Selective determination of non-biodegradable polar, organic pollutants in waste water related to functional groups using flow injection combined with tandem mass spectrometry

1996 ◽  
Vol 34 (7-8) ◽  
pp. 21-28 ◽  
Author(s):  
H. Fr. Schröder
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Functional Groups ◽  
Organic Pollutants ◽  
Molar Mass ◽  
Sewage Treatment ◽  
Tandem Mass ◽  
Screening Process ◽  
Selective Determination ◽  
Characteristic Fragment

Effluents of biological sewage treatment plants mainly contain non-biodegradable, polar, organic pollutants of biogenic and anthropogenic origin. This paper presents a substance-specific determination method for these compounds, which are partly able to reach drinking water during the soil filtration process. Tandem mass spectrometry (MS/MS) combined with softly ionizing interfaces is applied for this purpose. The behaviour of the functional groups of these pollutants - forming characteristic fragment ions under MS/MS conditions and abstracting neutral particles - is used for detection. With help from this screening process on specific functional groups it is possible to establish the presence of substance groups with similar behaviour in the aquatic environment. Additionally this analytical procedure provides information on the molar mass of the pollutants detected. In a second step the compounds characterized by the molar mass and belonging to a group of pollutants with specific functional groups can be identified using MS/MS.

scholarly journals Potential of liquid chromatography–atmospheric pressure chemical ionisation tandem mass spectrometry for determination of fosetyl-aluminium residues in dried hops

2011 ◽  
Vol 22 (No. 1) ◽  
pp. 24-28
Author(s):  
J. Poustka ◽  
J. Hajšlová ◽  
K. Holadová ◽  
K. Nováková
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Tandem Mass Spectrometry ◽  
Atmospheric Pressure ◽  
Tandem Mass ◽  
Method Performance ◽  
Selective Determination ◽  
Pressure Chemical ◽  
Chemical Ionisation

New analytical procedure for the determination of fosetyl-aluminium in hop cones (also called “hops”) was developed. Liquid chromatography–atmospheric pressure chemical ionisation tandem mass spectrometry (LC–APCI-MS/MS) allowed a highly selective determination of this fungicide which facilitated the sample preparation. The sufficiently low detection limit (1 mg/kg of dried hops) with the acceptable method performance characteristics (RSD 9%, recovery 76% – at the level of 10 mg/kg) complies with the need to inspect the observance of maximal residual limit 100 mg/kg. The application of LC-MS technique thus provided an effective way of fosetyl-aluminium determination in the complex hops matrix.  

Graph Based Machine Learning Interprets Diagnostic Isomer-Selective Ion-Molecule Reactions in Tandem Mass Spectrometry

2019 ◽  
Author(s):  
Jonathan A Fine ◽  
Judy Kuan-Yu Liu ◽  
Armen Beck ◽  
Kawthar Alzarieni ◽  
Xin Ma ◽  
...  
Keyword(s):  
Machine Learning ◽  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Functional Groups ◽  
Chemical Reactivity ◽  
Chemical Characterization ◽  
Training Data ◽  
Tandem Mass ◽  
Tree Model ◽  
Ion Molecule Reactions

Diagnostic ion-molecule reactions using tandem mass spectrometry can differentiate between isomeric compounds unlike a popular collision-activated dissociation methodology for the identification of previously unknown mixtures. Selected neutral reagents, such as 2-methoxypropene (MOP) are introduced into an ion trap mass spectrometer and react with protonated analytes to produce product ions diagnostic of the functional groups present in the analyte. However, the interpretation and understanding of specific reactions are challenging and time-consuming for chemical characterization. Here, we introduce a first bootstrapped decision tree model trained on 36 known ion-molecule reactions with MOP using graph-based connectivity of analyte’s functional groups as input. A Cohen Kappa statistic of 0.72 was achieved, suggesting substantial inter-model reliability on limited training data. Prospective diagnostic product predictions were made and validated for 14 previously unpublished analytes . Chemical reactivity flowcharts were introduced to understand the decisions made by the machine learning method that will be useful for chemists.<br>

Electrospray Ionization Tandem Mass Spectrometry of 3-[4-Bis-N,N-(2-Chloroethyl)Aminophenyl]Acetates of the Estrane Series

2007 ◽  
Vol 13 (3) ◽  
pp. 207-211 ◽  
Author(s):  
V.I. Kadentsev ◽  
A.O. Chizhov ◽  
O.S. Chizhov ◽  
N.G. Kolotyrkina ◽  
A.A. Kutin ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Electrospray Ionization ◽  
Quantum Chemical Calculations ◽  
Functional Groups ◽  
Quantum Chemical ◽  
Tandem Mass ◽  
Simplified Models ◽  
Fragmentation Pathways ◽  
Ionization Tandem Mass Spectrometry

Collision-induced fragmentation of the [M + Na]+ and [M + H]+ ions generated from 3-[4- bis-N,N-(2-chloroethyl)aminophenyl]-acetates in the estrane series under electrospray/ionization was studied. Some regularities in fragmentation pathways depending on the nature of functional groups were established. Formation of the [(M + Na) – NaCl]+ ions along with [(M + Na) – HCl]+ ions from the [M + Na]+ ions was explained using quantum chemical calculations for some simplified models.

Sign in / Sign up

Export Citation Format

Share Document