A high-resolution Orbitrap Mass spectral library for trace volatile compounds in fruit wines

Abstract

The overall aroma is an important factor of the sensory quality of fruit wines, which attributed to hundreds of volatile compounds. However, the qualitative determination of trace volatile compounds is considered to be very challenging work. GC-Orbitrap-MS with high resolution and high sensitivity provided more possibilities for the determination of volatile compounds, but without the high-resolution mass spectral library. For accuracy of qualitative determination in fruit wines by GC-Orbitrap-MS, a high-resolution mass spectral library, including 76 volatile compounds, was developed in this study. Not only the HRMS spectrum but also the exact ion fragment, relative abundance, retention indices (RI), CAS number, chemical structure diagram, aroma description and aroma threshold (ortho-nasally) were provided and were shown in a database website (Food Flavor Laboratory, http://foodflavorlab.cn/). HRMS library was used to successfully identify the volatile compounds mentioned above in 16 fruit wines (5 blueberry wines, 6 goji berry wines and 5 hawthorn wines). The library was developed as an important basis for further understanding of trace volatile compounds in fruit wines.

Volatilomics of Fruit Wines

“…Less commonly used detectors, such as flame detectors, can be employed to evaluate specific wine components. For instance, photometry (FPD) and pulsed flame photometry (PFPD) can be used to identify sulphur compounds, while nitrogen–phosphorous detection (NPD) can be used to determine pyrazides from wood [ 165 ].…”

“…The utilisation of high-resolution mass spectrometry with quadrupole time-of-flight measurement (Q-TOF-MS) enables the attainment of an enhanced resolution and sensitivity in chromatographic measurements [ 154 , 156 ]. The development of this technology is the Orbitrap-MS, which allows one to achieve a sensitivity at the femtogram level and which can be an excellent method for determining volatile aromatic compounds in fruit wines [ 165 ].…”

“…Differences in fragment ions and ion abundances were observed between the high-resolution mass spectra obtained with GC-Orbitrap-MS and the low-resolution mass spectra obtained with GC-Quadrupole-MS, resulting in qualitative inaccuracy. To ensure accurate identification, it is necessary to establish high-resolution spectra (HRMS) of aromatic compounds analysed by GC-Orbitrap-MS [ 165 ].…”

Characterization of the Universal Flavor in Chinese Butter Hotpot by Multiple Mass Spectrometry Detection Technology

“…By comparison, GC-Q-TOF/ MS and GC-Orbitrap-MS have the advantage of working with a high resolving power and mass accuracy and are suitable for the exploration of unknown favor compounds. Both methods have been extensively used to reveal the favor constituents of ham [10], wines [11], and so on. Terefore, the characterization of the favor of hotpots is afected by some factors and detection methods; meanwhile, the uniform standards for butter hotpots' sensory evaluation and awareness of key aroma compounds are still unclear so far.…”