LCMS dataset on compounds in Syzygium polyanthum (Wight) Walp. leaves variant from the East coast of Peninsular Malaysia

The data presented here is the liquid chromatography and mass spectrometry (LC-MS) profile of phytochemical compounds in the aqueous extract of Syzygium polyanthum (Wight) Walp. leaves. This plant is consumed raw and sometimes added to local dishes of people in Southeast Asia countries. Most importantly, it has ethnomedicinal values mainly in treating diabetes and hypertension, and at the same time, this plant has anti-microbial, anti-oxidant, anti-cancer, and anti-tumor properties [1]. There are chemical composition variations reported between the same species of different geographical locations, which eventually affect the plant's therapeutic potential [2], [3]. This dataset represents the identified compounds for S. polyanthum (Wight) Walp. leaves, a variant collected from Kuantan, a city located in the Pahang state on the East Coast of Peninsular Malaysia. The leaves were then dried in an open-air at room temperature for three weeks, ground, and then macerated in water inside a bath-sonicator, freeze-dried, and then run using LCMS. The LCMS was run using the ultra-performance liquid chromatography equipped with an electrospray time-of-flight mass spectrometer detector, operated in a negative-ion mode. The mass spectral features from samples raw data were matched with Traditional Medicine (en) and Waters Screening libraries in the Waters UNIFI™ Scientific Information System software version 1.7 (Waters, USA) for compounds identification.


a b s t r a c t
The data presented here is the liquid chromatography and mass spectrometry (LC-MS) profile of phytochemical compounds in the aqueous extract of Syzygium polyanthum (Wight) Walp. leaves. This plant is consumed raw and sometimes added to local dishes of people in Southeast Asia countries. Most importantly, it has ethnomedicinal values mainly in treating diabetes and hypertension, and at the same time, this plant has anti-microbial, anti-oxidant, anti-cancer, and anti-tumor properties [1] . There are chemical composition variations reported between the same species of different geographical locations, which eventually affect the plant's therapeutic potential [2,3] . This dataset represents the identified compounds for S. polyanthum (Wight) Walp. leaves, a variant collected from Kuantan, a city located in the Pahang state on the East Coast of Peninsular Malaysia. The leaves were then dried in an open-air at room temperature for three weeks, ground, and then macerated in water inside a bath-sonicator, freeze-dried, and then run using LCMS. The LCMS was run using the ultra-performance liquid chromatography equipped with an electrospray time-of-flight mass spectrometer detector, operated in a negative-ion mode. The mass spectral features from samples raw data were matched with Traditional Medicine (en) and

Value of the Data
• This dataset is essential to show the phytochemical constituents in Syzygium polyanthum (Wight) Walp. leaves, a variant collected from Kuantan, Pahang, a region in the East Coast of Peninsular Malaysia. • This dataset provides valuable information to the ethnobotanist, plant chemist, taxonomist, and herbal medicinal plants researchers on this plant variant since there were reported chemical composition variations between the variants of the same plant species with different geographical locations that will affect the therapeutic potential of this plant [ 2 , 3 ]. • The dataset on the plant's chemical profile helps in fostering development of high-quality herbal medicinal products with standardized bioactive compound [ 5 , 6 ].  Table 1 . The raw data of all identified compounds in the aqueous extract from the leaves of S. polyanthum (Wight) Walp. can be found in the Mendeley data repository at: http://dx.doi.org/10.17632/8mt9npzyp8.1 [4] . Supplement 1 shows the complete raw data report as generated by UNIFI. The report contains operating parameters, total ion current (TIC) plot, base peak intensities (BPI) plot, summary table of identified compounds which includes chemical formula, orserved neutral mass (Da), observed mass to charge ration ( m/z ), mass error (in mDa and ppm), observed retention time (min), responses, adducts, observed collision cross-section or CCS ( Å ²), total fragments found, and the spectral figures for each identified compound. Supplement 2 shows the simplified list of identified compounds in this plant extract. Fig. 2 shows percent distribution of phytochemical groups of identified compounds in this plant extract.

Plant collection, authentication, and preparation of plant material
S. polyanthum (Wight) Walp. leaves were collected from Sultan Haji Ahmad Shah Agricultural Park, Kuantan, Pahang, Malaysia in May, 2019. The dried leaves samples were deposited into Kulliyyah of Pharmacy Herbarium, International Islamic University Malaysia, with the voucher number of PIIUM-0282-1 and were identified as Syzygium polyanthum (Wight) Walp. For the plant's extraction, the leaves were allowed to dry for three weeks at room temperature. The dried leaves were then grinded into powder, macerated in distilled water at 80 °C for 30 min in a bath-sonicator (WiseClean, Switzerland) with the wavelength range of 40-80 λ. The macerated leaves were then filtered using Whatmann filter paper No. 1, and then the filtrate was freezedried for a week in a freeze-dryer (CHRIST Model Beta 1-8 LO, Germany) before LC-MS analysis.

Phytochemical profiling of the aqueous extract of S. polyanthum (Wight) Walp
Phytochemical profiling of the aqueous extract of S. polyanthum (Wight) Walp. leaves was conducted using an LC-MS instrument, VION Ion Mobility QTOF-MS (Waters, USA) based on the method adopted from our previous study [7] . The crude extract (1 mg) was firstly dissolved in 1 mL distilled water before being filtered using a filter membrane (25 mm diameter, 0.45 μm pore size). 10 μL of sample was then injected into a reversed-phase ACQUITY UPLC HSS (2.1 × 100 mm x 1.8 μm) column system with a binary pump of two different solvents comprising Solvent A and B with the compositions as shown in Table 2 . The operating parameters used in the analysis are presented in Table 3 .

Data acquisition, processing, and reporting
In this study, the Waters ® UNIFI [1.7] Scientific Information System with embedded Traditional Medicine library as well as Waters ® Screening library databases were utilized for data acquisition, data mining, library searching and report generation. This system utilized the raw data including individual chromatographic peaks, retention time, mass-to-charge ration ( m/z ), and spectral resolution to match with the library and then generated the summary of identified compounds alongwith data for its chemical formula, orserved neutral mass (Da), observed mass to charge ration ( m/z ), mass error (in mDa and ppm), observed retention time (min), responses, adducts, observed collision cross-section or CCS ( Å ²), total fragments found, and the spectral figures for each identified compound. Only identified components with mass error of less than 5 mDa were included in the list http://dx.doi.org/10.17632/8mt9npzyp8.1 .

Ethics Statement
This research work does not require ethical approval.

Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships which have or could be perceived to have influenced the work reported in this article.