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. 2023 Dec 22;10:1334344. doi: 10.3389/fnut.2023.1334344

Table 3.

Characterization and tentative identification of markers 1–6 using UPLC-ESI QTOF MS in negative mode.

Marker No. tR (min) Observed mass (m/z) Calculated Mass (m/z) Error (ppm) Molecular formula Identification1
1 19.13 325.1838 325.1804 10.5 C21H26O3 Heptaethylene glycol
2 21.10 339.1989 339.1960 8.5 C22H28O3 Heptaethylene glycol monomethyl ether
3 19.30 293.1795 293.1753 14.3 C17H26O4 6-Gingerol
4 15.40 265.1470 265.1440 11.3 C15H22O4 4-Gingerol
5 19.57 293.1784 293.1753 10.6 C17H26O4 Phytuberin
6 18.93 555.2839 555.2805 6.1 C28H44O11 Unkown

1Molecular structure prediction was further attempted using databases GNPS (41), PubMed (68), and ChemSpider (69).