Database for accurate EI-MS spectra for volatile compounds identified in e-liquids for e-cigarettes

  1. Isaac, Rodriguez 1
  2. Golpe, Cobo 1
  3. María, Ramil 2
  1. 1 Universidade de Santiago de Compostela, SPAIN
  2. 2 Universidade de Santiago de Compostela
    info

    Universidade de Santiago de Compostela

    Santiago de Compostela, España

    ROR https://ror.org/030eybx10

Editor: Zenodo

Ano de publicación: 2023

Tipo: Dataset

CC BY 4.0

DOI: 10.5281/ZENODO.7738078 lock_openAcceso aberto editor

Resumo

Database of accurate EI-MS spectra, recorded using a GC-EI-TOF-MS instrument, for volatile and semi-volatile compounds tentatively identified in diluted e-liquids for e-smoking. Tentative identifications were based on normalized spectral matches above 75 (0-100 scale) with the low resolution NIST17 database, linear retention index differences between 50 units compared to literature values for semipolar (HP5-type) and Carbowax columns, and mass errors lower than 50 ppm for a minimum of two relevant ions in the spectra of each compound. The database can be used in combination with Library Editor software, included in MassHunter software. Experimental spectra were obtained after spectral deconvolution of GC-MS records for 1:100 diluted commercially available e-liquids