Screening in veterinary drug analysis and sports doping control based on full-scan, accurate-mass spectrometry

A common trend in food contaminants and sports doping control is towards a limited number of targeted, full-scan, accurate-mass spectrometry (MS) methods based on time-of-flight (TOF) or Fourier-transform orbital trap (Orbitrap) mass analyzers. Retrospective analysis of the full-scan datasets of signals from emerging contaminants, novel metabolites and illegal designer substances is a major step forward. We present data from recent applications of gas chromatography with TOF-MS, ultra-high-performance liquid chromatography (LC) with TOF-MS and LC-Orbitrap MS in the screening of European Commission-regulated veterinary drugs and other contaminants in foods, and World Anti-Doping Agency-prohibited substances. We discuss the potential impact of these new approaches on future developments.

[1]  E. Birks,et al.  Quantification of clenbuterol in equine plasma, urine and tissue by liquid chromatography coupled on-line with quadrupole time-of-flight mass spectrometry. , 2002, Rapid communications in mass spectrometry : RCM.

[2]  M. Ibáñez,et al.  Investigating the presence of pesticide transformation products in water by using liquid chromatography-mass spectrometry with different mass analyzers. , 2008, Journal of mass spectrometry : JMS.

[3]  S. Johansen,et al.  Simultaneous screening and quantification of 52 common pharmaceuticals and drugs of abuse in hair using UPLC-TOF-MS. , 2010, Forensic science international.

[4]  H. Mol,et al.  Full scan MS in comprehensive qualitative and quantitative residue analysis in food and feed matrices: How much resolving power is required? , 2009 .

[5]  M. Nielen,et al.  Residue analysis of veterinary drugs and growth-promoting agents , 2007 .

[6]  U. Brinkman,et al.  Analytical strategies for residue analysis of veterinary drugs and growth-promoting agents in food-producing animals--a review. , 2005, Journal of chromatography. A.

[7]  Makarov,et al.  Electrostatic axially harmonic orbital trapping: a high-performance technique of mass analysis , 2000, Analytical chemistry.

[8]  E. Vuori,et al.  Toxicological screening with formula-based metabolite identification by liquid chromatography/time-of-flight mass spectrometry. , 2003, Analytical chemistry.

[9]  A. Kaufmann,et al.  Quantitative multiresidue method for about 100 veterinary drugs in different meat matrices by sub 2-microm particulate high-performance liquid chromatography coupled to time of flight mass spectrometry. , 2008, Journal of chromatography. A.

[10]  Brian Kinsella,et al.  Current trends in sample preparation for growth promoter and veterinary drug residue analysis. , 2009, Journal of chromatography. A.

[11]  Generic sample preparation combined with high-resolution liquid chromatography–time-of-flight mass spectrometry for unification of urine screening in doping-control laboratories , 2010, Analytical and bioanalytical chemistry.

[12]  M. Nielen,et al.  Comprehensive screening and quantification of veterinary drugs in milk using UPLC–ToF-MS , 2008, Analytical and bioanalytical chemistry.

[13]  B. Le Bizec,et al.  Options for veterinary drug analysis using mass spectrometry. , 2009, Journal of chromatography. A.

[14]  J. V. Sancho,et al.  Methodical approach for the use of GC-TOF MS for screening and confirmation of organic pollutants in environmental water. , 2007, Journal of mass spectrometry : JMS.

[15]  A. Fernández-Alba,et al.  Searching for non-target chlorinated pesticides in food by liquid chromatography/time-of-flight mass spectrometry. , 2005, Rapid communications in mass spectrometry : RCM.

[16]  A Kaufmann,et al.  Validation of multiresidue methods for veterinary drug residues; related problems and possible solutions. , 2009, Analytica chimica acta.

[17]  M. Nielen,et al.  Preventive doping control screening analysis of prohibited substances in human urine using rapid-resolution liquid chromatography/high-resolution time-of-flight mass spectrometry. , 2010, Rapid communications in mass spectrometry : RCM.

[18]  M. Bartlett,et al.  Quantitative gas chromatography/time-of-flight mass spectrometry: a review. , 2007, Biomedical chromatography : BMC.

[19]  L. Bowers.  The analytical chemistry of drug monitoring in athletes. , 2009, Annual review of analytical chemistry.

[20]  R. Vreeken,et al.  Liquid chromatography with triple-quadrupole and quadrupole-time-of-flight mass spectrometry for the determination of micro-constituents – a comparison , 2004, Analytical and bioanalytical chemistry.

[21]  M. Nielen,et al.  Liquid chromatography–electrospray ionisation-mass spectrometry based method for the determination of estradiol benzoate in hair of cattle , 2005 .

[22]  M. Blokland,et al.  Confirmatory analysis of Trenbolone using accurate mass measurement with LC/TOF-MS. , 2008, Analytica chimica acta.

[23]  A. Fernández-Alba,et al.  Liquid chromatography with time-of-flight mass spectrometry for simultaneous determination of chemotherapeutant residues in salmon , 2006 .

[24]  M. Ibáñez,et al.  Combined use of GC-TOF MS and UHPLC-(Q)TOF MS to investigate the presence of nontarget pollutants and their metabolites in a case of honeybee poisoning. , 2009, Journal of agricultural and food chemistry.

[25]  A. Kaufmann,et al.  Ultra-performance liquid chromatography coupled to time of flight mass spectrometry (UPLC-TOF): a novel tool for multiresidue screening of veterinary drugs in urine. , 2007, Analytica chimica acta.

[26]  A. Pelander,et al.  A general screening method for doping agents in human urine by solid phase extraction and liquid chromatography/time-of-flight mass spectrometry. , 2007, Analytica chimica acta.

[27]  Sara Bogialli,et al.  Matrix solid-phase dispersion as a valuable tool for extracting contaminants from foodstuffs. , 2007, Journal of biochemical and biophysical methods.

[28]  M. Koupparis,et al.  Direct injection horse urine analysis for the quantification and identification of threshold substances for doping control. III. Determination of salicylic acid by liquid chromatography/quadrupole time-of-flight mass spectrometry , 2009, Analytical and bioanalytical chemistry.

[29]  K. Granelli,et al.  Rapid multi-residue method for the quantitative determination and confirmation of glucocorticosteroids in bovine milk using liquid chromatography-electrospray ionization-tandem mass spectrometry. , 2007, Analytica chimica acta.

[30]  F. Botrè,et al.  A screening method for the detection of synthetic glucocorticosteroids in human urine by liquid chromatography–mass spectrometry based on class-characteristic fragmentation pathways , 2008, Analytical and bioanalytical chemistry.

[31]  M. Marazuela,et al.  A review of novel strategies of sample preparation for the determination of antibacterial residues in foodstuffs using liquid chromatography-based analytical methods. , 2009, Analytica chimica acta.

[32]  W. Schänzer,et al.  Analytical methods for the detection of clenbuterol. , 2009, Bioanalysis.

[33]  F. André,et al.  Study of 17β-estradiol-3-benzoate, 17α-methyltestosterone and medroxyprogesterone acetate fixation in bovine hair , 2005 .

[34]  M. Kitayama,et al.  Simultaneous Determination of Residual Veterinary Drugs in Bovine, Porcine, and Chicken Muscle Using Liquid Chromatography Coupled with Electrospray Ionization Tandem Mass Spectrometry , 2006, Bioscience, biotechnology, and biochemistry.

[35]  M. Koupparis,et al.  Direct injection liquid chromatography/electrospray ionization mass spectrometric horse urine analysis for the quantification and confirmation of threshold substances for doping control. II. Determination of theobromine. , 2009, Rapid communications in mass spectrometry : RCM.

[36]  Corey D Broeckling,et al.  MET-IDEA: data extraction tool for mass spectrometry-based metabolomics. , 2006, Analytical chemistry.

[37]  Yolanda Picó,et al.  Recent trends in liquid chromatography-tandem mass spectrometry to determine pesticides and their metabolites in food , 2007 .

[38]  M. Nielen,et al.  Searching for in silico predicted metabolites and designer modifications of (cortico)steroids in urine by high-resolution liquid chromatography/time-of-flight mass spectrometry. , 2009, Rapid communications in mass spectrometry : RCM.

[39]  M. Castellari,et al.  Hair analysis for veterinary drug monitoring in livestock production. , 2006, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[40]  R. Abagyan,et al.  XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. , 2006, Analytical chemistry.

[41]  M. Nielen,et al.  Metabolomics approach to anabolic steroid urine profiling of bovines treated with prohormones. , 2009, Analytical chemistry.

[42]  Amadeo R. Fernández-Alba,et al.  Comprehensive screening of target, non-target and unknown pesticides in food by LC-TOF-MS , 2007 .

[43]  Tania Portolés,et al.  Target and nontarget screening of organic micropollutants in water by solid-phase microextraction combined with gas chromatography/high-resolution time-of-flight mass spectrometry. , 2007, Analytical chemistry.

[44]  Alexander Erban,et al.  TagFinder for the quantitative analysis of gas chromatography - mass spectrometry (GC-MS)-based metabolite profiling experiments , 2008, Bioinform..

[45]  Amadeo R Fernández-Alba,et al.  Quantitation and accurate mass analysis of pesticides in vegetables by LC/TOF-MS. , 2005, Analytical chemistry.

[46]  M. Danaher,et al.  Review of methodology for the determination of benzimidazole residues in biological matrices. , 2007, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[47]  A. Kaufmann,et al.  Strategies to avoid false negative findings in residue analysis using liquid chromatography coupled to time-of-flight mass spectrometry. , 2006, Rapid communications in mass spectrometry : RCM.

[48]  A. Makarov,et al.  Performance evaluation of a hybrid linear ion trap/orbitrap mass spectrometer. , 2006, Analytical chemistry.

[49]  C. Peteghem,et al.  Confirmation of the identity of residues using quadrupole time-of-flight mass spectrometry , 2005 .

[50]  Jon W Wong,et al.  Organohalogen and organophosphorous pesticide method for ginseng root--a comparison of gas chromatography-single quadrupole mass spectrometry with high resolution time-of-flight mass spectrometry. , 2009, Analytical chemistry.

[51]  S. Croubels,et al.  Residue analysis: Future trends from a historical perspective. , 2009, Journal of chromatography. A.

[52]  M. Koupparis,et al.  Direct injection LC/ESI-MS horse urine analysis for the quantification and identification of threshold substances for doping control. I. Determination of hydrocortisone. , 2008, Journal of mass spectrometry : JMS.

[53]  H. Mol,et al.  Toward a generic extraction method for simultaneous determination of pesticides, mycotoxins, plant toxins, and veterinary drugs in feed and food matrixes. , 2008, Analytical chemistry.

[54]  E. Virus,et al.  Introduction of HPLC/orbitrap mass spectrometry as screening method for doping control. , 2008, Journal of mass spectrometry : JMS.

[55]  E. Cognard,et al.  Comprehensive fast multiresidue screening of 150 veterinary drugs in milk by ultra-performance liquid chromatography coupled to time of flight mass spectrometry. , 2009, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[56]  P. Kintz,et al.  Clenbuterol determination in calf hair by UPLC-MS-MS: case report of a fraudulent use for cattle growth. , 2007, Journal of analytical toxicology.

[57]  F. Botrè,et al.  A fast liquid chromatographic/mass spectrometric screening method for the simultaneous detection of synthetic glucocorticoids, some stimulants, anti-oestrogen drugs and synthetic anabolic steroids. , 2006, Rapid communications in mass spectrometry : RCM.

[58]  T. Benter,et al.  Ultrasensitive determination of polycyclic aromatic compounds with atmospheric-pressure laser ionization as an interface for GC/MS. , 2007, Analytical chemistry.

[59]  M. Nielen,et al.  Screening and confirmation criteria for hormone residue analysis using liquid chromatography accurate mass time-of-flight, Fourier transform ion cyclotron resonance and orbitrap mass spectrometry techniques. , 2007, Analytica chimica acta.

[60]  A. Fernández-Alba,et al.  Matching unknown empirical formulas to chemical structure using LC/MS TOF accurate mass and database searching: example of unknown pesticides on tomato skins. , 2005, Journal of Chromatography A.

[61]  Martin Krauss,et al.  LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns , 2010, Analytical and bioanalytical chemistry.

[62]  J. Gómez,et al.  A versatile liquid chromatography–tandem mass spectrometry system for the analysis of different groups of veterinary drugs , 2005 .

[63]  L Avois,et al.  Fast analysis of doping agents in urine by ultra-high-pressure liquid chromatography-quadrupole time-of-flight mass spectrometry I. Screening analysis. , 2009, Journal of chromatography. A.

[64]  M. Koupparis,et al.  Gas chromatographic quantitative structure-retention relationships of trimethylsilylated anabolic androgenic steroids by multiple linear regression and partial least squares. , 2009, Journal of chromatography. A.

[65]  Mark Harrison,et al.  Performance optimisation of a new-generation orthogonal-acceleration quadrupole-time-of-flight mass spectrometer. , 2008, Rapid communications in mass spectrometry : RCM.

[66]  G. Siuzdak,et al.  XCMS2: processing tandem mass spectrometry data for metabolite identification and structural characterization. , 2008, Analytical chemistry.

[67]  A. Polettini,et al.  A direct screening procedure for diuretics in human urine by liquid chromatography-tandem mass spectrometry with information dependent acquisition. , 2007, Clinica chimica acta; international journal of clinical chemistry.

[68]  M. Nielen,et al.  Preventive doping control analysis: liquid and gas chromatography time-of-flight mass spectrometry for detection of designer steroids. , 2007, Rapid communications in mass spectrometry : RCM.

[69]  R. Peters,et al.  Multi-residue screening of veterinary drugs in egg, fish and meat using high-resolution liquid chromatography accurate mass time-of-flight mass spectrometry. , 2009, Journal of chromatography. A.

[70]  Ilkka Ojanperä,et al.  Screening for Basic Drugs in Hair of Drug Addicts by Liquid Chromatography/Time-of-Flight Mass Spectrometry , 2008, Therapeutic drug monitoring.

[71]  Arjen Lommen,et al.  MetAlign: interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing. , 2009, Analytical chemistry.

[72]  K. Granelli,et al.  Rapid multi-residue screening of antibiotics in muscle and kidney by liquid chromatography-electrospray ionization-tandem mass spectrometry. , 2007, Analytica chimica acta.

[73]  M. Nielen,et al.  Multi residue screening of intact testosterone esters and boldenone undecylenate in bovine hair using liquid chromatography electrospray tandem mass spectrometry. , 2006, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[74]  M. Nielen,et al.  Identification of anabolic steroids and derivatives using bioassay-guided fractionation, UHPLC/TOFMS analysis and accurate mass database searching. , 2010, Analytica chimica acta.

[75]  Félix Hernández,et al.  Rapid non-target screening of organic pollutants in water by ultraperformance liquid chromatography coupled to time-of-light mass spectrometry , 2008 .

[76]  M. Nielen,et al.  Full-scan accurate mass selectivity of ultra-performance liquid chromatography combined with time-of-flight and orbitrap mass spectrometry in hormone and veterinary drug residue analysis , 2009, Journal of the American Society for Mass Spectrometry.

[77]  A. Pelander,et al.  Generic sample preparation and dual polarity liquid chromatography-time-of-flight mass spectrometry for high-throughput screening in doping analysis. , 2009, Drug testing and analysis.

[78]  Prabha Dwivedi,et al.  Ion mobility-mass spectrometry. , 2008, Journal of mass spectrometry : JMS.