LC-MS/MS-QTOF dataset of chemical compounds detected in honey samples from Bali and Lombok, Indonesia

doi:10.21203/rs.3.rs-3456469/v1

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LC-MS/MS-QTOF dataset of chemical compounds detected in honey samples from Bali and Lombok, Indonesia

https://doi.org/10.21203/rs.3.rs-3456469/v1

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Objective Honey production is susceptible to manipulation by unscrupulous sellers, making honey authentication crucial to prevent fraud. The process of authenticating honey often necessitates the use of various analytical techniques, such as identifying the chemicals present in honey through LC-MS/MS QTOF systems. Therefore, determining the chemical composition in honey is of utmost importance for verifying the authenticity of honey, particularly in the analysis of chemical compound composition from selected location of Bali and Lombok. These samples have not been previously examined using untargeted approaches, representing a novel investigation in this region.

Data Description This dataset constitutes a comprehensive compilation of chemical compounds identified in honey samples collected from Bali and Lombok. Employing an untargeted analytical approach, a diverse array of chemical compounds commonly encountered in honey from this geographic region was detected. The dataset includes information regarding compound nomenclature, mass-to-charge ratios, retention times, as well as results from extensive database searches. Collectively, these data afford in-depth insights into the compositional profile of honey samples from this specific geographical area.

Honey

Bali

Lombok

Mass spectrometry

LC-MS/MS QTOF

The predominant bee species in Indonesia, namely Apis mellifera, Apis cerana, Apis dorsata, and Trigona species (stingless bee), are known for their high honey production throughout the country. Indonesia, particularly in regions like Bali and Lombok, is renowned for its rich biodiversity, providing abundant opportunities for these bee species to forage for nectar. This abundance of diverse plant species contributes to the high-quality honey they produce. This research analyzes the chemical compositions in wild honey samples collected from Bali and Lombok. The primary objective is to identify the specific chemical compounds within honey samples obtained from distinct regions of Bali and Lombok. In this study, two honey samples were collected from different regions in Bali, while one sample was collected from Lombok.

Honey, a traditional food substance, primarily comprises sugars along with additional components. These include enzymes, amino acids, organic acids, carotenoids, vitamins, minerals, and aromatic compounds [1-4]. The composition, flavor, color, and aroma of honey exhibit considerable variability, primarily attributed to its floral source. Furthermore, external factors, such as seasonal and environmental influences, as well as processing methods, also contribute to this variation [1-3]. The authenticity of honey, often influenced by its complex composition, remains a vital aspect for further exploration.

The honey sample was collected at Bali Island and Lombok Sabah in the Month of Aug 2023. The sample was prepared using a standard procedure as described by Alghamdi et al., [4]. A total of 2.5 g of the corresponding honey sample was dissolved in 25 ml of de-ionized water in a beaker. The resulting solution was then filtered through a 0.045 µm nylon filter into a 50 ml volumetric flask. A suitable volume of the filtered solution was then transferred into a Liquid Chromatography-Mass Spectrometry (LC-MS/MS) instrument for further analysis.The analysis of chemical compounds in honey samples was conducted using an LC MS/MS QTOF system equipped with a Zorbax Extend C18 column (2.1 x 50mm/1.8 microns). The separation process employed a gradient mobile phase composed of formic acid in water and formic acid in acetonitrile, allowing for the separation of compounds within 20 minutes at a flow rate of 0.2 ml/min. Detection was carried out at A_660nm, and the identification of compounds relied on factors such as retention time, mass spectra, and mass-to-charge ratio.In recent years, the application of liquid chromatography coupled with mass spectrometry (LC–MS) in the analysis of natural products (Honey) has seen substantial growth. This can be attributed to the continuous enhancement in the separation and detection capabilities of LC–MS instrumentation [5].

Table 1. represents a data set of chemical compounds from honey samples from Lombok Island (B1) and Bali Island (B2 and B3) using LC-MS/MS-QTOF-based untargeted approach. The list of the tentatively identified compounds in B1, B2, and B3 were successfully identified with detailed information on their retention times (RT), molecular mass, molecular mass, molecular formula, mass spectra, mass-to-charge ratio, and scores from online databases.

In B1 (Data file 1), the analysis unveiled a total of 16 known chemical compounds along with 75 unknown compounds. Additionally, 23 chemical compounds were identified as undefined in the honey sample. The 16 known chemical compounds were subjected to further scrutiny and their physical properties were validated through cross-referencing with PubChem: 1) 3-Deoxyarabinohexonic acid, a sugar compound belonging to the class of organic compounds. 2) 5β-Cyprinolsulfate, classified as a tetrahydroxy acid, which is a subclass of organic compounds. 3) Ophiopogonin C, sourced from Ophiopogon japonicus, known for its role in inhibiting tumor growth [6] 4) Pitheduloside A, a type of organic compound referred to as triterpene saponins. 5) PE (16:1(9Z)/22:6(4Z,7Z, 10Z,13Z,16Z,19Z)), also known as 1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol-3 phosphoethanolamine. 6) PS (19:0/22:6(4Z,7Z,10Z,v13Z,16Z,19Z)), also known as 1-nonadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphoserine. 7) Hebevinoside XIII, classified as a cucurbitacin glycoside, known for its potential anti-cancer properties. 8) Chondrillasterol 3- [glucosyl-(1->2)- glucosyl-(1->2)-glucoside], a type of organic compound. 9) 1-(8-[5]-ladderaneoctanoyl)-2-(8-[3]-ladderane-octanyl)-glycerophosphocholine 10) Halaminol A, classified as an amino organic compound with antifungal activity against Haemonchus contortus [7] 11) Austrobailignan 7, a natural organic compound found in Austrobaileya scandens. 12) Petromyzonol, an alcoholic compound that serves as the primary spawning pheromone. 13) 2-[(2R)-3-hexadecoxy-2-hydroxypropoxy]-hydroxy phosphoryl] oxoethyl-trimethylammonium, another natural fatty acid. 14) 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol, another natural fatty acid. 15) 35S-Methylokadaic acid 7-hexadecanoate (also known as 7-o-palmitoyldinophysistoxin-1), a derivative of fatty acid.

16) OH-Spheroidenone (or Hydroxy spheroidenone), a compound previously reported to possess antioxidant activity.

Data analysis of honey sample B2 (Data file 2) revealed a total of 18 known, 60 unknown, and 39 undefined chemical compounds. The 18 known chemical compounds underwent comprehensive scrutiny, with their physical properties validated through PubChem. 1) 3-Deoxyarabinohexonic acid, categorized as a sugar compound within the class of organic compounds. 2) Arg Gln Arg (synonyms: Arginyl-glutaminyl-arginine), classified as an amino organic compound, associated with the reduction of plasma triglycerides and has demonstrated a positive influence on the immune system and collagen synthesis [8]. 3) Isorhamnetin 3-O-[b-Dglucopyranosyl-(1->2)-aL-rhamnopyranoside], a flavonoid compound previously identified in Ginkgo biloba [9]. 4) Ceanothine E: This compound belongs to the class of organic compounds known as oligopeptides. 5) GalCer (d18:0/26:0) (Synonyms N-(hexacosanoyl)-1-β-galactosyl-sphinganine) 6) 1-(8-[5]-ladderaneoctanoyl)-2-(8- [3]-ladderane-octanyl)-Sn-glycerophosphocholine. 7) Halaminol A: This organic amino compound, of alkaloid nature, has been identified to possess antifungal activity against Haemonchus contortus [7]. 8) (+/-)-2-methyl-5,8,11,14-all-cistricosatetraenoyl-2-fluoroethylamine, a fatty amide. 9) Palmitic amide (Synonyms Hexadecanamide), a saturated fatty acid that in vitro studies have found to activate TLR-4 in pancreatic cancer cells, promoting their growth [10]. 10) Austrobailignan 7, a natural product found in Austrobaileya scandens and Myristica fragrans, used as a folk medicine for the treatment of hepatitis, enteritis, and cough [11]. 11) PC (16:0/0:0) (Synonyms 1-acyl-2-lyso-phosphatidylcholine), classified among organic compounds. 12) 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol, a natural fatty acid. 13) 35S-Methylokadaic acid 7-hexadecanoate (synonyms 7-o-palmitoyldinophysistoxin 1): a fatty acid derivative. 14) PC (15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (synonyms 1-pentadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphocholine): A lipid compound classified as Glycero phosphocholines. 15) PC (17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (synonyms 1-heptadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine) is another lipid compound classified as Glycero phosphocholines. 16) PC (O-15:0/20:4(5Z,8Z,11Z,14Z)) [U] (synonyms 1-Tetradecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine), belongs to the class of organic compounds known as phosphatidylcholines. 17) Retinoyl CoA (synonyms Retinoyl coenzyme A), an intermediate compound in the metabolic pathway of vitamin A, essential for the body's ability to utilize retinol for various physiological functions, including vision, growth, and overall health [12]. 18) TG (10:0/10:0/10:0) (synonyms Glycerol Tri decanoate, Tricaprin), a natural product found in Umbellularia californica. Tricaprin promotes lipid breakdown by heart muscle cells [13].

Analysis of honey sample B3 (Data file 3) revealed the presence of 13 known, 35 unknown, and 7 undefined chemical compounds. The 13 known compounds underwent detailed examination, and their physical properties were verified through PubChem. 1) 3-Deoxyarabinohexonic acid, a sugar compound classified within the class of organic compounds. 2) Cordycepin (synonyms 3'-Deoxyadenosine), has been reported to possess antidiabetic [14] and antiviral activity [15]. 3) Trifluoperazine: an antipsychotic medication used to treat schizophrenia. 4) Cyflufenamid, a protective and curative fungicide used to control powdery mildew on vegetables and fruits. 5) PS (18:3(9Z,12Z,15Z)/0:0) (synonyms 1-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphoserine), compound belongs to the class of organic compounds known as Glycero phosphoserines. 6) 16,16-dimethyl Prostaglandin E2 p-(pacetamidobenzamido) (synonyms 16,16-Dimethyl PGE2 4-(4-acetamidobenzamido) phenyl ester), compound has regenerative capabilities, including the activation of endogenous stem cells, immune regulation, and angiogenesis [16]. 7) Posaconazole, used to treat invasive aspergillosis. 8) Calenduloside G methyl ester, found naturally in Calendula officinalis. Calendula oil has antifungal, anti-inflammatory, and antibacterial properties that may aid in wound healing, soothing eczema, and relieving diaper rash. 9) Antanapeptin C: A natural product found in Lyngbya majuscule. 10) C18 Sulfatide: a glycosphingolipid. 11) 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol, a natural fatty acid. 12) PC (15:0/20:3(5Z,8Z,11Z)) synonyms Phosphatidylcholine, belongs to the class of organic compounds known as phosphatidylcholines. 13) Germanicol cinnamate, belongs to the class of organic compounds known as triterpenoids.

The raw data for all identified compounds in samples B1, B2, and B3 can be accessed in the Mendeley data repository at the following link: Doi. 10.17632/8wtn82v7wg.3.

Table 1 An overview of data files

Label	Name of data file/data	types (file extension)	Data repository and identifier (DOI or accession n)
Data file 1	Chemical compound identified in B1 (Lombok Island)	pdf	Mendeley Data repository Doi: 10.17632/8wtn82v7wg.3
Data file 2	Chemical compound identified in B2 (Bali)	Pdf	Mendeley Data repository Doi: 10.17632/8wtn82v7wg.3
Data file 3	Chemical compound identified in B3 (Bali)	pdf	Mendeley Data repository Doi: 10.17632/8wtn82v7wg.3

Chemical compounds identified in all three honey samples (B1, B2, and B3) include, 3-Deoxyarabinohexonic acid, 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol, and PC (15:0/20:3(5Z,8Z,11Z)) (synonyms Phosphatidylcholine).

Methodology: The study employed LC-MS/MS QTOF for the identification of chemical compounds in the honey samples. It is important to note that this method provides identification only and does not offer information on concentration (quantitative).

Honey Age: The chemical composition of honey samples can be influenced by their age.

Honey Origin: The chemical compound composition of honey samples can also vary depending on their geographical origin.

Sample Size: It is important to consider that a small sample size may not be representative of the larger population, potentially limiting the generalizability of the findings.

MS Mass spectrometry

LC Liquid chromatography

RT Retention time

Acknowledgement

The authors would like to extend their gratitude to Udayana University under UNISERF Program for the research funding. We also appreciate the Mass Spectrometry Lab in Universiti Teknologi Malaysia for the LCMS analysis. Their valuable assistance and support were instrumental in the successful completion of this research.

Authors Contributions

SU: Laboratory analysis, writing original manuscript, data validation, conceptualization, methodology, data curation, reviewing editing draft preparation; NH; conceptualization, methodology, data curation; HH: conceptualization, methodology, data curation; RMZ: validation data, writing, conceptualization, methodology; IBWG: Co-supervisory committee, Conceptualization, Methodology, data curation; NSA: Laboratory analysis, and methodology; RAW: validation data, writing, conceptualization, methodology; FH: Main Supervisory committee, conceptualization, methodology, data curation and general data analysis.

Funding

The research funded by UNISERF of Udayana Universiti, Bali, Indonesia.

Availability of data and materials

ullah, saeed; Huyop, Fahrul (2023), “LC-MS/MS-QTOF dataset of chemical compounds detected in honey samples from Bali and Lombok, Indonesia.”, Mendeley Data, V3, doi: 10.17632/8wtn82v7wg.3

Ethics approval and consent to participate

The research work does not involve studies of animals and humans.

Consent for publication

Not applicable

Competing interests

The authors declare that they have no competing interests.

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No competing interests reported.

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LC-MS/MS-QTOF dataset of chemical compounds detected in honey samples from Bali and Lombok, Indonesia

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