Determination of species-difference in microsomal metabolism of amitriptyline using a predictive MRM–IDA–EPI method

Lee, Ji-Yoon; Lee, Sang Yoon; Lee, Kiho; Oh, Soo Jin; Kim, Sang Kyum

doi:10.1016/j.cbi.2015.01.024

Cited by 21 publications

(7 citation statements)

References 27 publications

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“…Because predictive SRM is advantageous at sensitively capturing metabolites − and HR-MS/MS is superior at providing substructures, the demands for structural annotation of the metabolites thereafter located at the linkage manners among the substructures. In theory, OCE should be intrinsically correlated with the inherent parameters of the bonds participating in the transformation from precursor ion to product ion.…”

Section: Resultsmentioning

confidence: 99%

Confirmative Structural Annotation for Metabolites of (R)-7,3′-Dihydroxy-4′-methoxy-8-methylflavane, A Natural Sweet Taste Modulator, by Liquid Chromatography–Three-Dimensional Mass Spectrometry

Guan

Song

et al. 2020

J. Agric. Food Chem.

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Flavonoids occupy the largest family of natural products and possess a broad spectrum of health benefits. Their metabolites are sometimes the truly effective molecules in vivo. It is still challenging, however, to unambiguously identify flavonoid metabolites using conventional LC–MS/MS. Herein, we aimed to pursue auxiliary structural clues to m/z values in both MS1 and MS2 spectra through LC coupled to three-dimensional MS (LC–3D MS). MS1, as the first dimension, was in charge of suggesting theoretical molecular formulas, MS2, the as second dimension, was responsible for offering substructures, and exactly, online energy-resolved MS (ER-MS), as the third dimension, provided optimal collision energies (OCEs) that reflected the linkage manners among the substructures. Metabolic characterization of a natural sweet taste modulator, namely, (R)-7,3′-dihydroxy-4′-methoxy-8-methylflavane (DHMMF), was conducted as a proof-of-concept. Extensive efforts, such as full MS1 and MS2 scans on IT-TOF-MS and predictive selected-reaction monitoring mode on Qtrap-MS, were made for in-depth metabolite mining. Seventeen metabolites (M1–M17) were captured from DHMMF-treated biological samples, including 17 (M1–M17), 10 (M4–M9, M11, M13, M14, and M16), and 2 (M5 and M10) metabolites from urine, plasma, and feces, respectively. Their structures were configured by integrating MS1, MS2, and OCE information. Except M10, all metabolites were new compounds. LC–MS/MS-guided chromatographic purification yielded three glucuronyl-conjugated metabolites (M5, M8, and M11), and NMR spectroscopic assays consolidated the structures transmitted from LC–3D MS. Demethylation, glucuronidation, and sulfation occurred as the primary metabolic pathways of DHMMF. Above all, LC–3D MS bridged LC–MS/MS from putatively structural annotation toward confidence-enhanced identification, beyond the metabolite characterization of flavonoids.

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Section: Resultsmentioning

confidence: 99%

Confirmative Structural Annotation for Metabolites of (R)-7,3′-Dihydroxy-4′-methoxy-8-methylflavane, A Natural Sweet Taste Modulator, by Liquid Chromatography–Three-Dimensional Mass Spectrometry

Guan

Song

et al. 2020

J. Agric. Food Chem.

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“…For instances of potentially ambiguous MRM transitions, the combination of chromatographic separation and EPI scans allows accurate identification. [29][30][31][32] Figure 5. EPI spectrum of AFB1 in the pickled pepper peanut.…”

Section: Confirmation Of Target Analytesmentioning

confidence: 99%

Quantification and confirmation of four aflatoxins using a LC–MS/MS QTRAP system in multiple reaction monitoring, enhanced product ion scan, and MS³ modes

Lv¹,

Wang²,

Ge³

et al. 2019

Eur J Mass Spectrom (Chichester)

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A simple, rapid, and efficient liquid chromatography tandem mass spectrometry (LC–MS/MS) method, operated in electrospray ionization and quadrupole linear ion trap modes, has been developed for the identification and structural characterization of aflatoxins in peanuts and its derivative products or bean sauce. Samples (5 g) were extracted with acetonitrile/water/formic acid (79:20:1, v/v). After centrifugation and dilution, the extracts were separated on a C18 analytical column by gradient elution (acetonitrile/0.2% formic acid) and analyzed by UPLC–MS/MS. External calibration was used for qualification. The developed multiple reaction monitoring–information-dependent acquisition–enhanced product ion method enabled quantification and confirmation of the analytes in a single run. Enhanced product ion mode was used for qualitative analysis, while multiple reaction monitoring mode was used for quantitative analysis. An in-house library was constructed for identification. Calibration curves showed good linearity with correlation coefficients (r) higher than 0.994. Limits of detection were determined to be below 0.26 µg kg−1 for most analytes. The recoveries for those substances were in the acceptable range of 80.2%–119.1%. A new LC–MS3 method was established for further confirmation. One pickled pepper peanut was found to contain aflatoxins B1, B2, and G1 with contents of 90.93, 26.64, and 1.92 µg kg−1, respectively.

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“…Structural characterization of the ZEN was performed using the information-dependent acquisition (IDA) method [21][22][23][24] . The IDA method with dynamic background subtraction (DBS) was con gured to trigger a sensitive enhanced product ion (EPI) scan when the survey scan signal exceeded the de ned criteria [25][26][27] .…”

Section: Introductionmentioning

confidence: 99%

Quantification and Confirmation of Zearalenone Using a LC-MS/MS QTRAP System in Multiple Reaction Monitoring and Enhanced Product Ion Scan Modes

Lv¹,

Wu²,

Guan³

et al. 2021

Food Anal. Methods

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Background: A simple, rapid, and e cient liquid chromatography tandem mass spectrometry (LC-MS/MS) method, operated in electrospray ionization (ESI) and quadrupole linear ion trap modes, has been developed for the identi cation and structural characterization of zearalenone (ZEN) in corn oil. Methods: Samples (5 g) were extracted with acetonitrile/water (80:20, v/v). After centrifugation and dilution, the extracts were separated on a C18 analytical column by gradient elution (acetonitrile/water) and analyzed by UPLC-MS/MS. Enhanced product ion mode was used for qualitative analysis, while multiple reaction monitoring mode was used for quantitative analysis.Results: Calibration curve showed good linearity with correlation coe cients (r) higher than 0.995. Limit of detection was determined to be below 0.20 μg kg -1 for ZEN. The recovery for ZEN was in the acceptable range of 86.6% to 97.2%. 82.4 % of the samples were found to contain ZEN among the 51 samples. Conclusion:The sample pretreatment and LC-MS methods developed in this research, from a convenience and analysis time perspective, are simple, e cient, cheaper, and less time-consuming than existing methods.

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Determination of species-difference in microsomal metabolism of amitriptyline using a predictive MRM–IDA–EPI method

Cited by 21 publications

References 27 publications

Confirmative Structural Annotation for Metabolites of (R)-7,3′-Dihydroxy-4′-methoxy-8-methylflavane, A Natural Sweet Taste Modulator, by Liquid Chromatography–Three-Dimensional Mass Spectrometry

Confirmative Structural Annotation for Metabolites of (R)-7,3′-Dihydroxy-4′-methoxy-8-methylflavane, A Natural Sweet Taste Modulator, by Liquid Chromatography–Three-Dimensional Mass Spectrometry

Quantification and confirmation of four aflatoxins using a LC–MS/MS QTRAP system in multiple reaction monitoring, enhanced product ion scan, and MS³ modes

Quantification and Confirmation of Zearalenone Using a LC-MS/MS QTRAP System in Multiple Reaction Monitoring and Enhanced Product Ion Scan Modes

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Determination of species-difference in microsomal metabolism of amitriptyline using a predictive MRM–IDA–EPI method

Cited by 21 publications

References 27 publications

Confirmative Structural Annotation for Metabolites of (R)-7,3′-Dihydroxy-4′-methoxy-8-methylflavane, A Natural Sweet Taste Modulator, by Liquid Chromatography–Three-Dimensional Mass Spectrometry

Confirmative Structural Annotation for Metabolites of (R)-7,3′-Dihydroxy-4′-methoxy-8-methylflavane, A Natural Sweet Taste Modulator, by Liquid Chromatography–Three-Dimensional Mass Spectrometry

Quantification and confirmation of four aflatoxins using a LC–MS/MS QTRAP system in multiple reaction monitoring, enhanced product ion scan, and MS3 modes

Quantification and Confirmation of Zearalenone Using a LC-MS/MS QTRAP System in Multiple Reaction Monitoring and Enhanced Product Ion Scan Modes

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Quantification and confirmation of four aflatoxins using a LC–MS/MS QTRAP system in multiple reaction monitoring, enhanced product ion scan, and MS³ modes