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. Author manuscript; available in PMC: 2021 Mar 30.
Published in final edited form as: Food Chem. 2019 Oct 14;309:125660. doi: 10.1016/j.foodchem.2019.125660

Table 2.

The tentative identification of the important ion features in urine

Ion Feature Formula Mass error (ppm) Name Database used for identification
1.16_113.0592n* C4H7N3O 2.5 Creatinine Metlin, HMDB
5.95_179.0582n C9H9NO3 −0.2 Hippuric acid Metlin, HMDB
1.40_168.0283n C5H4N4O3 0.0 Uric acid Metlin
1.31_176.0320n C6H8O6 −0.1 Ascorbic acid Metlin, HMDB
1.70_232.1543m/z C11H21NO4 −0.1 Butyryl-L-carnitine or Isobutyryl carnitine Metlin, HMDB
6.24_264.1109n C13H16N2O4 −0.4 Phenylacetylglutamine Metlin, Pubchem
10.39_302.2324m/z C16H31NO4 −0.6 Dimethylheptanoyl carnitine Metlin, HMDB

n -- Neutral mass, means the ion features were deconvoluted into a neutral mass by Progenesis QI Metlin metlin.scripps.edu/ HMDB www.hmdb.ca/ Pubchem pubchem.ncbi.nlm.nih.gov