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. 2022 May 24;50(W1):W165–W174. doi: 10.1093/nar/gkac383

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© The Author(s) 2022. Published by Oxford University Press on behalf of Nucleic Acids Research.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 1. — An example illustrating the utility of the Neutral Loss Search for the spectra-to-compound (MS2C) identification task where the target structure and spectrum are not available in any CFM-ID database. For this example, the query spectrum and query compound was Warfarin and the database searched was the in silico CFM-ID spectral database (with Warfarin removed from the database). a) Shows the spectral comparison between the query product ion MS/MS spectrum (warfarin) and its top matched candidate (moracin E) using the regular Compound Identification option. b) Shows the spectral comparison between the query neutral loss spectrum (automatically calculated from the product ion MS/MS spectrum) and its top matched candidate ((R)-6-hydroxywarfarin) using the Neutral Loss Search option. As shown here, the Neutral Loss Search can find a structurally similar candidate that cannot be found by a simple product ion search using the Compound Identification option.