Plasticizer Tandem Mass Spectral Library: APCI-timsTOF Measurements

This tandem mass spectral library comprises spectra for 91 plasticizers sourced from the Scientific Polymer Products Inc. Plasticizer Kit‡. Nineteen supplementary spectra are also included from the NIST Mass Spectral Library for a total of 96 spectra representing 91 unique plasticizers. Analysis was conducted using atmospheric pressure chemical ionization (APCI) on a Bruker timsTOF Pro mass spectrometer, utilizing a VIP-HESI-APCI electrospray source (Bruker, Billerica, Massachusetts).  The sample list is in the file SampleDetails.csv. All analytes were prepared at concentrations of approximately 0.05 g/L in a methanol/water/formic acid (98:2:0.1, v/v/v) solution. Spectra were acquired in positive mode. To facilitate infusion durations sufficient to acquire hundreds of spectra necessary to generate high-quality consensus spectra [1], a 100 μL sample loop was used in conjunction with a C18 cartridge in the flow path. This configuration increased back pressure to ensure optimal ionization efficiency. While MS/MS fragmentation was measured across various collision energies, the library provides a representative spectrum for each compound at an intermediate energy, typically yielding 50% to 95% fragmentation of the precursor ion. The timsTOF resolution for MS/MS was 50,000. N2 gas (99.999%) was used as the collision gas. For comparative reference, the library includes supplemental spectra from alternative platforms: Orbitrap Fusion Lumos (2 compounds), Agilent QTOF (3 compounds), and Finnigan Orbitrap (14 compounds). The MS setting is provided with the raw data. Specific information on the sampling conditions for each spectra is included in the file SampleDetails.csv.