60812
Coenzyme A	CoA(22:2)1	1118	2.8	C43H74N7O17P3S	[M+CH3OH+H]+	453-703-437-338-113-780-675-799	75415
Acyl-carnitines	Malonylcarnitine	266	2.7	C10H17NO6	[M+NH4]+	172-94-95-116-57-90-204	6484
Unknown	-	1257	2.85	-	-	-	-
		1296	2.95

¹Carbon number: Double bond number. MSMS: In tandem mass spectrometry; DG: Diacylglycerol; CoA: Coenzyme A; HPETE: Hydroxy/hydroperoxyeicosatetraenoic acids; Cer: Ceramide; PE: Phosphoethanolamine; PGD: Prostaglandin; VIP score: Variable importance score.