How high‐resolution mass spectrometry can help for the accurate quantification of difficult fragrance allergens

Abstract

Two high‐resolution mass spectrometers (HRMS) with different analyzer technology, Orbitrap and hybrid quadrupole time‐of‐flight (QTOF), were compared with a low‐resolution mass spectrometer, quadrupole, to analyse a set of 35 difficult allergens. These difficult allergens are commonly coeluted fragrance allergens with matrix compounds, using standard gas chromatography‐mass spectrometer conditions, from the extended list of the Scientific Committee on Consumer Safety (SCCS). Although the fundamental role of chromatographic separation has been demonstrated many times, the aim of this work is to demonstrate the benefits of high‐resolution. The added value of high‐resolution was illustrated in both a qualitative and a quantitative way. For qualitative aspect, the high resolution extracted ion signals of these two detectors were compared with the low‐resolution extracted ion signals. About 50% of the coeluted cases observed with the low‐resolution detector are easily resolved by the two high‐resolution detectors. For the quantitative aspect, an accuracy profile methodology and a performance metric were used to propose an overall evaluation. The Orbitrap mass spectrometer demonstrated a better overall performance, while the QTOF presented similar or even lower quantification performances than the quadrupole on the set of analysed fragrances.

Collaborative validation of the quantification method for 57 allergens in ready to inject fragrance samples

“…For the interpretation of accuracy profiles, the metric introduced by Remy et al was used. 12 For each compound, an arbitrary score was attributed to its accuracy profile. This score corresponded to the percentage of the tolerance interval within the acceptance limit.…”

“…In that way, two‐dimensional approaches, comprehensive gas chromatography (GCxGC) and heart‐cutting (GC–GC) methods were investigated and proved to be sensitive and reliable enough to achieve the 10 mg/kg concentration level for rinse‐off products 5–8 . Also, the use of triple quadrupole detectors, or high resolution mass detectors (Time of Flight, TOF or Orbitrap), in combination or not with the previous two‐dimensional approaches, have been described to facilitate routine analyses 9 or to help resolving the most difficult cases of coelutions 10–12 …”

“…[5][6][7][8] Also, the use of triple quadrupole detectors, or high resolution mass detectors (Time of Flight, TOF or Orbitrap), in combination or not with the previous two-dimensional approaches, have been described to facilitate routine analyses 9 or to help resolving the most difficult cases of coelutions. [10][11][12] In November 2016, the working group CEN/TC 347/WG4 'Fragrance and colophony' launched a new work item entitled 'Method for Analysis of Allergens -Quantification of an extended list of suspected allergens in ready to inject fragrance materials by gas chromatography and mass spectrometry'. The aim of this group was to deliver a CEN standard available for a wide range of laboratories linked to the proposed future European regulation.…”

State‐of‐the‐art and challenges in the analysis of renewable gases

“…Actual trends promote the use of high-resolution MS (HRMS) in many fields [68]. Yet, this general trend is not followed concerning bio-sourced gas analysis.…”

Detection of Counterfeit Perfumes by Using GC-MS Technique and Electronic Nose System Combined with Chemometric Tools

“…Conventionally, traditional analytical methods have been used to analyze the volatile organic compounds emitted by these complex fragrances, such as gas chromatography-mass spectrometry (GC-MS) [ 5 , 6 , 7 , 8 , 9 ]. More recently, direct infusion electrospray ionization (ESI-MS) [ 10 ], room temperature sonic spray ionization (EASI-MS) [ 11 ], and extractive electrospray mass spectrometry (EESI-MS) [ 12 ] have been applied to classify fragrances and identify fraudulent samples.…”