high resolution focused screening the need for application … · 2016. 8. 30. · aldicarb...

Agilent Technologies g e t ec o og es

High Resolution Focused High Resolution Focused ScreeningThe Need for Application Related The Need for Application Related Data Bases

Volker Gnau und Andreas ReimannB li i J li 2009Berlin im Juli 2009

Unknowns Screening.Simplified LC/MS & Masshunter Workflow:Simplified LC/MS & Masshunter Workflow:

Unknowns screening using CE/LC/TOF/QTOF:

Standardi ed Rapid Resol tion Fast LC methodolog• Standardized Rapid Resolution Fast LC methodology;

• CE or LC/TOF or QTof - All the data all the time;

• Automated confirmatory reporting using Masshunter• Automated confirmatory reporting using MasshunterSoftware:

• Molecular Feature Extractor (MFE) for automatic data i i d d id tifi timining and compound identification;

• Agilent Masshunter Personal Compound Database (PCD) for screening using Accurate Mass;

• 7000 forensic/Tox analytes in Agilent PCD database (Controlled Substances, Explosives, Doping, etc). Database user-configurable/upgradable;Seamless integration with Masshunter Qualitative analysis• Seamless integration with Masshunter Qualitative analysis software.

• Configurable Reporting of Positives and/or Negatives for Screen

Quantitation?

for Screen.

Agilent TOF Screening Solution

Agilent 6224 and 6230TOFAgilent 6224 and 6230TOF- 20K resolution- 5 decades in-scan

L P S iti it- Low Pg Sensitivity

Worklist Screening Automation

Sample InjectionSample Injection

Data Mine with MFE

Search PCD

Print Analysis ReportDatabase Positives?

Agilent Focused AMRT Databasesg

• Structures

• CAS Numbers & Links to external website (pubchem)

METLIN Endogenous Metabolites G6825AAMETLIN Endogenous Metabolites G6825AA• 23000+ analyte content formulae & accurate mass

Pesticides G6854AA• 1650 analyte content (formulae & accurate mass)1650 analyte content (formulae & accurate mass)

Forensic & Toxicology G6854AA• 7000+ analytes content (formulae & accurate mass)

METLIN Personal Metabolite DatabaseAccurate mass DB of 23000 endogenous metabolitesAccurate mass DB of 23000 endogenous metabolites

Turn SamplePurity on Monoisotopic mass

Scoring based on

Selectalgorithms

Purity on(varies in ppm)

Isotope spacing(varies in ppm)

Isotope distribution(varies in %)

(varies in ppm)

• Searchable from MassHunter Qual B.02.00, Mass Profiler B 02 00 and GeneSpring MS v 1 2 0B.02.00 and GeneSpring MS v.1.2.0

• ~ 8000 lipids with links to lipidMAPS (www.lipidmaps.org) added

MassHunter WorkstationCustomer Value &

Mar 17-26, 2009

added

Agilent Personal Compound Database F i /T i l- Forensics/Toxicology

Database containing 7000 Forensic/Doping Analytes

• Controlled Substances• Explosives• Explosives• WADA Exclusion List• Accurate Mass Confirmation• Automated Reporting• Retention time Confirmation• Spectral Match Scoring (based on Isotopic Pattern & Accurate Mass spacing)Accurate Mass spacing)

Results For Compound 9 PCD Search Confirmed as CocainePCD Search Confirmed as Cocaine

Results For Compound 9 PCD Search Confirmed as Cocaine– PCD Search Confirmed as Cocaine

EIC of CocaineMass 303.1471(50 ng/ml)

Isotope Scoring0.99931 linear correlation Isotope ScoringUsing TOF for Quantitation

Retention Time Scoring (example – aldicarb sulfone/acetamiprid/butoxycarboxim)(example – aldicarb sulfone/acetamiprid/butoxycarboxim)

2ppm mass tolerance window:

Acetamiprid [C10H11ClN4], m/z=222.06722Aldicarb-sulfone [C7H14N4O4S], m/z=222.06743Butoxycarboxim [C7H14N4O4S] m/z=222 06743

Butoxycarboxim [C7H14N4O4S], m/z=222.06743

Retention Time Scoring(example – aldicarb sulfone/acetamiprid/butoxycarboxim)(example – aldicarb sulfone/acetamiprid/butoxycarboxim)

aldicarb sulfone/butoxycarboxim

Personal Compound Database – Structures and ability to update retention times semi automaticallyability to update retention times semi-automatically

Personal Pesticide Database

Compound List pwith hits

Extracted Compound Chromatograms

Extracted

Example: Tap water from Santa Clara

Compound Mass Spectra

Spiked in 200 pesticides at 50 ppb (50 pg on column)Pesticides found in 3 min. ! (500 MB, 20 min. data files)

Contains 1600 pesticides gathered from 5 regional regulatory labs from Europe and Asia


Mar 17-25, 2009

MassHunter Cmpd-Centric Data Processingproductivity gain in Qualitative Analysis !Acquire DataLC/MS+GC/MS

productivity gain in Qualitative Analysis !Easily Find Compounds

Easily Compare Compounds

Easily Identify Compounds

Find CompoundsMFE

Find Compounds Compare compounds

Protein DB Search• Spectrum Mill• Mascot• Others (via mzXML, mzData)

TOF MSQ-TOF MS/MSQQQ MS/MS

Find CompoundsAuto MS/MS

Find Compounds LMFE (Proteins)

Compare compoundsbetween samples

• Metabolite ID• Mass Profiler

Compare compounds

Accurate Mass and RT(AMRT) Database Search• Endogenous Metabolites (METLIN)• Food, Forensics, Environmental

Single Q MS

GC/MSGC/MS/MS

Find CompoundsTargeted MS/MS

Fi d C d

between 2 sample sets• Mass Profiler• Mass Profiler Professional

Compare compounds

Spectral Library Search• LC/MS/MS Library Search• NIST GC/EI-MS Library• Fiehn GC/EI-MS Library

Find Compounds

Find CompoundsBy Formula

between >2 sample sets• Mass Profiler Professional Molecular Formula Generation

(MFG)• Via accurate mass MS and MS/MS

MS/MS St t l C l ti

y

AMDIS (GC/MS) MS/MS Structural Correlation (MSC) via accurate mass

• Future Tools


Mar 17-25, 2009

MassHunter Mass ProfilerDifferential analysis for two samples or two sample groupsDifferential analysis for two samples or two sample groups

Features increasedby x foldby x fold

Features decreased by x fold


Mar 17-25, 2009

Mass Profiler Professional N UI d hit t G id d W kflNew UI and architecture - Guided Workflows

3) Get 1) Select preconfigured )

explanationfor each stepin workflow

preconfigured workflow

2) Follow steps in workflow wizard


Mar 17-25, 2009

Mass Profiler ProfessionalNEW ti l i t t d P th A l i ftNEW optional integrated Pathway Analysis software


Mar 17-25, 2009

Benefits of Agilent TOF Technology Applied to Non Targeted Screening ApplicationsNon-Targeted Screening Applications• Full Spectral Acquisition:

• All the Data – All the time;• No need to set up optimized and specific methodologies;• Powerful, accurate and automatic Data Mining software for compound Identification (Molecular Feature

E tractor/Find b Form la)Extractor/Find by Formula);• Accurate Mass Compound Database Searching and Reporting (Populated Forensic & Pesticide PCD).

• Automatic TOF Instrument Set-up:• Full Auto-tune facility for ease of use across complete mass range;• Seamless Calibration Tune Solution and Reference Ion Introduction (CDS);• Mass Calibration achieved in seconds and Stable throughout the complete sample worklist.

• Fast, Sensitive Data Acquisition:• Up to 40Hz data acquisition rate (1290 applicability);• Allows Rapid Resolution Faster Chromatographic Separations for Quick Sample Turn-around;p g p p p ;• Overlapped Autosampler Sample Injections for more time Saving;• Highest TOF Instrument Sensitivity to low pico-gram analyte amounts on-column.

high resolution focused screening the need for application … · 2016. 8. 30. · aldicarb...

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