Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis PDF
Preview Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis
Comprehensive Analytical Chemistry Volume 71 Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis Advisory Board JosephA.Caruso UniversityofCincinnati,Cincinnati,OH,USA HendrikEmons JointResearch Centre,Geel,Belgium GaryHieftje IndianaUniversity,Bloomington,IN, USA KiyokatsuJinno ToyohashiUniversityofTechnology,Toyohashi,Japan UweKarst UniversityofMu¨nster,Mu¨nster,Germany Gyro¨gyMarko-Varga AstraZeneca, Lund,Sweden JanuszPawliszyn UniversityofWaterloo,Waterloo,Ont.,Canada SusanRichardson USEnvironmentalProtection Agency,Athens,GA,USA Comprehensive Analytical Chemistry Volume 71 Applications of Time-of- Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis Edited by Sandra Pe´rez Institute of Environmental Assessment and Water Research e Spanish National Research Council (IDAEA-CSIC), Barcelona, Spain Peter Eichhorn Institute of Environmental Assessment and Water Research e Spanish National Research Council (IDAEA-CSIC), Barcelona, Spain Damia` Barcelo´ Institute of Environmental Assessment and Water Research e Spanish National Research Council (IDAEA-CSIC), Barcelona, Spain AMSTERDAMlBOSTONl HEIDELBERGlLONDON NEWYORKlOXFORDl PARISlSANDIEGO SANFRANCISCOlSINGAPORElSYDNEYlTOKYO Elsevier Radarweg29,POBox211,1000AEAmsterdam, Netherlands The Boulevard,LangfordLane,Kidlington,OxfordOX51GB,UK 50HampshireStreet,5thFloor,Cambridge,MA02139,USA Copyright©2016Elsevier B.V.Allrightsreserved. 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Acen˜a, Institute of Environmental Assessment and Water Research e Spanish NationalResearch Council(IDAEA-CSIC),Barcelona, Spain G. Balcells, Hospital del Mar Medical Research Institute (IMIM); Pompeu Fabra University,Barcelona, Spain K. Bhavsar, National Institute of Pharmaceutical Education and Research (NIPER), Punjab,India M.Bromirski,ThermoFisherScientific, Bremen,Germany I.Carpinteiro,UniversityofSantiagodeCompostela,SantiagodeCompostela,Spain; Universite´ deBordeaux-CNRS,Talence, France P. Eichhorn, Institute of Environmental Assessment and Water Research e Spanish NationalResearch Council(IDAEA-CSIC),Barcelona, Spain A.R.Ferna´ndez-Alba,UniversityofAlmer´ıa,Almer´ıa,Spain C.Ferna´ndez-Ramos,Charles University,HradecKra´love´,Czech Republic I.Ferrer,UniversityofColorado, Boulder,CO,UnitedStates J.C.Fjeldsted,AgilentTechnologies, SantaClara,CA,UnitedStates P.Gago-Ferrero,NationalandKapodistrianUniversityofAthens,Athens,Greece P.Gardinali,FloridaInternationalUniversity,Miami,FL,UnitedStates X.Ge,HealthSciences Authority,Singapore M.M.Go´mez-Ramos,UniversityofAlmer´ıa,Almer´ıa,Spain I.Gonza´lez-Marin˜o,UniversityofSantiagodeCompostela,SantiagodeCompostela, Spain;IRCCSdIstitutodiRicercheFarmacologiche“MarioNegri”,Milan,Italy N.Heuett,FloridaInternational University,Miami,FL, UnitedStates J. Hollender, Eawag: Swiss Federal Institute of Aquatic Science and Technology, Du¨bendorf, Switzerland; Institute of Biogeochemistry and Pollutant Dynamics, Zu¨rich,Switzerland S.Jhajra,Johnson&JohnsonPrivateLimited,Mumbai,India K.J.Jobst,OntarioMinistryoftheEnvironmentandClimateChange,Etobicoke,ON, Canada; McMaster University,Hamilton,ON,Canada C.-L.Kee,Health SciencesAuthority,Singapore O.S.Keen,UniversityofNorthCarolina, Charlotte,NC,UnitedStates M.Krauss,Helmholtz-CentreforEnvironmentalResearcheUFZ,Leipzig,Germany xiii xiv ContributorstoVolume71 M.K. Ladumor, National Institute of Pharmaceutical Education and Research (NIPER),Punjab,India Y.Lester,TelAvivUniversity,TelAviv,Israel M.-Y.Low,HealthSciences Authority,Singapore A.A.Makarov,ThermoFisher Scientific,Bremen,Germany C.P.B.Martins,ThermoFisherScientific,San Jose,CA,UnitedStates E.Moyano,UniversityofBarcelona, Barcelona,Spain O´. Nu´n˜ez, University of Barcelona; Serra Hu´nter Program, Generalitat de Catalunya, Barcelona,Spain X.Ortiz-Almirall,OntarioMinistry oftheEnvironmentandClimateChange, Etobicoke,ON,Canada J.A.Padilla-Sa´nchez,UniversityofAlmer´ıa,Almer´ıa,Spain A. Patil, National Institute of Pharmaceutical Education and Research (NIPER), Punjab,India M.Pena-Abaurrea,CepsaResearchCenter,Madrid,Spain S.Pe´rez,InstituteofEnvironmentalAssessment andWaterResearch eSpanish NationalResearchCouncil(IDAEA-CSIC),Barcelona, Spain C. Postigo, Institute for Environmental Assessment and Water Research e Spanish NationalResearchCouncil(IDAEA-CSIC),Barcelona, Spain O.J.Pozo,HospitaldelMarMedical Research Institute(IMIM),Barcelona, Spain B.Prasad,UniversityofWashington,Seattle,WA,UnitedStates C.Prasse,UC Berkeley,BerkeleyCA,UnitedStates M.C.Prieto Conaway,ThermoFisherScientific, SanJose,CA,UnitedStates J.B.Quintana,UniversityofSantiagodeCompostela,SantiagodeCompostela,Spain Ł.Rajski,UniversityofAlmer´ıa,Almer´ıa,Spain E.J.Reiner,OntarioMinistryoftheEnvironmentandClimateChange,Etobicoke,ON, Canada;UniversityofToronto,Toronto,ON,Canada S.D.Richardson,UniversityofSouthCarolina,Columbia,SC,UnitedStates R.Rodil,UniversityofSantiagodeCompostela,Santiago deCompostela,Spain I.Rodr´ıguez,UniversityofSantiago deCompostela,SantiagodeCompostela, Spain E.L.Schymanski,Eawag:SwissFederalInstituteofAquaticScienceandTechnology, Du¨bendorf, Switzerland R.Sero´,UniversityofBarcelona, Barcelona,Spain S. Singh, National Institute of Pharmaceutical Education and Research (NIPER), Punjab,India T.A.Ternes,Bundesanstaltfu¨rGewa¨sserkunde(BfG),Koblenz,Germany N.S.Thomaidis,NationalandKapodistrianUniversityofAthens,Athens,Greece ContributorstoVolume71 xv E.M.Thurman,UniversityofColorado,Boulder,CO,UnitedStates S. Tiwari, National Institute of Pharmaceutical Education and Research (NIPER), Punjab,India R. Ventura, Hospital del Mar Medical Research Institute (IMIM); Pompeu Fabra University,Barcelona, Spain J.H.Writer,UniversityofColorado, Boulder,CO,UnitedStates Y.Zeng,HealthSciences Authority,Singapore Series Editor’s Preface I am glad to introduce this new volumeon Applications ofTOFand Orbitrap Mass Spectrometry in Environmental, Food, Doping and Forensic Analysis editedbySandraPe´rez,PeterEichhornandmyself.Thereasonforhavingsuch a book in the Comprehensive Analytical Chemistry series is quite obvious: I wasabletoconvincebothco-editorstodoit.Ishouldsayitwasnotsodifficult toconvinceSandraandPetersinceboththeyareoldfriendsofminesincemid- 1990s.InadditionSandra,aformerPhDstudent,didapostdoctoralstayatthe University of Buffalo, and recently she got a permanent job in my research group. This CAC book can be considered complementary to other two related books in the CAC series: Advanced Techniques in Gas Chromatogra- phyeMass Spectrometry (GC-MS-MS and GC-TOF MS) for Environmental Chemistry (volume 61), and TOF-MS in Food and Environmental Analysis (volume 58). This book, mainly containing liquid chromatographyebased approaches combined with high-resolution MS, contains 16 chapters and it is organizedinthreesections:(1)Instrumentationwiththreechaptersdescribing theevolutionandadvancesofTOFandOrbitrap;(2)TargetAnalysiswithnine chapters covering a comprehensive variety of application in environmental, food, doping and forensic analysis; and (3) Nontarget Analysis applications mainly in the environmental field. Thatbeingsaid,withthepublicationofthisnewtitletheCACseriesoffers auniquelistofbooksonorganicmassspectrometrythatwillbeveryhelpfulto the Analytical Chemistry community. The book can be used as an academic text and as reference book for those working in chemical analytical labora- torieswhowanttolearnmoreabouttoday’smostwidelyusedhigh-resolution MSsystems:time-of-flightandOrbitrap.FinallyIwouldliketothanktoboth co-editors again and to all the authors of this book, well-known experts, for their time and efforts in preparing this excellent and useful book on applica- tions of TOF and Orbitrap MS techniques. Prof. D. Barcelo´ Barcelona, Spain, 21 March 2016 xvii Preface There is little doubt, if any, that the commercial availability of powerful and cost-efficient instrumentation in conjunction with the development of user- friendlydataacquisitionandprocessingtoolshavebeendecisivefactorsinthe successful implementation of high-resolution mass spectrometry (HR-MS) in highlydiversefieldsofapplication.AlthoughtheuseofHR-MStechniquesin small-moleculeanalysishasbeenaroundforquitesometime,withprominent examples being magnetic sector instruments in academic settings at an early stage and later on time-of-flight (ToF) MS platforms used in the pharmaceu- tical industry for drug metabolite identification, many routine laboratories have nowadays recognised the potential, and are actually taking advantage of thepowerofHR-MSnotonlyforqualitativeanalysis,butalsoincreasinglyfor quantitativemeasurement of organic trace components with its high demands oninstrumentalsensitivity,selectivityandrobustness.Infact,allofthemajor manufacturerswithasolidhistoryindevelopingandproducinglow-resolution MS instrumentation based on quadrupole or ion-trap technology for ion analysis and detection now offer a comprehensive portfolio of (hybrid) HR- MS instruments to provide solutions to their customers for even the most complexofanalyticaltasks.Andwiththeintroductionofthefirstcommercial Orbitrap mass analyser in 2005 and its subsequent triumphal procession, manufacturers of ToF-based HR-MS instruments took up the challenge of coming up with innovative solutions to defend, and ideally expand their market share. Withtheever-growingpopularityofHR-MStechniquesandthecontinuous technological development in mind, in this book we set out to provide a snapshot on the current state-of-the-art in HR-MS analysis of small organic molecules, to describe workflows in analytical laboratories dealing with the detectionandcharacterisationofenvironmentalpollutants,foodcontaminants and doping agents in biological samples, and to identify the strengths and limitations of hardware and software solutions available to the HR-MS user community.Tothisend,weinvitedexpertsfromacademicinstitutions,public research organisations, and industry as well as instrument manufacturers to share their experience and views on their specific area of expertise. We feel confidentthattheselectionofcontributionsinthisbookerangingfrombroad overviews on technical developments or the various MS acquisition modes suitable for quantitativeanalysis down to the assignment offragment ions for xix xx Preface structureelucidationofmetabolitesewillallowthereadertogainathorough impressionontheverymanyareasofapplicationofHR-MSinsmall-molecule analysis. As in our view HR-MS coupled to liquid chromatographic (LC) separation has experienced in recent years by far more important developments than those witnessed in hyphenation of gas chromatography (GC) to HR-MS, the majority of chapters have their focus on LC-MS appli- cationsforcompoundsofmoderateorhighpolarity.Nonetheless,readerswith a stronger interest in GC-HR-MS will find chapters dealing partially or even exclusively with GC-based techniques. This book is divided into three parts. The three chapters composing the first part ‘Instrumentation’ provide a concise overview of the history and fundamentals of Orbitrap MS and ToF- MS.Thetwochaptersdedicatedtoeachprincipleofionanalysisarewrittenby expert scientists from instrument vendors. They both provide a detailed yet unbiasedaccountofthetechnologicaladvances,currentchallengesandfuture directions in further development. The third chapter constituting the first part describes in a very comprehensive manner the hyphenation of the various ambient ionisation techniques with HR-MS in a vast field of applications covered in this book. Thesecondparton‘TargetAnalysis,Identification,andSuspectScreening’ illustrates inthefirsttwochaptersthepossibilitiesofHR-MSinthedetection ofdopingagentsinbiologicalsamplesofhumanoriginandthedetermination of pesticide residues in fruits and vegetables. In the former the authors high- light the invaluable power of HR-MS full-scan acquisitions for retrospective analysis of novel banned substances. The two following chapters provide a useful guide on the acquisition modes that can be used in (drug) metabolite identification and give an example on how HR-MS analysis with multiple- stage fragmentation leads to the successful identification of designer drugs present in herbal supplements. The structural elucidation of environmental transformation products by either Orbitrap or ToF-based LC-MS platforms is thetopicoftwofurtherchaptersinwhichtheauthorspresenttheirapproaches towards proposing and confirming structure identities. What follows are two detailed literature reviews on the application of HR-MS for the identification of transformation products formed from organic micropollutants during the process of water disinfection with chlorine or related agents. Although LC separationswithHR-MSdetectionarethekeytechniqueforstudyingmostof thedegradationpathways,thereisaclearwindowofopportunityforGC-HR- MSwhereversufficientlyvolatilespeciesareformed.Inthelastchapterofthis partofthebook,abriefintroductionto‘suspectscreening’isprovidedand,by way of example, the workflow of this relatively new approach in environ- mental analysis is described. The purpose of the third part of this book is to portray the state-of-the- science in the ‘nontarget screening’ of organic compounds of environmental relevance.Thethreecontributionsinthislastpartusedifferentapproachesfor
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