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 | ||||||
1
Carbon 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.