Elemental Analysis of Organic Species with Electron Ionization High-Resolution Mass Spectrometry

2007 ◽  
Vol 79 (21) ◽  
pp. 8350-8358 ◽  
Author(s):  
Allison C. Aiken ◽  
Peter F. DeCarlo ◽  
Jose L. Jimenez
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Elemental Analysis ◽  
High Resolution Mass Spectrometry ◽  
Electron Ionization ◽  
Organic Species ◽  
High Resolution Mass ◽  
Resolution Mass

scholarly journals Development and application of an in-house library and workflow for gas chromatography–electron ionization–accurate-mass/high-resolution mass spectrometry screening of environmental samples

2021 ◽  
Author(s):  
Verónica Castro ◽  
José Benito Quintana ◽  
Javier López-Vázquez ◽  
Nieves Carro ◽  
Julio Cobas ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Screening Method ◽  
Electron Ionization ◽  
Passive Samplers ◽  
Accurate Mass ◽  
High Resolution Mass ◽  
Resolution Mass

Abstract This work presents an optimized gas chromatography–electron ionization–high-resolution mass spectrometry (GC-EI-HRMS) screening method. Different method parameters affecting data processing with the Agilent Unknowns Analysis SureMass deconvolution software were optimized in order to achieve the best compromise between false positives and false negatives. To this end, an accurate-mass library of 26 model compounds was created. Then, five replicates of mussel extracts were spiked with a mixture of these 26 compounds at two concentration levels (10 and 100 ng/g dry weight in mussel, 50 and 500 ng/mL in extract) and injected in the GC-EI-HRMS system. The results of these experiments showed that accurate mass tolerance and pure weight factor (combination of reverse-forward library search) are the most critical factors. The validation of the developed method afforded screening detection limits in the 2.5–5 ng range for passive sampler extracts and 1–2 ng/g for mussel sample extracts, and limits of quantification in the 0.6–3.2 ng and 0.1–1.8 ng/g range, for the same type of samples, respectively, for 17 model analytes. Once the method was optimized, an accurate-mass HRMS library, containing retention indexes, with ca. 355 spectra of derivatized and non-derivatized compounds was generated. This library (freely available at https://doi.org/10.5281/zenodo.5647960), together with a modified Agilent Pesticides Library of over 800 compounds, was applied to the screening of passive samplers, both of polydimethylsiloxane and polar chemical integrative samplers (POCIS), and mussel samples collected in Galicia (NW Spain), where a total of 75 chemicals could be identified.

A rapid method to assess a broad inventory of organic species in marine sediments using ultra-high resolution mass spectrometry

2016 ◽  
Vol 30 (11) ◽  
pp. 1273-1282 ◽  
Author(s):  
Jagoš R. Radović ◽  
Renzo C. Silva ◽  
Ryan W. Snowdon ◽  
Melisa Brown ◽  
Steve Larter ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Rapid Method ◽  
Marine Sediments ◽  
High Resolution Mass Spectrometry ◽  
Organic Species ◽  
High Resolution Mass ◽  
Resolution Mass

scholarly journals (2,3-Dihydro-1H-indol-5-ylmethyl)amine

Molbank ◽  
10.3390/m1248 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1248
Author(s):  
Vladimir A. Ogurtsov ◽  
Oleg A. Rakitin
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Ir Spectroscopy ◽  
Elemental Analysis ◽  
13C Nmr ◽  
High Resolution Mass Spectrometry ◽  
Pharmacological Properties ◽  
High Resolution Mass ◽  
Resolution Mass

New (2,3-dihydro-1H-indol-5-ylmethyl)amine was synthesized from 2-((1-acetylindolin-5-yl)methyl)isoindoline-1,3-dione by simultaneous deprotection of phthalimide and acetyl groups. The structure of the newly synthesized compounds was established by elemental analysis, high resolution mass-spectrometry, 1H, 13C NMR and IR spectroscopy and mass-spectrometry. The resulting compound is a convenient intermediate for various disubstituted 1-(indolin-5-yl)methanamines, which may be of interest as substances with useful pharmacological properties.

scholarly journals 4-Chloro-6-(chloromethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Molbank ◽  
10.3390/m1253 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1253
Author(s):  
Vladimir Ogurtsov ◽  
Oleg Rakitin
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Ir Spectroscopy ◽  
Elemental Analysis ◽  
13C Nmr ◽  
High Resolution Mass Spectrometry ◽  
Pharmacological Properties ◽  
High Resolution Mass ◽  
Resolution Mass

A novel 4-chloro-6-(chloromethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine was prepared by a rational and short two-step synthesis from commercially available ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate via 6-(chloromethyl)-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one. The structure of the synthesized compounds was established by elemental analysis, high-resolution mass-spectrometry, 1H, 13C-NMR and IR spectroscopy and mass-spectrometry. 4-Chloro-6-(chloromethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine is a convenient intermediate for various disubstituted 1-methyl-1H-pyrazolo[3,4-d]pyrimidines, which may be of interest as substances with useful pharmacological properties.

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