An untargeted multi-technique metabolomics approach to studying intracellular metabolites of HepG2 cells exposed to 2,3,7,8-tetrachlorodibenzo-p-dioxin

Table 5 Masses and fragments of the masses of polar metabolites identified by means of LC-nanomate-Orbitrap.

Compound	Parent mass(M+1)¹	Neutral formula	Deviation (mDa)¹	Fragments¹
Proline	116.07046	C₅H₉NO₂	-0.145	70.0649
				86.0961
Leucine/Isoleucine	132.10191	C₆H₁₃NO₂	0.005	69.0696
				72.0805
Spermidine	146.16503	C₇H₁₉N₃	-0.144	112.1117
				158.0443
N-acetyl-aspartate	176.05542	C₆H₉NO₅	0.091	134.0444
				88.0390
				165.0542
Tyrosine	182.08118	C₉H₁₁NO₃	0.010	136.0754
				119.0489
				72.0806
Acetyl spermidine	188.17580	C₉H₂₁N₃O	0.061	17.1019
				171.1487
				188.0702
L-tryptophan	205.09717	C₁₁H₁₂N₂O₂	0.016	146.0597
				118.0648
				193.0339
Citric acid (NH4⁺)	210.0606	C₆H₈O₇ (+NH₃)	0.002	175.0233
				129.0179
				173.0804
Propionylcarnitine	218.13869	C₁₀H₁₉NO₄	0.005	155.0699
				202.1070
Pantothenic acid	220.11792	C₉H₁₇NO₅	-0.029	184.0963
				90.0547
				100,0754
Unknown²	230.18622	C₁₁H₂₄O₂N₃	-0.084	183.1121
				213.1520
				173.0802
Butyrylcarnitine	232.15416	C₁₁H₂₁NO₄	-0.175	85.0281
Unknown²	250.03784	C₆H₁₂O₃N₄P₂	-0.075	---
Unknown²	258.11020	C₈H₂₀O₆NP	0.100	104.1067
		C₇H₁₄ON₈P	0.104
				179.0414
				162.0216
Glutathione reduced	308.09103	C₁₀H₁₇N₃O₆S	-0.052	144.0110
				116.0161
UMP	325.04318	C₉H₁₃N₂O₉P	0.037	97.0281
		C₁₀H₁₄N₅O₇P	0.001	136.0615
AMP	348.07036			119.0349
				296.0650
Unknown	425.10794	---	---	350,0753
UDP-N-acetyl-galactosamine/glucosamine²	608.08866	C₁₇H₂₇N₃O₁₇P₂	-0.186	405.0079
				204.0861
Glutathione oxidized	613.15906	C₂₀H₃₂N₆O₁₂S₂	-0.178	---

ISSN: 1471-2164