Xevo TQ-XS: Targeted Screening food and environmental …...©2017 Waters Corporation 6 Data for a diverse mix of compounds Xevo TQ-XS versus Xevo TQ-S Improvement Compound Mode Peak

©2017 Waters Corporation 1

Xevo TQ-XS: Targeted Screening food and environmental

analyses

Warren B Potts

Senior Director Americas Marketing

[email protected]


Greater sensitivity required as MRLs/ MRPLs lower and matrix complexity increases

MRL = Maximum Residue Level

MRPL = Maximum Required Performance Level


Screening Definitions

Non-targeted screening

– What’s in this sample?

o Known knowns

o Known unknowns

o Unknown unknowns

Targeted screening

– Here is my list, are any of them in there?

– If so, how much?

http://www.google.co.za/url?sa=i&rct=j&q=&esrc=s&source=images&cd=&cad=rja&uact=8&ved=0ahUKEwiq382ulqbVAhXD2hoKHQoKBEQQjRwIBw&url=http://wilkersonhegna.com/minnesota-companies-battle-over-damages-over-corn/&psig=AFQjCNHoidprE5kLDzHoFfB3Gli1sWRpKg&ust=1501131892820556

http://www.google.co.za/url?sa=i&rct=j&q=&esrc=s&source=images&cd=&cad=rja&uact=8&ved=0ahUKEwiq382ulqbVAhXD2hoKHQoKBEQQjRwIBw&url=http://wilkersonhegna.com/minnesota-companies-battle-over-damages-over-corn/&psig=AFQjCNHoidprE5kLDzHoFfB3Gli1sWRpKg&ust=1501131892820556


Expanding the Scope of

Ultimate Sensitivity Analysis


Key improvements to optimise performance for challenging

compounds

Segmented quadrupolesecond stage –focussed ion beam

Horizontal plates provide more controlled extraction of ions from gas flow – less energetic collisions

RF voltage constant improving robustness while mass switching

Wider profile first stage, more space for ion cloud


Data for a diverse mix of compounds

Xevo TQ-XS versus Xevo TQ-S

Improvement

Compound Mode Peak Area S/N

Amphetamine ESI+ 54.3 13.3

MDA ESI+ 11.4 4.4

MDMA ESI+ 5.2 1.4

MDEA ESI+ 4.3 1.7

Methylon ESI+ 3.5 1.5

Omeprazole ESI+ 1.6 1.5

Chloramphenicol ESI- 3.2 2.6

Chlorpropham ESI- 6.9 7.3

Dicamba ESI- 29.0 6.2

Dinocap ESI- 1.2 1.2

Bentazon ESI- 1.2 1.2

Triforin ESI- 1.1 1.1

Ioxynil ESI- 1.0 1.0

Fludioxonil ESI- 1.2 1.1

Dithianon ESI- 1.2 1.1

Fluazinam ESI- 1.1 1.1

Hexaflumuron ESI- 1.2 1.1

Courtesy of Gordon Fujimoto, James Morphet, Mark Halifax, Sarah Dowd, Simon Kennan Evans


Multi residue and multi class analysis

Multi class analytes in cereals

Screening methodology for improved lab efficiencies

http://ec.europa.eu/food/plant/pesticides/eu-pesticides-database/public/?event=homepage&language=EN

www.commodityregs.com

http://www.commodityregs.com/


Sample Preparation

Experimental: Sample Prep and LC

Analytical column: 2.1 x 100 mm BEH C18 1.7 µm

Column temp: 45 °C

Sample temp: 4°C

Mobile phase A: 0.1 % formic acid in water

Mobile phase B: 0.1 % formic acid in methanol

Sample Man. wash: 50:50 Water/Methanol

Purge wash: 90:10 Water/Methanol

Seal wash: 90:10 Water/Methanol

Flow rate: 0.45 mL/min

Injection volume: 1 µL

Time (min) A (%) B (%) Curve

0 98 2 6

0.25 98 2 6

12.25 1 99 6

13.0 1 99 6

13.01 98 2 6

17 98 2 6

0.5 g homoginisedsample

QuEChERS CEN to 6 ml

Centrifuge

Collect extract and analyse


MS: Xevo TQ-XS

Capillary voltage: 1 kV

Desolvation Temp: 550 ° C

Source Temp: 150 °C

Desolvation gas: 1000 l/hr

Cone gas: 150 l/hr

MRM transitions: Method generated in QuanPedia, using Xevo TQ-S transitions

and source parameters

Experimental: MS conditions

+XS


Xevo TQ-XS QuanPedia

• 23 Analysis methods• 400 + compounds • Method creation in only minutes• LC, MS and TargetLynx XS methods

Bisphenol

Methylamino alanine

Paralytic shellfish toxins

PFAAS Pyrrolizidine alkaloids

Antibiotics

Binding agents

Parabens

Indoleamine neurotransmitters

Clenbuterol

Veterinary drugs

Imidazole and phenicolsPigments

Neurotoxins

PFCAS

Paraquat

Mycotoxins

Pesticides

©2017 Waters Corporation 11Time

2.50 3.00 3.50 4.00 4.50 5.00 5.50 6.00 6.50 7.00 7.50 8.00 8.50 9.00 9.50 10.00 10.50

%

0

100

Multi class and multi residue analytes:Red corn at varying MRLs

CompoundConcentration

µg/kgAF B1 6.25AF B2 1.25AF G1 3.75AF G2 1.25OTA 50DON 500Dinotefuran 10 Linuron 10Methomyl 10Picoxystrobin 10

150 cmpds; 12 mycotoxins, remainder pesticides


RADAR: Understanding sample complexity

Time3.60 3.80 4.00 4.20 4.40 4.60 4.80 5.00 5.20 5.40 5.60 5.80 6.00 6.20 6.40 6.60 6.80 7.00 7.20 7.40 7.60 7.80 8.00 8.20 8.40

%

0

100

Full scan data along with MRM


Compound name: Fenoxycarb

Correlation coefficient: r = 0.997931, r^2 = 0.995866

Calibration curve: 40584.9 * x + 2415.77

Response type: External Std, Area

Curve type: Linear, Origin: Exclude, Weighting: 1/x, Axis trans: None

Conc-0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0

Re

sp

on

se

-0

200000

400000

Conc

Re

sid

ua

l

-0.0

20.0

min8.650 8.700 8.750 8.800 8.850 8.900 8.950 9.000 9.050 9.100

%

0

100

F76:MRM of 2 channels,ES+

302.1 > 116.1

MRA_2016MAY29_160 Smooth(Mn,1x2)

Barley QC 3

7.159e+006Fenoxycarb

297076.84

min

%

0

100


302.1 > 88


Barley QC 3

9.567e+006Fenoxycarb

396866.09

From screening to quantitation & confirmation

Compound name: Aflatoxin B1

Correlation coefficient: r = 0.999388, r^2 = 0.998776

Calibration curve: 953.665 * x + 7.27701

Response type: External Std, Area

Curve type: Linear, Origin: Exclude, Weighting: 1/x, Axis trans: None

Conc-0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0

Re

sp

on

se

-0

5000

Conc

Re

sid

ua

l

-10.0

0.0

min5.800 5.850 5.900 5.950 6.000 6.050 6.100 6.150 6.200

%

0

100


313.2 > 285.1


Red Corn QC 3

5.634e+0056.19

Aflatoxin B1

9737.54

5.805.89 6.13

min

%

0

100


313.2 > 241.1


Red Corn QC 3

2.617e+005Aflatoxin B1

9339.19

6.19


Repeatability in green tea extract


Expanding the scope of ultimate sensitivity

while maintaining Xevo unique flexibility


Compatibility across the board

Universal Source platform

Chromatographic versatility

UPC2H-Class and I-Class M-Class

ESIAPCIESCi™

APPIAPCI

APGC ionKey/MS ASAP NanoESI UniSpray


Pushing the boundaries with APGC

Time8.60 8.70 8.80 8.90 9.00 9.10 9.20 9.30 9.40 9.50 9.60 9.70 9.80 9.90 10.00 10.10 10.20 10.30 10.40 10.50 10.60 10.70 10.80 10.90 11.00 11.10 11.20 11.30 11.40 11.50

%

0

100

XEVO TQ-XS

XEVO TQ-S

> 5 X ↑ S:N

Time7.50 7.60 7.70 7.80 7.90 8.00 8.10 8.20 8.30 8.40 8.50 8.60 8.70 8.80 8.90 9.00 9.10 9.20 9.30 9.40 9.50 9.60 9.70 9.80 9.90 10.00 10.10 10.20

%

0

100

500 ag TCDD (on column)

S:N 19:1 (PtP 2SD)

Ion transition ratio 5.5 %

Courtesy of Dave Douce, Rhys Jones


Pushing the boundaries with APGC

Sub-fg sensitivity for TCDD for the first time

– Reproducible injections of 500 ag on column

– S/ N for all > 10Area S/N

Ion Ratio

1. 35 11 0.913

2. 38 13 0.872

3. 40 18 1.038

4. 39 20 1.006

5. 37 18 1.021

Courtesy of Dave Douce, Rhys Jones


Compatibility across the board

Universal Source platform

Chromatographic versatility

UPC2H-Class and I-Class M-Class

ESIAPCIESCi™

APPIAPCI

APGC ionKey/MS ASAP NanoESI UniSpray


A novel ionisation source:UniSpray

A novel ionisation source for broader

compound coverage

Increased ionisation efficiency

• Creation of small volume secondary

droplets through impact and shear

stress

• Enhanced desolvation and droplet

evaporation Target(High Voltage)

Grounded Probe

Sample Cone


UniSpray: Pesticides in Green Tea Extract

UniSpray S:N

Improvement

UniSpray Peak Area

ImprovementMethamidophos 1.9 5.7

Acephate 1.3 1.7Methomyl 0.9 1.5

Dicrotophos 1.4 3.5Atrazine desethyl 0.8 4.6

Metoxuron 1.6 4.1Cyanazine 1.1 4.4Simizine 1.5 3.6

Hexazinone 0.4 2.8Monolinuron 1.5 3.6Chortoluron 2.5 4.1

Metobromuron 1.9 3.8Atrazine 3.0 4.3Diuron 1.7 4.7Linuron 1.9 4.0

Sebuthylazine 3.1 4.4Terbuthylazine 2.4 3.9

Buprofenzin 1.8 3.2Fenpropimorph 2.5 2.4


Time2.50 3.00 3.50 4.00 4.50 5.00 5.50 6.00 6.50 7.00 7.50 8.00 8.50 9.00 9.50 10.00 10.50

%

0

100

Summary

Comprehensive family of advancing technologies to suit your analytical

needs

Selective and sensitive MS/MS methods for comprehensive routine

screening to confirmatory multi residues methods

Robust and accessible tandem quadrupole MS technologies

Improved supporting tools to aid in method development, transfer and

extension to scope


Xevo TQ-XS: Targeted Screening food and environmental …...©2017 Waters Corporation 6 Data for a diverse mix of compounds Xevo TQ-XS versus Xevo TQ-S Improvement Compound Mode Peak

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