Dataset / Data from: Characterization of Oxidation Products from HOCl Uptake by Microhydrated Methionine …

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Title: Data from: Characterization of Oxidation Products from HOCl Uptake by Microhydrated Methionine Anions using Cryogenic Ion Vibrational Spectroscopy
Creator: Stropoli, Santino J
Johnson, Mark A
Date Created and/or Issued: Time period of project: 2021-03-01 to 2023-05-01
Contributing Institution: UC San Diego, Research Data Curation Program
Collection: Center for Aerosol Impacts on Chemistry of the Environment (CAICE)
Rights Information: Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact: UC Regents
Description: Publication Abstract: The oxidation of the amino acid methionine (Met) by hypochlorous acid (HOCl) to yield methionine sulfoxide (MetO) has been implicated in both the interfacial chemistry of tropospheric sea spray aerosols as well as the destruction of pathogens in the immune system. Here, we investigate the reaction of deprotonated methionine water clusters Met‾‧(H2O)n with HOCl and characterize the resulting products using cryogenic ion vibrational spectroscopy and electronic structure calculations. Capture of the MetO− oxidation product in the gas phase requires the presence of water molecules attached to the reactant anion. Analysis of its vibrational band pattern confirms that the sulfide group of Met‾ has indeed been oxidized. Additionally, the vibrational spectrum of the anion corresponding to uptake of HOCl by Met‾‧(H2O)n indicates that it exists as an “exit-channel” complex, in which the Cl– product ion is bound to the COOH group following formation of the S=O motif.
Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
Stropoli, Santino J.; Greis, Kim; Schleif, Tim; Johnson, Mark A. (2023). Data from: Characterization of Oxidation Products from HOCl Uptake by Microhydrated Methionine Anions using Cryogenic Ion Vibrational Spectroscopy. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J0DF6RDD
Type: dataset
Identifier: ark:/20775/bb5949535z
Language: English
Subject: Mass spectrometry
Hypochlorous acid
Infrared spectroscopy
Interface
Amino acids
Methionine

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