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Unexpected peaks in tandem mass spectra due to reaction of product ions with residual water in mass spectrometer collision cells

RATIONALE Certain product ions in electrospray ionization tandem mass spectrometry are found to react with residual water in the collision cell. This reaction often leads to the formation of ions that cannot be formed directly from the precursor ions, and this complicates the mass spectra and may di... Full description

Journal Title: Rapid Communications in Mass Spectrometry 15 December 2014, Vol.28(23), pp.2645-2660
Main Author: Neta, Pedatsur
Other Authors: Farahani, Mahnaz , Simón‐Manso, Yamil , Liang, Yuxue , Yang, Xiaoyu , Stein, Stephen E.
Format: Electronic Article Electronic Article
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ID: ISSN: 0951-4198 ; E-ISSN: 1097-0231 ; DOI: 10.1002/rcm.7055
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recordid: wj10.1002/rcm.7055
title: Unexpected peaks in tandem mass spectra due to reaction of product ions with residual water in mass spectrometer collision cells
format: Article
creator:
  • Neta, Pedatsur
  • Farahani, Mahnaz
  • Simón‐Manso, Yamil
  • Liang, Yuxue
  • Yang, Xiaoyu
  • Stein, Stephen E.
subjects:
  • Methane
  • Ions
  • Phosphates
  • Cations
  • Energy
  • Pesticides
  • Mass Spectrometry
  • Metabolites
  • Folic Acid
  • Drugs
  • USA
  • Air Pollution
ispartof: Rapid Communications in Mass Spectrometry, 15 December 2014, Vol.28(23), pp.2645-2660
description: RATIONALE Certain product ions in electrospray ionization tandem mass spectrometry are found to react with residual water in the collision cell. This reaction often leads to the formation of ions that cannot be formed directly from the precursor ions, and this complicates the mass spectra and may distort MRM (multiple reaction monitoring) results. METHODS Various drugs, pesticides, metabolites, and other compounds were dissolved in acetonitrile/water/formic acid and studied by electrospray ionization mass spectrometry to record their MS super(2) and MS super(n) spectra in several mass spectrometers (QqQ, QTOF, IT, and Orbitrap HCD). Certain product ions were found to react with residual water in collision cells. The reaction was confirmed by MS super(n) studies and the rate of reaction was determined in the IT instrument using zero collision energy and variable activation times. RESULTS Examples of product ions reacting with water include phenyl and certain substituted phenyl cations, benzoyl-type cations formed from protonated folic acid and similar compounds by loss of the glutamate moiety, product ions formed from protonated cyclic siloxanes by loss of methane, product ions formed from organic phosphates, and certain negative ions. The reactions of product ions with residual water varied greatly in their rate constant and in the extent of reaction (due to isomerization). CONCLUSIONS Various types of product ions react with residual water in mass spectrometer collision cells. As a result, tandem mass spectra may contain unexplained peaks and MRM results may be distorted by the occurrence of such reactions. These often unavoidable reactions must be taken into account when annotating peaks in tandem mass spectra and when interpreting MRM results. Published in 2014. This article is a U.S. Government work and is in the public domain in the USA.
language:
source:
identifier: ISSN: 0951-4198 ; E-ISSN: 1097-0231 ; DOI: 10.1002/rcm.7055
fulltext: fulltext
issn:
  • 0951-4198
  • 09514198
  • 1097-0231
  • 10970231
url: Link


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titleUnexpected peaks in tandem mass spectra due to reaction of product ions with residual water in mass spectrometer collision cells
creatorNeta, Pedatsur ; Farahani, Mahnaz ; Simón‐Manso, Yamil ; Liang, Yuxue ; Yang, Xiaoyu ; Stein, Stephen E.
ispartofRapid Communications in Mass Spectrometry, 15 December 2014, Vol.28(23), pp.2645-2660
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subjectMethane ; Ions ; Phosphates ; Cations ; Energy ; Pesticides ; Mass Spectrometry ; Metabolites ; Folic Acid ; Drugs ; USA ; Air Pollution;
descriptionRATIONALE Certain product ions in electrospray ionization tandem mass spectrometry are found to react with residual water in the collision cell. This reaction often leads to the formation of ions that cannot be formed directly from the precursor ions, and this complicates the mass spectra and may distort MRM (multiple reaction monitoring) results. METHODS Various drugs, pesticides, metabolites, and other compounds were dissolved in acetonitrile/water/formic acid and studied by electrospray ionization mass spectrometry to record their MS super(2) and MS super(n) spectra in several mass spectrometers (QqQ, QTOF, IT, and Orbitrap HCD). Certain product ions were found to react with residual water in collision cells. The reaction was confirmed by MS super(n) studies and the rate of reaction was determined in the IT instrument using zero collision energy and variable activation times. RESULTS Examples of product ions reacting with water include phenyl and certain substituted phenyl cations, benzoyl-type cations formed from protonated folic acid and similar compounds by loss of the glutamate moiety, product ions formed from protonated cyclic siloxanes by loss of methane, product ions formed from organic phosphates, and certain negative ions. The reactions of product ions with residual water varied greatly in their rate constant and in the extent of reaction (due to isomerization). CONCLUSIONS Various types of product ions react with residual water in mass spectrometer collision cells. As a result, tandem mass spectra may contain unexplained peaks and MRM results may be distorted by the occurrence of such reactions. These often unavoidable reactions must be taken into account when annotating peaks in tandem mass spectra and when interpreting MRM results. Published in 2014. This article is a U.S. Government work and is in the public domain in the USA.
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