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. 2022 Aug 13;9:496. doi: 10.1038/s41597-022-01594-x

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

Yaran Liu 1,#, Na Li 1,#, Xiaoyao Li 2,#, Wenchao Qian 1, Jiani Liu 1, Qingyu Su 1, Yixin Chen 1, Bolin Zhang 1, Baoqing Zhu 1,✉, Jinxin Cheng 3,✉
PMCID: PMC9376066  PMID: 35963960

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.

Subject terms: Agriculture, Inorganic chemistry

Measurement(s) volatile compounds
Technology Type(s) GC-Orbitrap-MS
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Background & Summary

Among the hundreds of volatile compounds detected in fruit wines, only a small percentage of them could play key roles in the contribution of characteristic aroma1. Currently, the gas chromatograph-mass spectrometer has been widely used for the identification and quantification of aroma compounds. The quadrupole mass spectrometer (qMS) could be the most common mass spectrometer for analysis2–6. However, some trace analytes were difficult to be detected using qMS due to their low resolution and sensitivity4,7–12. These trace compounds needed to be identified by other detectors. The aldehydes and ketones could be detected in Syrah wines13 and model wine solution by flame ionization detector (FID)14,15. The flame photometry (FPD) was used to identify sulfur compounds in Cabernet Sauvignon wines16,17. Besides, sulphur chemiluminescence (SCD)13,18,19 and pulsed flame photometry (PFPD)20,21 also could be used for the analysis of sulfur compounds in grape wines. The pyrazines could be identified in wines22 and oak woods23 by nitrogen-phosphorous detection (NPD). The triple-quadrupole mass spectrometer (QqQ-MS) in selected-reaction-monitoring (SRM) could identify lactones24, terpenes25 and sulfur compounds26 in wines. Thus, multiple methods had to be used for the detection of various aroma compounds14,16. Meanwhile, the use of multiple instruments is time-consuming and costly. And it is also difficult to have so many instruments in a same laboratory. And it is an urgent challenge to identify trace aroma volatile compounds mentioned above simply and effectively in fruit wines.

In recent years, high-resolution mass spectrometry, such as quadrupole-time-of-flight-MS (Q-TOF), could improve the accuracy of identification22,23,27. Since Orbitrap-MS technology invented by Alexander Makarov was first commercially available in 2005, this new technique of high resolution and high sensitivity mass spectrometry has been shown great advantages for qualitative and quantitative analysis of compounds28–30, and therefore many studies have been focused on metabolomics using liquid chromatography coupling31–34. After GC was coupled with Orbitrap-MS in 2015, its resolution could reach 60,000 (219 m/z, FWHM), mass accuracy could reach 1 ppm, and sensitivity could reach femtogram level, which provided more possibilities to advance the depth and breadth of GC-MS technology35,36. At present, GC-Orbitrap-MS began to be used to detect pesticide residues37, nitrosamines in children’s products38, persistent organic pollutants in the environment39, soluble and extractable substances in package materials40, stimulants and banned substances in urine41 and metabonomics42. GC-Orbitrap-MS can provide accurate qualitative quantification of benzene compounds in chili peppers43. In summary, the GC-Orbitrap-MS could be a potential technique for the determination of aroma volatile compounds in fruit wines due to its high resolution and high sensitivity.

At present, the NIST library is widely used for the identification of aroma volatile compounds analyzed by gas chromatography-mass spectrometry7,8,44,45. However, the mass spectrums in the NIST library were mostly obtained by low-resolution mass spectrometry. There were differences in ion fragments and ion abundance between high-resolution mass spectrums obtained by GC-Orbitrap-MS and low-resolution mass spectrums obtained by GC-Quadrupole-MS46, which led to the qualitative inaccuracy. The high-resolution mass spectrometry (HRMS) spectrums of aroma compounds analyzed by GC-Orbitrap-MS need to be established for accurate identification. In addition, the basic information of aroma compounds, such as CAS number, chemical structure diagram, aroma description and aroma threshold (ortho-nasally), need to be acquired by a large collection of literature. Thus, there is an urgent need to establish a library of HRMS spectrum and basic information to facilitate analyzing and consulting by scholars all over the world.

Methods

Overview of the experimental design

Materials and methods

Chemical and reagents

The information of standards was shown in Table 1. The individual stock solution of each standard is dissolved in ethanol and stored at −20 °C.

Table 1.

The information of standards used in this study.

Compounds CAS No. Purity Manufacturer Formula RI Contenth/μg.L−1
Ester
Ethyl butanoate 105-54-4 ≥99.5% Aladdinb C6H12O2 1065 10020
Ethyl 2-methylbutanoate 7452-79-1 >98.0% Aladdin C7H14O2 1077 5030
Ethyl isovalerate 108-64-5 >99.0% Adamasc C7H14O2 1093 11050
Isoamyl acetate 123-92-2 ≥99.5% Macklin C7H14O2 1139 11390
Methyl caproate 106-70-7 >99.0% Macklin C7H14O2 1200 5120
Ethyl hexanoate 123-66-0 >99.0% Aladdin C8H16O2 1243 30300
Ethyl heptanoate 106-30-9 ≥99.5% Macklin C9H18O2 1340 5050
Ethyl lactate 97-64-3 ≥99.0% Macklin C5H10O3 1350 50810
Heptyl acetate 112-06-1 ≥98.0% TCI C9H18O2 1380 3280
Methyl octanoate 111-11-5 ≥99.0% Adamas C9H18O2 1394 2000
Ethyl caprylate 106-32-1 >99.0% Aladdin C10H20O2 1439 29670
Ethyl 3-hydroxybutyrate 5405-41-4 >99.0% Macklin C6H12O3 1511 15170
Ethyl nonanoate 123-29-5 ≥95.0% Macklin C11H22O2 1521 7250
Ethyl 2-hydroxy-4-methylpentanoate 10348-47-7 ≥98.0% Aladdin C8H16O3 1525 10180
Ethyl caprate 110-38-3 >99.0% Macklin C12H24O2 1572 20980
Ethyl succinate 123-25-1 ≥99.5% Macklin C8H14O4 1592 50360
Methyl salicylate 119-36-8 ≥99.5% Macklin C8H8O3 1675 4760
Ethyl benzeneacetate 101-97-3 ≥99.5% Aladdin C10H12O2 1689 1940
Ethyl salicylate 118-61-6 >99.0% Aladdin C9H10O3 1710 5480
Ethyl hydrocinnamate 2021-28-5 >98.0% TCId C11H14O2 1785 12040
Ethyl cinnamate 103-36-6 >98.0% Adamas C11H12O2 2031 5040
Monoethyl succinate 1070-34-4 >95.0% Aladdin C6H10O4 2308 11020
Carbonyl compounds
(E)-2-Hexenal 6728-26-3 >98.0% Aladdin C6H10O 1329 7120
(E)-2-Heptenal 18829-55-5 >95.0% Aladdin C7H12O 1362 6530
(E)-2-Octenal 2548-87-0 >95.0% Macklin C8H14O 1432 1900
(E,E)-2,4-Heptadienal 4313-03-5 >90.0% Macklin C7H10O 1498 10220
(E,Z)-2,6-Nonadienal 557-48-2 ≥95.0% Aladdin C9H14O 1545 4160
Benzeneacetaldehyde 122-78-1 >95.0% Macklin C8H8O 1574 5720
High alcohols
Isobutanol 78-83-1 ≥99.5% Aladdin C4H10O 1112 20620
Isoamylol 123-51-3 ≥99.5% Aladdin C5H12O 1217 78820
1-Pentanol 71-41-0 ≥99.5% Macklin C5H12O 1259 6340
2-Heptanol 543-49-7 >98.0% Aladdin C7H16O 1327 8700
3-Octenol 3391-86-4 >98.0% Aladdin C8H16O 1456 3220
1-Heptanol 111-70-6 >95.0% Macklin C7H16O 1460 5490
2-Nonanol 628-99-9 ≥98.0% Aladdin C9H20O 1511 3240
1-Octanol 111-87-5 ≥99.5% Macklin C8H18O 1532 9060
2-Phenylethanol 60-12-8 ≥99.5% Aladdin C8H10O 1817 50690
2-Phenoxyethanol 122-99-6  ≥ 99.5% Macklin C8H10O2 2043 9900
Lactone
γ-Octalactone 104-50-7 >98.0% Sigma-Aldrich C11H20O2 1814 4140
δ-Octalactone 698-76-0 >98.0% Sigma-Aldrich C8H14O2 1862 3480
γ-Nonalactone 104-61-0 >98.0% Sigma-Aldrich C8H14O2 1925 3260
Pantolactone 599-04-2 >99.0% Sigma-Aldrich C6H10O3 1935 19860
γ-Decalactone 706-14-9 >98.0% Sigma-Aldrich C10H18O2 2041 3700
Sotolon 28664-35-9 >97.0% Sigma-Aldrich C6H8O3 2108 4980
γ-Undecalactone 104-67-6 >98.0% Sigma-Aldrich C11H20O2 2161 3520
Acid
Butanoic acid 107-92-6 ≥99.5% Sigma-Aldrich C4H8O2 1574 30960
Hexanoic acid 142-62-1 ≥99.5% Macklin C6H12O2 1762 25780
Ethylhexanoic acid 149-57-5 ≥99.9% Aladdin C8H16O2 1860 10090
Octanoic acid 124-07-2 ≥99.5% Aladdin C8H16O2 1973 56880
Decanoic acid 334-48-5 >99.0% Aladdin C10H20O2 2190 20170
Benzoic acid 65-85-0 ≥99.9% Aladdin C7H6O2 2378 11630
Pyrazine
3-Isopropyl-2-methoxypyrazine 25773-40-4 >97.0% Sigma-Aldrich C8H12ON2 1435 1280
2-sec-Butyl-3-Methoxypyrazine 24168-70-5 >99.0% Sigma-Aldrich C9H14ON2 1453 980
5-Ethyl-2,3-dimethylpyrazine 15707-34-3 >98.0% Sigma-Aldrich C8H12N2 1459 2230
2-Isobutyl-3-methoxypyrazine 24683-00-9 >99.0% Sigma-Aldrich C9H14ON2 1513 1490
Acetylpyrazine 22047-25-2 >97.0% Sigma-Aldrich C6H6N2O 1565 2010
Furan
Furfural 98-01-1 >99.0% Sigma-Aldrich C5H4O2 1472 5250
Acetylfuran 1192-62-7 >99.0% Sigma-Aldrich C6H6O2 1505 9840
5-Methylfurfural 620-02-0 >99.0% Sigma-Aldrich C6H6O2 1540 1740
Ethyl 2-furoate 614-99-3 >99.0% Sigma-Aldrich C7H8O3 1565 4250
Furfuryl alcohol 98-00-0 >98.0% Sigma-Aldrich C5H6O2 1585 10820
5-Hydroxymethylfurfural 67-47-0 >99.0% Sigma-Aldrich C6H6O3 2415 20050
Terpenes
D-Limonene 5989-27-5 ≥99.0% TCI C10H16 1203 1860
Terpinolene 586-62-9 >90.0% TCI C10H16 1284 2330
β-Linalool 78-70-6 >98.0% Macklin C10H18O 1527 2410
Citronellyl acetate 150-84-5 ≥95.0% Aladdin C12H22O2 1583 3180
β-Ionone 14901-07-6 >97.0% Aladdin C13H20O 1833 1560
Benzene
o-Xylene 95-47-6 ≥99.0% Macklin C8H10 1192 1520
Styrene 100-42-5 ≥99.5% Macklin C8H8 1264 2190
p-Cymene 99-87-6 ≥99.5% Macklin C10H14 1273 2900
Naphthalene 91-20-3  ≥ 99.5% Macklin C10H8 1635 2070
Volatile phenol
4-Methylguaiacol 93-51-6 >99.0% Sigma-Aldrich C8H10O2 1860 2820
o-Cresol 95-48-7 >99.0% Sigma-Aldrich C7H7O 1913 4980
4-Propylguaiacol 2785-87-7 >99.0% Sigma-Aldrich C10H14O2 2011 5370
4-Vinylphenol 2628-17-3 >95.0% Sigma-Aldrich C8H8O 2306 2540
Sulfide
3-(Methylthio)propanol 505-10-2 ≥99.0% Macklin C4H10OS 1618 6600
Internal standard
4-Methyl-2-pentanol 108-11-2 ≥98.0% CNWf C6H14O 1065 1000
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aShanghai Macklin Biochemical Co., Ltd (Shanghai, China).

bAladdin Bio-Chem Technology (Shanghai, China).

cAdamas Reagent, Co., Ltd. (Shanghai, China).

dTCI Development Co., Ltd. (Shanghai, China).

eSigma-Aldrich (St. Louis, MO, USA).

fCNW Technologies GmbH (Duesseldorf, Germany).

gBide Pharmatech Ltd. (Shanghai, China).

hThe contents of spiked standard mixtures used in direct liquid introduction method.

Wine Samples collection

Three kinds of commercial fruit wines (blueberry wine, B, goji berry wine, G and hawthorn wine, H) purchased from retail stores in China were used for the establishment of HRMS library. All blueberry samples were with an alcohol content of 12% v/v (percent by volume). Three blueberry wines were received from Beiyushidai, including blueberry dry wine produced in 2019 (B1) and 2017 (B2) and blueberry semi-dry wine produced in 2019 (B3). A blueberry dry wine (B4) was produced by Shenghua in 2019. Another blueberry dry wine (B5) produced in 2019 was provided by Yicunshanye. Goji berry semi-dry wine (G1) was produced by Ningxiahong in 2019, with an alcohol content of 7% v/v. Four batches of goji berry dry wine (G2-G5) produced by Senmiao in 2017 were with an alcohol content of 11% v/v. G6 was made by our laboratory in 2016 with an alcohol content of 11% v/v. All hawthorn wine samples were semi-dry wines from Shengbali. H1 and H2 produced in 2019 were with an alcohol content of 12% v/v. The other H3-H5 were produced in 2020 with an alcohol content of 13% v/v from Shengbali.

Preparation of the spiked mixture

The direct liquid introduction method was used to determine the mass spectral information of the target compound. The standard mixtures (Mixture 1 with 24 esters, Mixture 2 with 6 carbonyl compounds and 8 lactones and 6 acids, Mixture 3 with10 high alcohols and 6 furans and 5 pyrazines, Mixture 4 with 5 terpenes and 4 benzenes and 4 volatile phenols and 1 sulfide) were prepared to extract. The mother solution of each compound was dissolved in ethanol at higher concentration. Each standard mixtures were mixed by the mother solution of compounds according to the concentrations (Table 1).The standard mixtures were diluted with dichloromethane to volume in a 10-mL volumetric flask. 1 μL of each mixture was injected. The split mode was applied with a split ratio of 10:1. The liquid injection was performed using the TriPlus RSH autosampler (Thermo Fisher Scientific, Bremen, Germany).

Extraction of volatile compounds in wine samples

Headspace solid-phase microextraction (HS-SPME) was used to extract the volatile compounds from fruit wines. 5 mL of wine samples mixed with 1.00 g NaCl and 10 μL of internal standard (1.077 g/L 4-methyl-2-pentanol) were prepared in a 20 mL glass vial. The sample vials were stirred and heated at 60 °C for 30 min. Then the preconditioned fiber (50/30 μm Divinylbenzene/Carboxen/Polydimethylsiloxane (DVB/CAR/PDMS)) was used to absorb the volatile compounds in the headspace of the sample via for 30 min at 60 °C. After absorption, the fiber was inserted into the GC injection port for desorbing at 250 °C for 10 min. Two technical replicates were performed for each sample. Automatic headspace solid-phase microextraction was performed on the TriPlus RSH autosampler.

GC-Orbitrap-MS analysis

A Thermo Scientific Trace 1300 gas chromatography equipped with a Thermo Scientific Q-Exactive Orbitrap mass spectrometer (GC-Orbitrap MS, Thermo Scientific, Bremen, Germany) was used for detection. The spiked mixture was performed under the following GC-Orbitrap-MS conditions. A TG-WAXMS 30 m × 0.25 mm × 0.25 μm (Thermo Scientific, Bremen, Germany) was used to separate analytes. Helium was used as the carrier gas (1.2 mL/min). The oven temperature program was set as follows: 40 °C held for 5 min, then heated to 180 °C at 3 °C/min, finally increased from 180 °C to 240 °C at 30 °C/min and hold 15 min. The wine samples were performed under the following GC-Orbitrap-MS conditions. A DB-WAX 30 m × 0.25 mm × 0.25 μm (J&W Scientific, Folsom, CA, USA) was used to separate the volatile compounds under a 1.2 mL/min flow rate of helium (carrier gas).The oven temperature program was set as follows: 40°C held for 5 min, then heated to 180°C at 3 °C /min, finally increased from 180 °C to 250 °C at 30 °C/min and hold 10 min.

The Orbitrap-MS operated in full-scan MS acquisition mode (m/z 33–350). The ion source was maintained at 280 °C with an MSD transfer line temperature of 230 °C. Positive ion-electron ionization (EI) was used at 70 electron volts (eV) in Orbitrap-MS.

Identification of the compounds

Retention indices (RI) were calculated from the retention times of C6-C24 n-alkanes under the same chromatographic and mass spectrometric conditions. The high-solution mass spectrums of volatile compounds were collected in different standard mixtures. Then, the qualitative determination of target compounds in fruit wines was performed by the match of the retention time and ion fragments in samples and standards.The experimental design and analysis pipeline are shown in Fig. 1.

Fig. 1.

Fig. 1

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Flowchart of the experimental design.

Data Records

A total of 36 original data files were stored in MetaboLights47, including 4 standard mixtures and 32 wine samples (two technical replicates).

Technical Validation

Two technical replicates were performed on each wine sample. The qualitative determination of target volatile compounds in fruit wines was shown in Table 3.

Table 3.

The qualitative determination of target volatile compounds in goji berry wines, blueberry wines and hawthorn wines.

Compounds B1 B2 B3 B4 B5 G1 G2 G3 G4 G5 G6 H1 H2 H3 H4 H5
Ester
Ethyl butanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl 2-methylbutanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl isovalerate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Isoamyl acetate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Methyl caproate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl hexanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl heptanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl lactate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Heptyl acetate √ √ √ √ √ √ √ √ √ √ nd √ nd nd nd nd
Methyl octanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl caprylate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl 3-hydroxybutyrate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl nonanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl 2-hydroxy-4-methylpentanoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl caprate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl succinate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Methyl salicylate √ √ √ √ √ √ √ √ √ √ √ √ √ √ nd √
Ethyl benzeneacetate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl salicylate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl hydrocinnamate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl cinnamate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Monoethyl succinate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Carbonyl compounds
(E)-2-Hexenal √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
(E)-2-Heptenal √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
(E)-2-Octenal √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
(E,E)-2,4-Heptadienal √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
(E,Z)-2,6-Nonadienal √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Benzeneacetaldehyde √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
High Alcohols
Isobutanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Isoamylol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
1-Pentanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
2-Heptanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
3-Octenol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
1-Heptanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
2-Nonanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
1-Octanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
2-Phenylethanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
2-Phenoxyethanol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Lactone
γ-Undecalactone √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
δ-Octalactone √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
γ-Octalactone √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Pantolactone √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
γ-Decalactone √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Sotolon √ √ √ √ nd nd √ nd nd √ nd nd nd nd nd nd
γ-Nonalactone √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Acid
Butanoic acid √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Hexanoic acid nd √ nd √ √ √ √ √ √ √ √ √ √ √ √ √
Ethylhexanoic acid nd √ nd √ √ √ √ √ √ √ √ √ √ √ √ √
Octanoic acid √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Decanoic acid √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Benzoic acid √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Pyrazine
3-Isopropyl-2-methoxypyrazine √ √ √ √ √ √ √ √ √ nd √ √ √ √ nd √
2-sec-Butyl-3-Methoxypyrazine √ √ √ √ nd √ √ nd √ nd nd √ √ nd √ √
5-Ethyl-2,3-dimethylpyrazine √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
2-Isobutyl-3-methoxypyrazine √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Acetylpyrazine nd nd √ √ nd nd √ √ √ nd nd √ √ √ √ √
Furan
Furfural √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Acetylfuran √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
5-Methylfurfural √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Ethyl 2-furoate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Furfuryl alcohol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
5-Hydroxymethylfurfural √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Terpenes
D-Limonene √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Terpinolene √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ nd
β-Linalool √ √ √ √ nd nd √ √ √ √ nd nd nd nd √ nd
Citronellyl acetate √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
β-Ionone √ √ √ nd √ √ √ √ √ √ √ √ nd √ nd √
Benzene
o-Xylene nd nd nd nd nd nd nd nd √ nd nd nd nd √ √ √
Styrene √ √ √ √ √ √ √ √ √ √ √ √ nd √ √ √
p-Cymene √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Naphthalene √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
Volatile phenol
4-Methylguaiacol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
o-Cresol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
4-Propylguaiacol √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
4-Vinylphenol √ √ √ √ √ nd √ √ √ √ √ nd nd nd nd nd
Sulfide
3-(Methylthio)propanol √ √ √ nd √ √ √ √ √ √ √ √ √ √ √ √
Open in a new tab

‘B’ represent blueberry wine, ‘G’ represent goji berry wine, ‘H’ represent hawthorn wine.

Usage Notes

The HRMS library of volatile compounds was shown on the database website (http://foodflavorlab.cn/), including HRMS spectrum, exact ion fragment, relative abundance, RI, CAS number, chemical structure diagram, aroma description and aroma threshold (ortho-nasally). Table 1 showed CAS No., formula and RI of each target volatile compound. The information of standards and contents of spiked mixtures were shown in Table 1. Table 2 showed elemental composition judgments, exact ion fragments and error mass of each target volatile compound. Table 3 showed the qualitative determination of target volatile compounds in blueberry wine, goji berry wine and hawthorn wine. Figure 2 showed the web page of the database website (http://foodflavorlab.cn/) including the home page, upload page, search page and result page. Figure 3 showed the page view (PV) of the database website (http://foodflavorlab.cn/) from Nov. 2020 to May. 2022.

Table 2.

The qualitative and quantitative information of target volatile compounds.

Compounds Precursor ions Quantifier ions Qualifier ions
Exact mass (m/z) Molecular formula Error mass (ppma) Exact mass (m/z) Molecular formula Error mass (ppm) Exact mass (m/z) Molecular formula Error mass (ppm)
Ester
Ethyl butanoate 43.05422 C3H7 −0.99526 88.05202 C4H8O2 0.7668
Ethyl 2-methylbutanoate 74.03639 C3H6O2 0.2198 102.0677 C5H10O2 0.41588
Ethyl isovalerate 57.06997 C4H9 0.34743 61.0285 C2H5O2 0.15943
Isoamyl acetate 43.01782 C2H3O −1.06298 55.05433 C4H9 0.6148
Methyl caproate 43.01782 C2H3O −0.70828 74.03639 C3H6O2 0.52895
Ethyl hexanoate 43.05422 C3H7 −0.99526 73.02851 C3H5O2 0.70783
Ethyl heptanoate 73.02854 C3H5O2 0.49889 88.05192 C4H8O2 0.42009
Ethyl lactate 45.03354 C2H5O 1.30819 56.0621 C4H8 0.9174
Heptyl acetate 43.01778 C2H3O −0.17621 70.07773 C5H10 0.8118
Methyl octanoate 43.01782 C2H3O −0.70828 74.03639 C3H6O2 0.73505
Ethyl caprylate 73.02845 C3H5O2 −0.44136 101.05977 C5H9O2 −0.43741
Ethyl 3-hydroxybutyrate 43.01778 C2H3O −0.6196 71.01285 C3H3O2 1.29569
Ethyl nonanoate 73.02845 C3H5O2 −0.54583 101.05977 C5H9O2 −0.51291
Ethyl 2-hydroxy-4-methylpentanoate 69.06999 C5H9 0.12138 45.03355 C2H5O 1.22348
Ethyl caprate 73.02853 C3H5O2 0.39441 61.0285 C2H5O2 0.28445
Ethyl succinate 101.02348 C4H5O3 0.02484 73.02853 C3H5O2 0.60336
Methyl salicylate 152.04683 C8H8O3 0.22088 120.02077 C7H4O2 0.28082 92.02578 C6H4O 0.15454
Ethyl benzeneacetate 164.08322 C10H12O2 0.24546 91.05439 C7H7 −0.13544 136.05219 C8H8O2 0.66442
Ethyl salicylate 166.06245 C9H10O3 0.05133 120.02077 C7H4O2 0.40795 92.02578 C6H4O 0.15454
Ethyl hydrocinnamate 178.09898 C11H14O2 0.85652 104.06216 C8H8 0.34761 105.06997 C8H9 0.15241
Ethyl cinnamate 176.08331 C11H12O2 0.96579 131.04938 C9H7O 0.98604 103.05436 C8H7 0.62066
Monoethyl succinate 101.02348 C4H5O3 0.10036 73.02853 C3H5O2 0.60336
Carbonyl compounds
(E)-2-Hexenal 83.04919 C5H7O 0.17795 69.03339 C6H9O 0.46658
(E)-2-Heptenal 83.04919 C5H7O 0.54542 41.03839 C3H5 −3.22212
(E)-2-Octenal 83.04919 C5H7O 0.17795 41.03839 C3H5 −4.80235
(E,E)-2,4-Heptadienal 81.03347 C5H5O −0.26157 109.0647 C7H9O 0.11559
(E,Z)-2,6-Nonadienal 41.03839 C3H5 −4.33758 70.04136 C4H6O −0.48152
Benzeneacetaldehyde 120.05711 C8H8O 1.14129 91.05439 C7H7 0.61866 92.06208 C7H8 0.31004
High alcohols
Isobutanol 41.0384 C3H5 −4.52349 45.0336 C2H5O 2.32468
Isoamylol 57.0699 C4H9 0.41428 70.07784 C5H10 0.37632
1-Pentanol 57.06991 C4H9 0.54796 70.07784 C5H10 0.59406
2-Heptanol 45.03354 C2H5O 0.88465 83.08566 C6H11 0.5339
3-Octenol 57.03355 C3H5O 0.49786 85.06478 C5H9O 0.50696
1-Heptanol 43.05422 C2H3O −1.06298 70.07338 C5H10 0.48519
2-Nonanol 105.03364 C7H5O 0.74249 122.03642 C7H6O2 0.75852
1-Octanol 69.06999 C5H9 0.23184 55.05433 C4H7 0.3996
2-Phenylethanol 122.07275 C8H10O 1.06311 91.05439 C7H7 0.95382 92.06208 C7H8 −0.51868
2-Phenoxyethanol 108.05687 C7H8O −0.89706 94.04132 C6H6O 0.04701
Lactone
γ-Undecalactone 85.02853 C4H5O2 0.69766 95.0493 C6H7O 0.95817
δ-Octalactone 99.04407 C5H7O2 −0.11627 71.04915 C4H7O 0.74492
γ-Octalactone 85.02851 C4H5O2 −0.10989 57.03359 C3H5O 0.49786
Pantolactone 71.04915 C4H7O 0.10063 43.05414 C3H7 −2.23569
γ-Decalactone 85.02853 C4H5O2 0.1593 95.0493 C6H7O 0.47656
Sotolon 128.04693 C6H8O3 0.18604 83.04919 C5H7O 0.08357 55.05427 C4H7 0.81287
γ-Nonalactone 85.02851 C4H5O2 −0.02016 57.03359 C3H5O 0.36409
Acid
Butanoic acid 60.02063 C2H4O2 0.56154 73.02845 C3H5O2 0.39441
Hexanoic acid 73.02853 C3H5O2 0.18547 60.02069 C2H4O2 0.39361
Ethylhexanoic acid 73.02853 C3H5O2 0.18547 87.04422 C4H7O2 0.48125
Octanoic acid 73.02853 C3H5O2 0.18547 101.05988 C5H9O2 0.6195
Decanoic acid 73.02844 C3H5O2 0.49889 101.05976 C5H9O2 0.54401
Benzoic acid 122.03632 C7H6O2 0.75852 105.03364 C7H5O 0.66985 122.03642 C7H6O2 0.75852
Pyrazine
3-Isopropyl-2-methoxypyrazine 152.09455 C8H12ON2 0.50811 137.071 C7H9ON2 0.50114 124.06324 C6H8ON2 0.86187
2-sec-Butyl-3-Methoxypyrazine 166.10973 C9H14ON2 −1.99624 138.07886 C7H10ON2 0.56568 124.06321 C6H8ON2 0.75882
5-Ethyl-2,3-dimethylpyrazine 136.0996 C8H12N2 0.64728 135.0918 C8H11N2 0.714 121.07612 C7H9N2 −0.02603
2-Isobutyl-3-methoxypyrazine 166.11008 C9H14ON2 0.08705 124.0632 C6H8ON2 0.58057 95.06044 C5H7N2 −0.08289
Acetylpyrazine 122.04759 C6H6ON2 0.53454 94.0526 C5H6N2 0.35341 80.03695 C4H4N2 0.43185
Furan
Furfural 96.02053 C5H4O2 −0.84083 95.01279 C5H3O2 0.16541 39.02277 C3H3 −3.43066
Acetylfuran 110.03637 C6H6O2 0.42523 95.01281 C5H3O2 0.64721 43.01782 C2H3O −0.41717
5-Methylfurfural 110.03625 C6H6O2 −0.47613 109.02855 C6H5O2 0.68404 53.03864 C4H5 1.24689
Ethyl 2-furoate 140.04697 C7H8O3 0.56667 95.01279 C5H3O2 −0.07548 112.01554 C5H4O3 −0.07007
Furfuryl alcohol 98.03629 C5H6O2 0.01035 97.02851 C5H5O2 0.29686 81.0336 C5H5O 0.11503
5-Hydroxymethylfurfural 126.03131 C6H6O3 0.34424 97.02849 C5H5O2 0.29686 69.03357 C4H5O 0.5771
Terpenes
D-Limonene 136.1252 C10H16 1.65914 93.07005 C7H9 1.89353 121.10146 C9H13 1.60836
Terpinolene 136.12471 C10H16 0.4261 121.10132 C9H13 0.22236 93.06999 C7H9 0.25403
β-Linalool 93.07005 C7H9 0.41798 69.03339 C5H9 0.3423
Citronellyl acetate 81.06996 C6H9 0.00931 95.08559 C7H11 −0.17538
β-Ionone 177.12753 C12H17O 0.28057 178.13091 C12H17O −2.13518
Benzene
o-Xylene 106.07779 C8H10 −0.11101 91.05439 C7H7 0.03214 103.05429 C8H7 0.62066
Styrene 104.0621 C8H8 −0.09229 104.0621 C8H8 −0.09229 78.04652 C6H6 0.78457
p-Cymene 134.10954 C10H14 0.39181 119.0857 C9H11 0.05216 115.0543 C9H7 0.68855
Naphthalene 128.06218 C10H8 0.04416 128.06218 C10H8 0.04416 129.06557 C10H8 −3.16989
Volatile phenol
4-Methylguaiacol 138.06754 C8H10O2 0.04814 138.06754 C8H10O2 0.04814 123.04407 C7H7O2 −0.00386
o-Cresol 107.04918 C7H7O 0.20933 107.04918 C7H7O 0.20933 79.05427 C6H7 0.42305
4-Propylguaiacol 166.09877 C10H14O2 −0.18399 137.05968 C8H9O2 0.01147 122.03631 C7H6O2 0.19587
4-Vinylphenol 120.057 C8H8O 0.14583 120.057 C8H8O 0.14583 91.05425 C7H7 0.19972
Sulfide
3-(Methylthio)propanol 106.04483 C7H6O 3.52157 106.04483 C7H6O 3.52157 88.03425 C7H4 3.50426
Internal standard
4-Methyl-2-pentanol 45.03355 C2H5O 0.79994
Open in a new tab

appm means parts per million mass error.

Fig. 2.

Fig. 2

Open in a new tab

The web page of the database website (http://foodflavorlab.cn/) including the home page, upload page, search page and result page.

Fig. 3.

Fig. 3

Open in a new tab

The page view (PV) of database website (http://foodflavorlab.cn/).

Acknowledgements

The authors express gratitude to Shan Zengguang for his help to the database. This work was financially supported by the Fundamental Research Funds for the Central Universities (2021ZY65), Beijing Municipal Natural Science Foundation (6192017), Key R&D projects in China People’s Police University (ZDX202101) and R&D projects in Hebei Province (19275416D).

Author contributions

Y.R.L. designed the experiments and wrote the manuscript. N.L. collected the basic information of volatile compounds. X.Y.L. build the database website. W.C.Q. and J.N.L. analyzed the data of GC-Orbitrap-MS. Q.Y.S. and Y.X.C. performed the GC-Orbitrap-MS experiment. B.L.Z., B.Q.Z. and J.X.C. review the manuscript. B.Q.Z. and J.X.C. supported the funding acquisition. B.Q.Z. designed the experiments. J.X.C. supervised the study.

Code availability

The Processing setup, Quan browser and Qual browser (Thermo Fisher Scientific, Les Ulis, France) in Xcalibur version 4.1 and Thermo Scientific TraceFinder (version 4.1) were used for collecting the HRMS library of volatile compounds. The structures of the volatile compounds were drawn using ChemDraw Professional 17.0 (Cambridgesoft, USA). High-resolution mass spectrums are plotted using Python (version 3.7).

Competing interests

The authors declare no competing interests.

Footnotes

Publisher’s note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

These authors contributed equally: Yaran Liu, Na Li, Xiaoyao Li.

Contributor Information

Baoqing Zhu, Email: zhubaoqing@bjfu.edu.cn.

Jinxin Cheng, Email: chengjx063@163.com.

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Associated Data

This section collects any data citations, data availability statements, or supplementary materials included in this article.

Data Citations

  1. Liu Y, 2021. A high-resolution Orbitrap Mass spectral library for trace volatile compounds in fruit wines. MetaboLights. MTBLS3840 [DOI] [PMC free article] [PubMed]

Data Availability Statement

The Processing setup, Quan browser and Qual browser (Thermo Fisher Scientific, Les Ulis, France) in Xcalibur version 4.1 and Thermo Scientific TraceFinder (version 4.1) were used for collecting the HRMS library of volatile compounds. The structures of the volatile compounds were drawn using ChemDraw Professional 17.0 (Cambridgesoft, USA). High-resolution mass spectrums are plotted using Python (version 3.7).

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