LCMS was performed using a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, CT, USA). BEH C18 column was adjusted to 40 °C then connected to the guard column to be ready to inject the sample (2 μL). The mobile phase with gradient elution was used. Mzmine 2.12 was maintained for differential analysis of MS data. ProteoWizard was employed for convention of the raw data into positive and negative files in mzML format.
Synapt g2 hdms quadrupole time of flight hybrid mass spectrometer
Manufactured by Waters Corporation
Sourced in United States
The Synapt G2 HDMS is a quadrupole time-of-flight hybrid mass spectrometer manufactured by Waters Corporation. It combines a quadrupole mass analyzer with a time-of-flight mass analyzer to provide high-resolution and accurate mass measurements.
Automatically generated - may contain errors
Lab products found in correlation
Ultra performance liquid chromatography system, by Waters Corporation (13 mentions)
Beh c18 column, by Waters Corporation (6 mentions)
Acquity ultra performance liquid chromatography system, by Waters Corporation (4 mentions)
Uv 2401 pc spectrophotometer, by Shimadzu (4 mentions)
Bbfo smart probe, by Bruker (4 mentions)
Ftir 300e infrared spectrophotometer, by Jasco (3 mentions)
Advance 3 400 mhz, by Bruker (3 mentions)
Uv 2401pc uv 2501pc, by Shimadzu (2 mentions)
Ultra performance liquid chromatography (uplc), by Waters Corporation (1 mentions)
Avance 3 400 mhz, by Bruker (1 mentions)
400 mhz aeon nitrogen free magnet, by Bruker (1 mentions)
Ft ir 300e, by Jasco (1 mentions)
Avance 3, by Bruker (1 mentions)
Micro bio spin 6 chromatography column, by Bio-Rad (1 mentions)
Ecz 500, by JEOL (1 mentions)
Acquity liquid chromatography system, by Waters Corporation (1 mentions)
25 protocols using synapt g2 hdms quadrupole time of flight hybrid mass spectrometer
1
LCMS Quadrupole Time-of-Flight Analysis
2
Metabolomic Profiling of Tecoma Plant Extracts
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Leaves of Tecoma species and cultivars under study (1600 g) were exhaustively extracted with methanol by cold maceration in 10 L methanol (2 L each × 5 times). The total methanolic extract was evaporated under reduced pressure by rotary evaporator at a temperature not exceeding 45 °C, yielding 180–200 mg of total methanolic extract of each studied plants. About 2 mg of each crude methanolic extract was dissolved separately in 1 ml MeOH and filtered using 0.2 μm membrane filter and then subjected to LC-HRESIMS analysis as previously reported in ref. 24 (link). An Acquity Ultra-Performance Liquid Chromatography (UPLC) system coupled to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, MA, USA). Chromatographic separation was performed using a BEH C18 column (2.1 × 100 mm, 1.7 mm particle size) and a guard column (2.1 × 5 mm, 1.7 mm particle size) using the method previously described in ref. 19 (link). Fig. S1† depicts the total ion chromatograms of the eight studied plants. MZmine 2.12 was used for processing the obtained raw data by the negative ionization mode. The processed data set was then subjected to molecular formula prediction and peak identification via dereplication using online METLIN25 (link) and Dictionary of Natural Products (DNP)26 (link) databases.
3
Metabolomic Profiling of Medicinal Plants
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Metabolomic profiling was performed on methanolic extracts of L. coccineus and M. lutea according to Abdelmohsen et al. [35 (link),36 ,37 (link)] on an Acquity Ultra Performance Liquid Chromatography system coupled to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, USA). Chromatographic separation was carried out on a BEH C18 column (2.1 × 100 mm, 1.7 μm particle size; Waters, Milford, USA) with a guard column (2.1 x5 mm, 1.7 μm particle size) and a linear binary solvent gradient of 0%–100% eluent B over 6 min at a flow rate of 0.3 mL min−1, using 0.1% formic acid in water (v/v) as solvent A and acetonitrile as solvent B. The injection volume was 2 μL and the column temperature was 40°C. To convert the raw data into separate positive and negative ionization files, MSConvert software was used. The files were then imported to the data mining software MZmine 2.10 for peak picking, deconvolution, deisotoping, alignment and formula prediction 11. The database used for the identification of compounds was the Dictionary of Natural Products (DNP) 2015.
4
Metabolic Profiling of Ethyl Acetate Extracts
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Ethyl acetate extracts from samples were prepared at 1 mg/mL for mass spectrometry analysis. The recovered ethyl acetate extract was subjected to metabolic analysis using LC-HR-ESI-MS according to Abdelmohsen et al. [33 (link)]. An Acquity Ultra Performance Liquid Chromatography system connected to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, USA) was used. Positive and negative ESI ionization modes were utilized to carry out the high-resolution mass spectrometry coupled with a spray voltage at 4.5 kV, the capillary temperature at 320 °C, and mass range from m/z 150–1500. The MS dataset was processed and data were extracted using MZmine 2.20 based on the established parameters [48 (link)]. Mass ion peaks were detected and accompanied by chromatogram builder and chromatogram deconvolution. The local minimum search algorithm was addressed and isotopes were also distinguished via the isotopic peaks of grouper. Missing peaks were displayed using the gap-filling peak finder. An adduct search along with a complex search was carried out. The processed data set was next subjected to molecular formula prediction and peak identification. The positive and negative ionization mode data sets from the respective extract were dereplicated against the DNP (Dictionary of Natural Products) databases.
5
LC-HRESIMS Metabolic Profiling of OEP Extract
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For mass spectrometry analysis, a crude ethanolic extract of OEP was prepared at 1 mg/mL. According to Abdelmohsen et al., 2014 [50 (link)], the recovered ethanolic extract was subjected to metabolic analysis using LC-HRESIMS. A Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, USA) was used in conjunction with an Acquity Ultra Performance Liquid Chromatography system. Positive and negative ESI ionization modes were used for high-resolution mass spectrometry, which was coupled with a spray voltage of 4.5 kV, a capillary temperature of 320 °C, and a mass range of m/z 150–1500. Based on the parameters established, the MS dataset was processed, and data were extracted using MZmine 2.20 [51 (link)]. The detection of mass ion peaks was accompanied by a chromatogram builder and chromatogram deconvolution. The local minimum search algorithm was used, and isotopes were identified using grouper’s isotopic peaks. The gap-filling peak finder was used to display missing peaks. An adduct search and a complex search were conducted. The processed data set was then used to predict molecular formulas and identify peaks. The positive and negative ionization mode data sets from each extract were compared with the DNP (Dictionary of Natural Products) databases [52 (link),53 (link)].
6
Characterization of Phytochemical Compounds
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The NMR analysis for the isolated compounds was carried out using Bruker Avance III 400 MHz (Bruker, USA). LC/MS analysis of the extracts was done on an Acquity Ultra Performance Liquid Chromatography (UPLC) system connected with a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, USA). Spectrophotometric determination of the total phenolic and flavonoid contents was measured using a Jenway 6305 spectrophotometer.
7
Metabolic Profiling of Soft Coral Nephthea sp.
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Metabolic profiling of the methylene chloride-methanolic extract of the soft coral; Nephthea sp. and its derived fractions was carried out as described by Abdelmohsen et al.31 (link),51 (link) using an Acquity Ultra Performance Liquid Chromatography system connected to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, USA). Chromatographic separation was carried out using a BEH C18 column (2.1 × 100 mm, 1.7 μm particle size; Waters, Milford, USA) accompanied with a guard column (2.1 × 5 mm, 1.7 μm particle size). The mobile phase used during the separation consisted of purified water (A) and acetonitrile (B) with 0.1% formic acid added to each solvent. A gradient elution started at a flow rate of 300 μL/min with 10% B linearly increased to 100% B within 30 min and remained isocratic for the next 5 min before linearly decreasing back to 10% B for the following 1 min. The volume injected was 2 μL and the column temperature was adjusted to 40°C. The obtained raw data were separated into positive and negative ionization mode using MSConvert software. Accordingly, the files were imported to the data mining software MZmine 2.10 for peak picking followed by deconvolution, deisotoping, alignment, and formula prediction. Dictionary of Natural Products (DNP) and Marinlit databases were used for the identification of compounds.53 ,54
8
Comprehensive Spectroscopic Characterization
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At 400 and 100 MHz, respectively, proton 1H and 13C distortionless enhancement by polarization transfer-Q (DEPT-Q) NMR spectra were captured. Tetramethylsilane (TMS) was employed in methanol-d4 (CD3OD-d4) as an internal standard, with the residual solvent peak (δH = 3.34, 4.78; and δC = 49.9) serving as references. Bruker AG, Billerica, Massachusetts, USA, provided the Bruker Advance III 400 MHz, BBFO Smart Probe, and Bruker 400 MHz AEON Nitrogen-Free Magnet for the measurements. A DEPT-Q experiment was used to determine carbon multiplicities. A Shimadzu UV 2401PC spectrophotometer (Shimadzu Corporation—UV-2401PC/UV-2501PC, Kyoto, Japan) was used to measure the UV spectrum of methanol. An infrared spectrophotometer, model Jasco FTIR 300E, was used to measure the infrared (IR) spectra. An Acquity Ultra Performance liquid chromatography system connected to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, MA, USA) was used to obtain HRESIMS data.
9
Metabolic Profiling of Medicinal Plants
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Metabolomic profiling was performed on methanolic extracts of L. coccineus and M. lutea according to Abdelmohsen et al32 (link)–34 (link) on an Acquity Ultra Performance Liquid Chromatography system coupled to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, USA). Chromatographic separation was carried out on a BEH C18 column (2.1×100 mm, 1.7 μm particle size; Waters, Milford, USA) with a guard column (2.1×5 mm, 1.7 μm particle size) and a linear binary solvent gradient of 0–100% eluent B over 6 mins at a flow rate of 0.3 mL min−1, using 0.1% formic acid in water (v/v) as solvent A and acetonitrile as solvent B. The injection volume was 2 μL and the column temperature was 40°C. To convert the raw data into separate positive and negative ionization files, MSConvert software was used. The files were then imported to the data mining software MZmine 2.10 for peak picking, deconvolution, deisotoping, alignment and formula prediction 11. The database used for the identification of compounds was the Dictionary of Natural Products 2015.
10
Comprehensive NMR and Spectral Analysis
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The 1H, DEPT-Q, and 2D NMR spectra were recorded at 400 and 100 MHz, respectively; using tetramethylsilane (TMS) as the internal standard in methanol-d4, using the residual solvent peak (δH = 3.34 & δC = 49.9) as references, on Bruker Avance III 400 MHz with a BBFO Smart Probe and Bruker 400 MHz EON Nitrogen-Free Magnet (Bruker AG, Billerica, MA, USA). Carbon multiplicities were determined using the DEPT-Q experiment. The optical rotation in methanol was obtained using a Perkin-Elmer 343 polarimeter (PerkinElmer Inc., Waltham, MA, USA). The UV spectrum in methanol was obtained using a Shimadzu UV 2401PC spectrophotometer (Shimadzu Corporation - UV-2401PC/UV-2501PC, Kyoto, Japan). The IR spectra were obtained using a Jasco FTIR 300E infrared spectrophotometer. HRESIMS data were obtained using an Acquity Ultra Performance Liquid Chromatography system coupled to a Synapt G2 HDMS quadrupole time-of-flight hybrid mass spectrometer (Waters, Milford, MA, USA).
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