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

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

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 ---
  1. 1Experimental value obtained in our measurements
  2. 2Tentatively assigned formula(e) and/or identification