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. 2022 Jan 18;38(7):2015–2021. doi: 10.1093/bioinformatics/btac032

Table 2.

A list top correlated m/z values with the tumor tissue

m/z Correlation Tentative assignment Molecular formula Adduct m/z calculated Database Error (ppm)
450.29788 0.894
468.3084 0.845
480.9211 0.841 Uridine diphosphate (UDP) C9H14N2O12P2 [M + 2K − H]+ HMDB −0.21
730.537 0.824
428.3732 0.8 Stearoylcarnitine C25H49NO4 [M + H]+ HMDB 0.47
518.8773 0.79
400.9546 0.7807 Uridine monophosphate (UMP) C9H13N2O9P [M + 2K − H]+ 400.9554553 HMDB −2.1
545.9591 0.775 Adenosine triphosphate (ATP) C10H16N5O13P3 [M + K]+ 545.9589 Metlin 0.36
703.57416 0.7235 SM (34:1)/PE-Cer (37d/1) C39H79N2O6P [M + H]+ 703.5749 Metlin −1.05
583.91437 0.717 Adenosine triphosphate (ATP) C10H16N5O13P3 [M + 2K − H]+ 583.9148 HMDB −0.74