DOI: 10.5061/dryad.b5mkkwhnm
title: Data for: Thiophenes as potential contributors to the formation of organosulfates and sulfonates in urban atmospheric aerosols

description: Organosulfates and sulfonates (OSs) are important components of
 atmospheric aerosols and may have implications for climate and human
 health. Despite extensive research on the formation of OSs, the origins of
 over 50% of OSs in ambient aerosols remain unknown. Here we demonstrate
 that thiophenes, emitted from multiple anthropogenic sources (e.g., coke
 fuel production) and contributing ~44 Gg of sulfur emissions annually, are
 previously unrecognized potential OS precursors in the urban atmosphere.
 For instance, C5H8O5S and C4H6O5S were previously detected in the urban
 atmosphere, but their origins were unknown. Our study identified these two
 OSs as products of the nighttime oxidation of 2-methylthiophene,
 suggesting that 2-methylthiophene may act as a potential precursor for
 C5H8O5S and C4H6O5S in ambient aerosols. Both 2-methylthiophene and
 benzothiophene can lead to the formation of OSs that were solely
 attributed to the photooxidation of isoprene and naphthalenes in prior
 field studies (e.g., C5H8O7S and C7H6O4S). We highlight that the nighttime
 oxidation of thiophenes can directly produce gaseous oxygenated
 organosulfur compounds without external sulfur (e.g., sulfate), which is a
 previously unrecognized pathway that could contribute to the formation of
 urban atmospheric aerosols.
description: # Thiophenes as potential contributors to the formation of organosulfates
 and sulfonates in urban atmospheric aerosols
 [https://doi.org/10.5061/dryad.b5mkkwhnm](https://doi.org/10.5061/dryad.b5mkkwhnm) This dataset includes the chemical characterization results of organosulfates and sulfonates (OSs) from LC-ESI(−)-QQQ-MS, LC-ESI(−)-Q-ToFMS, and FIGAERO-ToF-CIMS. #### Description of the data and file structure All the data files are named with experimental or technical details, categorized by their prefix, as shown below. m/z ratio stands for mass-to-charge ratio. Ion intensity- the number of ions (counts) detected over time. (1)   FIGAERO-CIMS_: aerosol-phase mass spectrum from FIGAERO-ToF-CIMS. For example, “FIGAERO-CIMS_MassSpec_Thiophene SOA_aerosol phase.txt” means the data of aerosol-phase mass spectrum of the thiophene SOA samples (first column: *m/z*; second column: ion intensity). (2)   MassSpec_: background-subtracted ESI(−) mass spectrum of the precursor ions. For example, “MassSpec_0.5-2 min_precursor ions for mz 97_Thiophene SOA.txt” means the data of ESI(−) mass spectrum (averaged in the LC retention time of 0.5-2 min) of the precursor ions for *m/z* 97 from the thiophene SOA samples (first column: *m/z*; second column: ion intensity). (3)   Tandem MS_: background-subtracted tandem MS spectrum. For example, “Tandem MS_C4H6O5S.txt” means the data of the tandem MS spectrum of C4H6O5S (first column: index; second column: *m/z*; third column: ion intensity). (4)   TIC product ion_: background-subtracted total ion chromatogram of the product ion. For example, “TIC product ion_97_Thiophene SOA.txt” means the data of total ion chromatogram of the product ion *m/z* 97 from the thiophene SOA samples (first column: index; second column: retention time (min); third column: ion intensity). (5)   TimeSeries_: gas-phase chemical characterization from the FIGAERO-ToF-CIMS. For example, “TimeSeries_C4H4O3SI-_Thiophene_gas phase.txt” means the data of gas-phase C4H4O3SI- intensity in the thiophene oxidation experiments (first column: experimental time; second column: C4H4O3SI- intensity).