Prediction of the Fragmentation Pathway of Atorvastatin by Using High Resolution Collision Induced Dissociation (HR-MS/MS) Spectral Information

Shandilya, Dev Kant; Israni, Rekha; Joseph, Peter Edward; Kantamreddi, Venkata Siva Satyanarayana

doi:10.4236/oalib.1103473

Cited by 3 publications

(3 citation statements)

References 6 publications

(7 reference statements)

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“…A small nitrogenous organic molecule with a carboxylic acid functional group; valsartan was selected for this study and spectral data were generated using positive ion mode. Followed by prediction of fragmentation pathway of protonated ion, using similar methodology or workflow as described or applied in [14] [15] [16].…”

Section: Introductionmentioning

confidence: 99%

Prediction of the Fragmentation Pathway of Valsartan Protonated Ion

Shandilya¹,

Israni²,

Joseph³

2018

OALib

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Introduction: A fragmentation pathway of valsartan protonated ion proposed based on rational interpretation workflows. Method: The mass spectral data (MS, MS/MS, and MS 3) of valsartan protonated ion, were attained by electrospray positive ionization with flow injection analysis; using liquid chromatography systems hyphenated with hybrid tandem mass spectrometer (Q-trap). Results: The pathway of fragmentation was established using product ions of the protonated ion; elemental composition, molecular structure and mechanism of formation for significant product ions were proposed. A pathway was proposed based on the MS/MS and MS 3 spectral data in combination with basic interpretation rules and rational workflows. Conclusion: Workflow used for data interpretation can be useful for writing the fragmentation pathway, a mechanism for the formation of fragments, and can be applied for mass spectral data interpretation of similar small organic molecules.

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Section: Introductionmentioning

confidence: 99%

Prediction of the Fragmentation Pathway of Valsartan Protonated Ion

Shandilya¹,

Israni²,

Joseph³

2018

OALib

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“…Followed by prediction of fragmentation pathway of de-protonated ion, pathway of positive ion mode, i.e. protonated ion, was already published [14].…”

Section: Introductionmentioning

confidence: 99%

Prediction of the Fragmentation Pathway of Atorvastatin De-Protonated Ion

Shandilya¹,

Israni²,

Joseph³

2018

OALib

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Introduction: A fragmentation pathway of atorvastatin de-protonated ion was proposed based on rational interpretation workflows. Method: The mass spectral data (MS, MS/MS and MS 3 ) of atorvastatin was obtained by electrospray negative ionization mode with flow injection analysis; using liquid chromatography systems coupled with tandem mass spectrometers (Q-trap and Q-ToF). Results: The fragmentation pathway was established using fragment ions of de-protonated ion; elemental composition, molecular structure and mechanism of formation for each major fragment presented. Pathway was proposed based on the MS 3 spectral data in combination with basic interpretation rules and rational workflows. Conclusion: This study and data interpretation workflows can be useful for writing fragmentation pathway, mechanism for formation of fragments, and can be applied for mass spectral data interpretation of similar small organic molecules.

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“…Followed by interpretation of spectral data using basic interpretation rules and workflow [19] [20]; elemental composition, molecular structures proposed and mass error calculated for major m/z values.…”

Section: Introductionmentioning

confidence: 99%

Identification of Oxidative Degradation Products of Lansoprazole by Using High Resolution Mass Spectrometry Spectral Data

Shandilya¹,

Israni²,

Joseph³

et al. 2017

IJAMSC

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The study focused on the application of high-resolution mass spectrometry for the identification of impurities in pharmaceutical small molecules. A high-performance liquid chromatography (HPLC) coupled high resolution mass spectrometer (HRMS) was used for identification of oxidative degradation impurities (DIs) of lansoprazole. The utilization of HRMS facilitates to determine the accurate mass of impurities and their fragment/product ions. A fast mass spectrometer (MS) compatible reverse phase chromatography method was used to investigate the oxidative stressed impurities. HPLC column; C18 (50 × 4.6 mm, 3.5 µm) was used with gradient elution. Spectral data acquired using information dependent acquisition (IDA) with real time dynamic background subtraction algorithm (DBS). Three oxidative impurities: DI-I (m/z 386.0781), DI-II (m/z 402.0734) and DI-III (m/z 386.0785), was observed during this study; interpretation of high resolution spectral data of all three impurities was carried out; elemental composition and molecular structure was proposed for major fragments. In this study mass error was found ≤7.7 parts per million (ppm).

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Prediction of the Fragmentation Pathway of Atorvastatin by Using High Resolution Collision Induced Dissociation (HR-MS/MS) Spectral Information

Cited by 3 publications

References 6 publications

Prediction of the Fragmentation Pathway of Valsartan Protonated Ion

Prediction of the Fragmentation Pathway of Valsartan Protonated Ion

Prediction of the Fragmentation Pathway of Atorvastatin De-Protonated Ion

Identification of Oxidative Degradation Products of Lansoprazole by Using High Resolution Mass Spectrometry Spectral Data

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