The liver sample was analyzed on a quadrupole time-of-flight mass spectrometry (Agilent Q-TOF 6550) coupled with Agilent 1290 high-performance liquid chromatograph system (Agilent Technologies Inc., Palo Alto, CA). Chromatographic separation of liver tissue was performed on a ACQUIY UPLC BEH column (2.1 × 100 mm, 1.7 µm, Waters Corporation, Milford, MA). The column was maintained at 25°C and eluted at a flowing rate of 0.3 mL/min. The mobile phase was consisted of A (25 mM ammonium acetate and 25 mM ammonium hydroxide in water) and B (acetonitrile) with the gradient: 0–0.5 min, 95% B; 0.5–7 min, 95–65% B; 7–8 min, 65–40% B; 8–9 min, 40% B; 9–9.1 min, 40–95% B, 9.1–12 min, 95% B. Mass spectrometry (MS ) data was acquired through Agilent Q-TOF 6550 with a dual electrospray ionization (ESI ) source operating in positive (ESI+) and negative ion (ESI-) modes. The main operation parameters of the mass spectrometer were set as follows: gas temperature, 250°C; drying gas, 16 L/min; nebulizer, 20 psig; sheath gas temperature, 400°C; sheath gas flow: 12 L/min, Vcap voltage, 3000 V; nozzle voltage, 0 V; fragment voltage, 175 V; mass range, 50–1200; acquisition rate, 4 Hz; cycle time, 250 ms.
Qtof 6550
Manufactured by Agilent Technologies
Sourced in United States
The QTOF 6550 is a high-resolution quadrupole time-of-flight (QTOF) mass spectrometer designed for accurate mass measurement and identification of compounds. It features a quadrupole mass analyzer and a time-of-flight mass analyzer, providing high sensitivity and resolving power for a wide range of applications.
Automatically generated - may contain errors
Lab products found in correlation
Uplc beh amide column, by Waters Corporation (4 mentions)
Tripletof 6600 q tof, by AB Sciex (4 mentions)
1290 uplc, by Agilent Technologies (2 mentions)
Uhplc system, by Agilent Technologies (2 mentions)
1290 uhplc system, by Agilent Technologies (2 mentions)
Quantitative analysis software, by Agilent Technologies (2 mentions)
Acquiy uplc beh column, by Waters Corporation (1 mentions)
Masshunter qualitative analysis b 06, by Agilent Technologies (1 mentions)
Multi n c 2100, by Analytik Jena (1 mentions)
Escalab 250xi, by Thermo Fisher Scientific (1 mentions)
D8 advance, by Bruker (1 mentions)
Agilent 7800, by Agilent Technologies (1 mentions)
Chi660e electrochemical workstation, by Chenhua (1 mentions)
Agilent masshunter workstation data acquisition software, by Agilent Technologies (1 mentions)
Agilent masshunter qualitative analysis b 05, by Agilent Technologies (1 mentions)
Ms 5000 spectrometer, by Bruker (1 mentions)
Model 550, by Bio-Rad (1 mentions)
Enzyme linked immunosorbent assay kit, by MultiSciences Biotech (1 mentions)
Ix73p2f, by Olympus (1 mentions)
C1 si te2000, by Nikon (1 mentions)
21 protocols using qtof 6550
1
Liver Metabolite Profiling by Q-TOF MS
2
Quadrupole Time-of-Flight LC-MS Analysis
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LC-MS experiment was carried out in positive ion mode with a quadrupole time-of-flight mass spectrometer (Agilent QTOF 6550) equipped with a high-performance LC (Agilent 1260). Last, deconvolution was performed with Agilent MassHunter Qualitative Analysis B.06.00 software with BioConfirm workflow. The plot was redrew using the Origin software.
3
Synthesis and Characterization of MGO Catalyst
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The MGO catalyst was prepared in a co-precipitation method as described in our previous work.22 In brief, (NH4)2Fe(SO4)2·6H2O, NH4Fe(SO4)2·12H2O and GO were mixed in water and heated at 85 °C. Aqueous ammonia was added subsequently under nitrogen protection, and the mixture was stirred for 1 h and cooled naturally. Finally, the precipitate was magnetically separated, rinsed, and dried to obtain MGO. The fresh and used MGO catalysts were characterized by nitrogen sorption (Autosorb-iQ-C, Quantachrome, US), X-ray photoelectron spectroscopy (XPS, ESCALAB 250Xi, Thermo Fisher, US) and X-ray diffraction (XRD, D8 ADVANCE, Bruker, Germany) measurements. The leached concentration of iron in the treated water was tested by inductively coupled plasma-mass spectrometry (ICP-MS, Agilent 7800, US). The total organic carbon (TOC) content was measured with a TOC analyzer (Multi N/C 2100, Analytik Jena, Germany). The open circuit potential (OCP) test was conducted with a CHI660E electrochemical workstation (Chenhua, China). The treated water sample was analyzed with an ultra-high performance liquid chromatography (UPLC) system (Agilent 1290, US) coupled to a mass spectrometer (QTOF6550, US) with an electron spray ionization (ESI) source in the positive ion mode. More details for the materials and characterization methods were provided in Text S1.1 in ESI Materials.†
4
LC-MS/MS Analysis of Protein Digests
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LC-MS/MS analysis was performed using Agilent QTOF 6550 at the LC-MS/MS laboratory, Monash University Malaysia, Selangor, Malaysia. The digested fraction was loaded into an Agilent Large Capacity Chip (Agilent, USA) comprising a 160 mL enrichment column and a 75 μM × 150 mm analytical column, which was packed with 5 μM of Zorbax 300SB-C18. The solvent systems used to elute the peptides were Solvent A (0.1% formic acid in MilliQ water), and Solvent B (9 : 1 ratio of 0.1% formic acid in acetonitrile : MilliQ water). The gradient used was programmed as: 3–50% of solvent B for 30 min, 50–95% of solvent B for 2 min, 95% of solvent B for 7 min, and 95–3% of solvent B for 47 min. The quadrupole time-of-flight (Q-TOF) polarity was set at positive, the capillary and fragmentor voltages were set at 2050 V and 300 V, respectively, and the gas flow was set at 5 L min−1 and 325 °C. The peptide spectra were acquired using the Agilent MassHunter Workstation Data Acquisition software (Agilent Technologies, USA) in an auto MS/MS mode ranging from 110 to 3000 m/z for the MS scan, and from 50 to 3000 m/z for the MS/MS scan. The chromatograms were analyzed using the Agilent MassHunter Qualitative Analysis B.05.00 software (Agilent Technologies, USA).
5
Quantitative Fatty Acid Analysis
6
Analytical Techniques for Organic Contaminants
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Organic contaminants were determined on a high-performance liquid chromatography (HPLC) system (1200, Agilent Technology, USA) equipped with a C18 column (4.6 × 250 mm, 5 μm). TPs of BPA were analyzed on an HPLC system (1290uplc, Agilent, USA) connected with a triple quadrupole mass spectrometer (QTOF6550, Agilent, USA), the details are provided in Supplementary Note 3 . EPR spectra were obtained using MS-5000 spectrometer (Bruker, Germany) (Supplementary Note 7 ). Kinetic solvent isotope effect, FFA and DPA product detection was used to determine 1O2 production (Supplementary Note 8 ,9 ). Electrochemical characterization was performed using a CHI 760E electrochemical workstation equipped with a standard three-electrode system (Supplementary Note 14 ). The optimized geometry of BPA was optimized using the Gaussian 09 with a basis set of B3LYP/6–31G (d, p) and was visualized using Multiwfn60 (link). The aquatic toxicity of the transformation byproducts was predicted using the USEPA ECOSAR program26 (link).
7
Multimodal Imaging and Analytical Techniques
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Scanning electron microscopy (SEM) images were recorded by a scanning electron microscope (Zeiss Sigma). In vivo imaging was conducted by the Spectrum Pre-clinical In Vivo Imaging System (IVIS, PekinEmer). The cell viability was measured by the microplate reader (Bio-Rad, Model550, USA). Blood routine analysis was examined by Auto Hematology Analyzer (MC-6200VET) and blood biochemistry analysis was conducted by biochemical auto analyzer (MNCHIP, Tianjin, China). Trans-epidermal water loss (TWEL) was measured by TEWL tewameter (TM300) (Cologne, Germany). Skin hydration, and skin elasticity were evaluated by Imate Skin Moisture Tester (M − 6602). Scratch wound-healing assay was carried out by fluorescence inverted microscope (Olympus IX73P2F). Mass spectrometry was performed by Liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS) (Agilent 1290 uplc and Agilent qtof 6550). Confocal microscopy images were recorded on a confocal laser scanning microscope (CLSM) (Nikon C1-si TE2000). Enzyme-linked immunosorbent assay kits were provided by Multi Science.
8
HPLC-MS/MS Analysis of Polyketides
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HPLC–MS/MS analysis of the purified polyketides was carried
out on QTOF 6550 with iFunnel and turbo ion spray, connected to UHPLC
1290 (Agilent, Singapore). The Phenomenex Synergy-Polar C18, with
a 2.1 mm × 50 mm column and a 3 μm particle size (Phenomenex,
US), was first equilibrated with 5% acetonitrile, 0.2% formic acid
in water for 1 min at a flow rate of 600 μL/min. The samples
were dissolved in 100 μL acetonitrile, and 2 μL was loaded
for the analysis. Separation of the polyketides was performed with
a gradient from 5% acetonitrile, 0.2% formic acid in water to 90%
acetonitrile, 0.2% formic acid in water over 5 min; 90% acetonitrile,
0.2% formic acid in water was then maintained for another 1 min, with
the column temperature set at 40 °C throughout the run. The mass
spectrometer was set to an MS scan range of 100–1400 m/z at 1 scan/s, and the three most intense
precursor ions were selected for fragmentation at a fixed collision
energy of 35. Data were recorded with MassHunter acquisition B6.0
(Agilent) and analyzed with MassHunter Qualitative Analysis software
version 6 (Agilent). After MS detection, NMR analyses of selected
compounds were carried out by the Nuclear Magnetic Resonance Laboratory
(Department of Chemistry, National University of Singapore).
out on QTOF 6550 with iFunnel and turbo ion spray, connected to UHPLC
1290 (Agilent, Singapore). The Phenomenex Synergy-Polar C18, with
a 2.1 mm × 50 mm column and a 3 μm particle size (Phenomenex,
US), was first equilibrated with 5% acetonitrile, 0.2% formic acid
in water for 1 min at a flow rate of 600 μL/min. The samples
were dissolved in 100 μL acetonitrile, and 2 μL was loaded
for the analysis. Separation of the polyketides was performed with
a gradient from 5% acetonitrile, 0.2% formic acid in water to 90%
acetonitrile, 0.2% formic acid in water over 5 min; 90% acetonitrile,
0.2% formic acid in water was then maintained for another 1 min, with
the column temperature set at 40 °C throughout the run. The mass
spectrometer was set to an MS scan range of 100–1400 m/z at 1 scan/s, and the three most intense
precursor ions were selected for fragmentation at a fixed collision
energy of 35. Data were recorded with MassHunter acquisition B6.0
(Agilent) and analyzed with MassHunter Qualitative Analysis software
version 6 (Agilent). After MS detection, NMR analyses of selected
compounds were carried out by the Nuclear Magnetic Resonance Laboratory
(Department of Chemistry, National University of Singapore).
9
Metabolomics Analysis Using UHPLC-QTOF
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Metabolomics analysis was performed using an UHPLC system (1,290, Agilent Technologies, USA) connected to a UPLC BEH Amide column (1.7 μm 2.1 × 100 mm, Waters, USA), and coupled to both TripleTOF 6600 (Q-TOF, AB Sciex, USA) and QTOF 6550 (Agilent, USA). The R package XCMS (Version 3.2) was used to process the MS raw data files. The preprocessing results generated a data matrix containing retention time (RT), mass-to-charge ratio (m/z) values, and peak intensity. The R package CAMERA was used for peak annotation. Bioinformatics analysis was performed using the MetaboAnalyst platform (https://www.metaboanalyst.ca/ ) [23 (link)]. Metabolite functional prediction was performed using the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway database (https://www.kegg.jp/ ).
10
Rapid N-Glycan Profiling and Identification
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Sample preparation was performed by GlycoPrep® Rapid N-Glycan Preparation with InstantPCTM kit (cat #GP96NG-LB, Prozyme, Pl Hayward, CA, USA). Separation of labeled oligosaccharides was carried out by hydrophilic interaction chromatography using the Shimadzu Nexera X2 HPLC system with RF-20A xs fluorescence detector (Shimadzu Corp., Kyoto, Japan) with AdvanceBio Glycan Map column (2.1 × 150 mm, 120 Å, 2.7 μm, cat. # 683775-913, Agilent Technologies, Santa Clara, CA, USA) at a flow rate of 0.4 mL/min and an elution gradient of 80 mM ammonium formate in water (mobile phase A) with acetonitrile (mobile phase B). A linear gradient was applied: 0 min—75%B, 80 min—60%B, 82 min—40%B, 86.5 min—40%B, 88.5 min—75%B, 96.5 min—75%. N-glycans were detected by the fluorescence signal at 345 nm after 285 nm light excitation and identified by QTOF 6550 (Agilent Technologies, Santa Clara, CA, USA) time-of-flight quadrupole mass spectrometer with a Dual Jet Stream ion source in positive ionization mode within 400–1700 m/z scanning range. An oligosaccharides search was performed using the MassHunter Qualitative Analysis v.B.07.00 SP2 software with the BioConfirm B.08.00 module (Agilent Technologies, Santa Clara, CA, USA) followed by registered masses filtration using GlycoWorkbench (ver. 2.1) software [41 (link)].
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