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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Fig. 1

Using the example of the structure of diphenhydramine (DTXSID4022949 [17]): in HRMS, molecular features and associated ions are used to identify the pseudomolecular ion at a specific m/z (a). This information is then used to calculate the neutral monoisotopic mass and/or molecular formula (b). Both a neutral mass and formula can be searched in structure databases to retrieve matching candidate results (c). The MS-Ready form of a structure (b DTXCID802949 [18]) and the substance form(s) of a chemical (c DTXSID4022949 [17]; DTXSID80237211 [19]; DTXSID4020537 [20]; DTXSID10225883 [21]) are linked such that all can be retrieved in a single query with the EPA’s DSSTox database. DTXCID indicates the unique chemical identifier and DTXSID indicates the unique substance identifier, linked to metadata

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