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. 2023 Mar 4;15:32. doi: 10.1186/s13321-023-00695-y

Table 5.

List of annotated cyclic bis-bibenzyls using MAW

Precursor mass [m/z] Retention time [s] Molecular formula Molecular structure Name of the compound Rank
425.176 607.49 C28H26O4 graphic file with name 13321_2023_695_Figr_HTML.gif Perrottetin E 10
439.155 585.88 C28H24O5 graphic file with name 13321_2023_695_Figs_HTML.gif Marchantin H 10
453.167 595.92 C29H26O5 graphic file with name 13321_2023_695_Figt_HTML.gif Marchantin M 2
455.155 220.91 C28H24O6 graphic file with name 13321_2023_695_Figu_HTML.gif Marchantin D 23
471.150 233.23 C28H24O7 graphic file with name 13321_2023_695_Figv_HTML.gif Marchantin F 8

The precursor mass [m/z] and retention time [s] represent the mass of the precursor ions given in mass-to-charge ratio and the median retention time of the precursor ion given in seconds, respectively. The molecular formula and name of the compound are extracted using SIRIUS. The chemical classes of the compounds are extracted from CANOPUS. All the molecular structures are generated via CDK-Depict. The given ranks are from MAW, using the database COCONUT in the compound dereplication module