1. How Can Orbitrap Technology Help My Food Safety Analysis?
Larry Burchfield
Mass Spectrometry Product Manager
Latin America Region
August 28, 2012

2. EFS Target or Non-target analysis workflow
SAMPLE
Target Analysis
Non-Target Analysis
Target screening ?
Profiling
Fingerprinting
Authenticity
Quantitation
Quantitation
Food Safety
Environmental

3. Which LCMS Analyzer Do I Choose?
Pure Quantitative
Pure Qualitative
Determine structure
Detect & Quantify
Structural ID
Compound Confirmation
Reaction Monitoring
Process Monitoring
Metabolism
Proteomics
Metabolomics
Targeted screening
Targeted
& Unknowns screening
1 – >40 cpds
40 – 600 cpds
Multiple cpds
LTQ ORBITRAP
QTRAPs
Q-TOF
Triple Quads
Ion Traps
Exactive & Q-Exactive (Orbitrap)

4. Triple Quadrupoles for Target Quan : Traditional Workhorse and still 75% of EFS Instruments Sold in 2011
TSQ Quantum Access Max
TSQ Quantum Access
TSQ Quantum Ultra
TSQ Vantage
The following is what Thermo Scientific has to offer in the TSQ line. For the ultimate value we have the TSQ Quantum Access Max. For the utmost detection needed TSQ Vantage which was introduce in 2008.
Ultimate Value
Ultimate Performance

5. However, conventional thinking is evolving…
Food Safety: International Requirements and Innovative Analytical Solutions
Innovation Applied

6. Thermo LCMS EFS Workflow
Screen
Targeted or Non-targeted.
Identify
Putative ID web or local DB search
PCA for unknowns
Confirm ID via MS2
Quantify
Quantify contaminants – either targeted list, or newly detected set.
ExactFinder
Exactive Plus
UHPLC
Q Exactive
EQuanMAX
Q Exactive:
Untargeted Profiling in Discovery
’s of analytes in ’s of samples
Hypothesis-generating step thus requires highest level of precision and accuracy with minimal variance, as well as removal of noise and background
Best all-in-one platform for budget limited labs
Excel in profiling, but also capable of identification, validation and quantification
Orbitraps: Target Identification in Discovery
10-100’s analytes in ’s of samples
Provide the most comprehensive structural information for de novo structural elucidation
TSQs: Target Validation and Quantification
10-100’s of analytes in 1000’s of samples
Preferred where LOD and LOQ is the highest priority
Trace Finder
Turboflow
TSQ 6

7. Thermo Fisher Scientific
The benefits of high resolution MS in high throughput screening of mycotoxins in food
Michal Godula, PhD
Thermo Fisher Scientific
Food Safety Group

8. Food analysis challenges: Matrix complexity

9. Food analysis challenges: Range of analytes
Pesticides (insecticides, herbicides...)
Mycotoxins (Aflatoxins, OTA, fumonisins, trichothecenes..)
Veterinary drug residues (Chloramphenicol, MG..)
Environmental pollutants (PCB, PBDE, Dioxins, PAH..)
Food processing contaminants (Acrylamide, furan, MCPD)
Packaging contaminants (BPA, 4-benzophenone...)
others (melamine)

10. Analytical challenges in residue analysis
Matrix complexity
Number of analytes
Number of samples
Performance (LOD)
Speed
Extraction
Clean-up
Determination
The complexity of samples requires a more selective
way of analyses

11. Use of mass spectrometry in screening analysis
Simple sample preparation: QuEChERS, extract-n-shoot
Target screening
Single and Triple quadrupoles (SIM, SRM)
Ion traps
TOFs, Q-TOFs
Non target screening
Single and Triple quadrupoles (SCAN)
Ion traps (SCAN, Auto MS/MS)
TOFs, Q-TOFs (accurate mass)

12. MS/MS approach limitations and benefits
only target compounds screened
no post acquisition data mining
limited number of compounds per analysis
no possibility to search for unknown compounds
Benefits:
Low detection limits achieved
Very good quantitative characteristics
Robustness

13. HRAM (TOF) approach limitations and benefits
Limited dynamic range
Limited resolution
Mass Stability
Slow positive/negative switching
Detection limits
Benefits:
Speed
Acceptable mass accuracy for many assays

14. “Saddle of Mass Accuracy” for DETECTED Ions

15. Resolution for various mass separation techniques
TOF-TOF 1
Q-TOF 1
Q-TOF 2

16. Exact Mass and Isobaric Compounds
Element Exact Mass H C N O
Is a simultaneous measurement possible?
289.00
289.05
289.10
289.15
289.20
m/z 10 20 30 40 50 60 70 80 90
100
Relative Abundance
R = 10,000
289.00
289.05
289.10
289.15
289.20
m/z 10 20 30 40 50 60 70 80 90
100
Relative Abundance
R = 20,000
289.00
289.05
289.10
289.15
289.20
m/z 10 20 30 40 50 60 70 80 90
100
Relative Abundance
R = 100,000
C9H21O2P1S3
Terbufos
C13H21O3P1S1
Iprobenfos
C15H17N4Cl1
Myclobutanil
C11H20N4O3S1
Epronaz
C11H21N4O3P1
Pirimethaphos
C16H20N2O3
Imazamethabenz
amu
If the instrument can obtain mass accuracy of 0.01 amu, we can easily tell these compounds apart.
Yes, at high resolution ! 16

17. Analytical Challenges for Screening using MS
Detection and identification of isobaric compounds
High resolution mass separation
Mass accuracy
Predictable
Isolation of compounds from background matrix components
Unknown or uncharacterized species
What resolving power is required?
Unpredictable!
Qualitative
Quantitative
100
R = 15,000
> 50 ppm
R = 50,000
0.7 ppm 80 60 40 20
Relative Abundance
100 80 60 40 C 14 H 14 O 5 Cl S
ppm 20
328.95
329.00
329.05
329.10
m/z

18. EFS LCMS Options for Target or Non-target Analysis
Q Exactive
Target and Non-target Analysis
Qualitative & Quantitative
AIF and MS/MS Confirmation
Exactive Plus
Target and Non-target Analysis
Qualitative & Quantitative
AIF Confirmation
Triple Quadrupole TSQ
Target Analysis
Quantitative
SRM confirmation

19. Exactive Plus™ Bench-Top LC-MS
“The Exactive LC-MS has the speed, accuracy and precision to routinely give the most confident analysis of both simple and complex samples.”

20. Orbitrap – Priciple of Operationz φ r
Makarov A. Anal. Chem. 2000, 72,

21. Exactive Plus Benchtop LC-MS
Resolution up to 140,000
< 2ppm routine mass accuracy
Sub pg sensitivity
>10,000 dynamic range
Up to 12 scans per second
Fast polarity switching
What’s different about this Orbitrap compared to the one in the LTQ Orbitrap?
Orbitrap itself is very similar but its mounting and wiring have been made more compact.
How do you get faster scan speed? Why is it faster than the LTQ Orbitrap?
We operate orbitrap mass analyzer at higher voltage which results in higher frequencies. In parallel, we have reduced overheads on ion transfer (as there is no LTQ) and thus we need less time for a spectrum and less time for inter-spectrum delay.
What’s the ultimate resolution?
100,000 at m/z 200 and 1 sec acquisition.
What’s the dynamic range
At least similar to that in LTQ Orbitrap, Full MS mode.
Pumping system?
There is a novel split-flow pump which allows to keep vacuum chamber smaller and make it from aluminium. Final vacuum is similar to that in a standard LTQ Orbitrap.
C Trap is this the same as the current LTQ Orbitrap
Yes, C-trap and ion optics are the same though their mounting is different (from a flange)
HCD Scan – how does this work and – what’s new?
Ions get accelerated through the C-trap into a quadrupolar collision cell where they fragment and get stored. After that, voltages are ramped and ions are transferred back to the C-trap from which they are injected into the orbitrap. There is no mass selection so only a narrow mass range of ions fragment with optimal sequence coverage, with lower m/z fragmenting excessively and higher m/z fragmenting only weakly.
Is the mass accuracy the same at the LTQ Orbitrap?  (based on work in Bremen, it was better than the LTQ Orbitrap)
Actually, we have a better layout and components of central electrode power supply so we expect mass accuracy at least as good as on LTQ Orbitrap XL.
One setting: full scan!
Easy-to-use!

22. Presentation of Dr. Hans Mol

23. Dm (Parathion and Thiamethoxam) is 0.0138 amu
Resolution (FWHM)
Dm amu
Thiamethoxam
[M+H]+ =
Parathion
[M+H]+ =
100 90
Dm (Parathion and Thiamethoxam) is amu
R = m / Dm
R = 292 / R = 21,160 80 70 60
Relative Abundance 50 40 30 20
Mix 1:1 10
292.00
292.05
m/z

24. Dm (Parathion and Thiamethoxam) is 0.0138 amu
Resolution (FWHM)
Dm amu
Thiamethoxam
[M+H]+ =
Parathion
[M+H]+ =
100 90
Dm (Parathion and Thiamethoxam) is amu
R = m / Dm
R = 292 / R = 21,160 80 70 60
Relative Abundance 50 40 30 20
Mix 1:3 10
292.00
292.05
m/z

25. Dm (Parathion and Thiamethoxam) is 0.0138 amu
Resolution (FWHM)
Dm amu
Thiamethoxam
[M+H]+ =
Parathion
[M+H]+ =
100 90
Dm (Parathion and Thiamethoxam) is amu
R = m / Dm
R = 292 / R = 21,160
Measured at R = 50,000 80 70 60
Relative Abundance 50 40 30 20
Mix 1:1 10
292.00
292.05
m/z

26. Standard Pesticide Mixture in Horse Feed Matrix
XIC with 5 ppm window of selected pesticides Total of about 110 pesticides (each ~ 250 ug/L) in horse feed matrix
1.20
C18H35NO2
Spiroxamine
1.70
C14H14Cl2N2O
Imazalil
0.20
C14H18ClN3O2
Triadimenol
2.00
C10H15O4PS2
Fenthion-sulfoxide
1.40
C15H20ClN3O
Paclobutrazol
0.30
C14H16ClN3O2
Triadimefon
0.70
C10H9ClN4S
Thiacloprid
C9H10Cl2N2O2
Linuron
0.90
C9H13ClN6
Cyanazine
0.10
C12H14ClNO2
Clomazone
6.50
C11H18N4O2
Pirimicarb
C12H16N2O3
Carbetamide
C9H10Cl2N2O
Diuron
2.50
C8H14ClN5
Atrazine
C8H14N4OS
Metribuzin
C10H13ClN2O
Chlortoluron
1.10
C11H15NO3
Propoxur
Error [ppm]
[M+H]
Elemental Compsition
Component
6.50
Normal flow Chrom
Unusually high error of 6.5 ppm higher resolution

27. Standard Pesticide Mixture in Horse Feed Matrix
Unusually high error of 6.5 ppm is suspicious
239.00
239.05
239.10
239.15
239.20
239.25
m/z 20 40 60 80
100
Relative Abundance C 11 H 19 O 2 N 4
6.50 ppm
R = 15,000
Error = 6.50 ppm
Pirimicarb
C11H19O2N4
m/z =
Repeated analysis at 80,000 resolving power
239.00
239.05
239.10
239.15
239.20
239.25
m/z 20 40 60 80
100
Relative Abundance C 11 H 19 O 2 N 4
0.32 ppm
R = 80,000
Error = 0.32 ppm

28. Background Interferences in Pesticide Analysis
Expanded view of the pesticide mixture at different resolution settings (top: 15,000 and bottom: 50,000). Pesticide Sulcotrion (m/z ) is masked under background ions at a resolution of 15,000 but is easily detected at 50,000 resolution (see also mass chromatogram inset)

29. Pesticide Analysis at different Resolution Settings
Overlaid extracted ion chromatograms from a mixture of 116 pesticides and mycotoxins at a 100ppb level. Extraction was done with 3 ppm mass window. The inset chart shows the number of detected compounds at different concentrations (in matrix) at two different resolution settings
Time [min]

30. The benefits of high resolution MS in high throughput screening of mycotoxins in food

31. Health Impacts on Human and Livestock
Most potent known carcinogens
Mycotoxins
Acute
Chronic
Teratogenic
Estrogenic
Hepatotoxic
Nephrotoxic
Carcinogenic effects
Immediate toxic response
Immunosupression
Necrosis of liver cells
Sickness, vomiting
Abdominal pain

32. Outbreak of Aflatoxicosis in Kenya in 2004
Maize products
Concentrations
125 deaths reported

33. Typical mycotoxin method workflow
Extract
Cleanup
Derivatize
Detect
ACN/Water Methanol HAc Hexane
Mycosep C18
Silica, Florisil
IAC
GPC (oil)
Fumonisins
Trichothecenes
Aflatoxins B1, G1
KobraTM cell
PHRED cell*
TLC
LC-FL, UV LC-MS/MS LC-HRMS
GC-FID, ECD, MS GC-MS/MS
Immunoassay: ELISA Lateral flow assay *

34. AOAC Method 2008.02 Aflatoxins B1, B2, G1, G2 and Ochratoxin A in Ginger and ginseng
Homogenized sample 5g
Extraction
1g NaCl
25 ml MeOH + 0.5% Na2CO3 (700:300)
Centrifugation
7ml of extract dilute with 28ml 0.1M
phosphate buffer pH 7.4, 1% Tween 20
Filtration
25ml of extract load to immunoaffinity column
AflaOchraTest column
Alex – Common look and feel, boxes, arrows centered, type font & size, boldness consistent.
Elute with 2x 1ml of MeOH
Evaporate to dryness
LC-Fluorescence
Post-column derivatization for AF

35. Multi-mycotoxin screening approaches
Simple sample preparation
Accurate mass and high resolution MS
MS/MS: SRM or H-SRM
Quantitation
Target screening
Non-target screening

36. Quick Method for Mycotoxins in Food and Feed
Homogenized sample 25g
Extraction 2 h
100 ml ACN:Water (80:20%)
Filtration
Dilution
400 ml Water
Alex – Common look and feel, boxes, arrows centered, type font & size, boldness consistent.
LC/MS/MS
Accela/TSQ Access Max
TMO AppNote 377

37. Typical Triple Quad MS Technology in Action
256,3
0.7 Da
256,2
408,4
This represents the heart of the triple quad mass selective detector which is the tool that best allows you to screen, confirm and quantitate multi-residues on complex matrices. Think of the triple quad as a series of mass filters. After the first mass filter, the ions are fragmented one more time in the collision cell. The fragment daughters are separated in the third quadrupole, the second mass filter. The reaction in the second stage is monitored in this third stage – so called selected reaction monitoring. The compound is identified by both the parent ion mass AND the mass of it’s subsequent daughter ions (the selected reaction monitoring result). This gives high confidence in the ID of your target analyte. There a number of triple quads on the market. Here we see the results of the “round-rod” quadrupole design of a typical triple quad. As the ions pass through the stages the ions are selected according to mass. If the first mass selective detector is not selective enough, ions of similar mass can both be fragmented, resulting in uncertainty in your confirmation.
408,2
0.7 Da

38. Thermo Scientific Quantum and TSQ Series - H-SRM Means Higher Selectivity and Sensitivity
256.3
0.7 Da
408.8
Because of the unique hyperbolic rod design (90 degree bend of Q2 and the better isolation of ions in Q1, between 0.7 and 0.4.) and higher energies of the Thermo Scientific TSQ triple quad, highly selective reaction monitoring is available for greater selectivity to select the compound of interest out of the heavily contaminated matrix, thus providing better overall sensitivity and selectivity – higher confidence in screening, confirmation and quantitation in a variety of matrices..
In this animation, we show how using H-SRM narrowly defines the mass of the parent ion in the first stage, so that we only create reactions with our parent compound in the third stage, and not with interferents from the matrix which have similar masses.
This leads to reliable quantitation and higher throughput in demanding applications such as pesticide analysis.
408.4
0.4 Da

39. H-SRM benefits for mycotoxin analysis Diacetoxyscripenol in wheat, 23 ug/kg
Alex – Common look and feel, boxes, arrows centered, type font & size, boldness consistent.
TMO AppNote 377

40. Multi-mycotoxin screening approaches
Simple sample preparation
Accurate mass and high resolution MS
MS/MS: SRM or H-SRM
Quantitation
Target screening
Non-target screening

41. Fusarium mycotoxins Trichothecenes
Type A: T-2, HT-2, diacetoxyscirpenol
Type B: deoxynivalenol, nivalenol, fusarenon-X, acetyl-deoxynivalenol
Zearalenone

42. Quick screening method for Fusarium mycotoxins
EXTRACTION
12.5 g + 50 mL ACN/H20
EXTRACTION
20 mL beer + 80 mL ACN
IN:
Beer, barley, malt, mush, germs
Centrifugation
Centrifugation
Evaporation
Evaporation
Reconstitution
in 1 ml MeOH/Water
Reconstitution
in 1 ml MeOH/Water
ExactiveTM
LC-MS analysis
ExactiveTM
LC-MS analysis

43. Exactive MS – High Resolution Benchtop MS
Accela UHPLC + Exactive MS, HESI II and APCI probes
Column - HSS T3 2.1 x 100mm, 1.8 µm
Mobile phase: (A) 5mM ammonium formate, (B) methanol
Column temperature – 40°C
Flow rate – 0.5 mL/min
Injection volume – 5 µL

44. Multi-mycotoxin method Standard mix, 5 µg/L
Detection capabilities

45. Multi-mycotoxin method Real beer sample, 5 µg/L, 25.000 resolution
Real life chromatogram

46. High Resolution (100,000 FWHM) benefits Beer extract, T-2 toxin 10 µg/L
Selectivity
± 100 ppm
± 50 ppm
± 10 ppm
± 2 ppm

47. Beer matrix matched standard, 25 µg/L
HESI II vs. APCI
Beer matrix matched standard, 25 µg/L
Extraction window 5 ppm
DON
APCI
[M+HCOO]-
DON
HESI
[M+HCOO]-

48. Performance characteristics of the method Linearity, barley matrix 5-1000 µg/L
Linearity: 5 – 1000 ng/mL
R2 in range –
R2: –

49. Linearity in range 5 – 500 ng/mL
Performance characteristics of the method Barley matrix
Linearity in range – 500 ng/mL
Limit of Quantitation:
R2 in range –
NIV
DON
D3G
FUS-X
ADON
HT-2
T-2
ZEA
LOQ ng/g 5 10
10 
Repeatability of injection on the LOQ level n=12
NIV
DON
D3G
FUS-X
ADONs
HT-2
T-2
ZEA
RSD (%)
7.3
12.3 11
8.3
14.9
13.3
6.1
14.2

50. Linearity in range 5 – 500 ng/mL
Performance characteristics of the method Beer matrix
Linearity in range – 500 ng/mL
Limit of Quantitation:
R2 in range –
NIV
DON
D3G
FUS-X
ADON
HT-2
T-2
ZEA
LOQ (µg/L) 5
2.5 10 1
Repeatability of injection on the LOQ level n=12
NIV
DON
D3G
FUS-X
ADON
HT-2
T-2
ZEA
RSD (%)
7.3
12.3 11
8.3
14.9
13.3
6.1
16.2

51. TOF-MS vs. Exactive MS DON in beer, 5, 10 and 100 ug/L
TOF, 20 ppm
Exactive, 2 ppm mass window
100 ug/L
10 ug/L
5 ug/L

52. Exactive benefits for mycotoxin analysis
Mass accuracy and resolving power
Dynamic range
Positive and negative acquisition in one run
Quantitation and screening capabilities
Post acquisition data mining
Excellent stability and robustness
Simple instrument setup and tuning

53. Food Safety Seminar Tour
Dublin, Ireland Sept 21st
London, UK Sept 22nd
Copenhagen, Denmark Sept 23rd
Antwerp, Brussels Sept 24th
Berlin, Germany Sept 28th
Munich, Germany Sept 29th
Prague, Czech Rep. Sept 30th
Vienna, Austria Oct 1st
Zurich, Switzerland Oct 2nd
Bangkok, Thailand Oct 5th
Kuala Lumpur, Malay. Oct 6th
Singapore, Singapore Oct 7th
Hanoi, Vietnam Oct 9th
Ho Chi Minh City, Viet. Oct 12th
Taipei, Taiwan Oct 14th
Seoul, S. Korea Oct 16th
White Plains NY, USA Oct 26th
Washington DC, USA Oct 27th
Atlanta, GA, USA Oct 28th
Dallas, TX, USA Oct 29th
Chicago, IL, USA Oct 30th
Minneapolis, MN, USA Nov 9th
Cincinnati OH, USA Nov 10th
N. California, USA Nov 11th
Los Angeles, CA, USA Nov 12th
Vancouver, Canada Nov 16th
Toronto, Canada Nov 18th
Ottawa, Canada Nov 19th
Oslo, Norway Dec 7th
Uppsala, Sweden Dec 8th
Paris, France Dec 9th
Rome, Italy Dec 10th
Bologna, Italy Dec 11th

54. Q Exactive EFS Data
CDFA, Sacramento
US FDA, DC

55. Q Exactive for EFS Targeted Screening & GUS
High Confidence Confirmation Targeted screening and GUS
Goal
How Q Exactive addresses
the needs
Mode/s of
operation
Software
Data collected in HRAM MS and MS/MS
Software capable of identifying all
unique components in the
chromatographic data
Database searches for HRAM MS and
library searches with MS/MS spectra
Highest specificity with 140K resolution
Software that supports multiple
orthogonal ways of confirmation
including elemental composition
determination, isotope matching, DB
search, spectral library matching.
Xcalibur;
ExactFinder
Highest confidence in
Targeted screening
& GUS
Full Scan MS w AIF
Precursor ion selection w HCD MS/MS

56. Q Exactive Quan capabilities for EFS
Quantitation Performance Similar
to High End QqQ
Goal
How Q Exactive addresses
the needs
Mode/s of
operation
Software
Unit mass resolution precursor ion
selection like QqQ
Full scan HRAM MS/MS with stable
fragment ion ratio
Higher specificity than QqQ due to
HRAM fragmment ions
Ability to confirm with many fragment
ions seen in full scan MS/MS
Four to five orders of dynamic range
UHPLC compatible
Targeted MS/MS similar
to SRM; Data
dependent MS/MS
where quant done using
precursor ion in full scan
MS and confirmation
using HRAM fragment
ions in MS/MS; Full
scan MS; HRAM SIM
Quant capability of high-end QqQ
ExactFinder or
Xcalibur

57. Q Exactive TM Hardware Innovations
Hardware Demonstration

58. Q Exactive RSLC
< 1.5 m

59. California Dept of Food & Ag
Sample : 60+ pesticides in crop extracts
In neat
In Green Bell Peppers
In avocado
Calibration levels vary depending on analytes
500 ppb – 1 ppt
Mass tolerance set at 5ppm
Sample injection size = 5uL
Column = Hypersil Gold aQ 100 x 2.1mm 1.9u

60. Q Exactive Workflows for EFS :
Full Scan :
Screening (target and non-target)
Quan
Full scan Targeted Data Dependent MS/MS :
Full scan screening
Targeted precursor ion selection
DD MS/MS of precursor ions
UHPLC

61. Full Scan Targeted DD MS/MS
Quadrupole scans from a mass range of
Sends the ions to Ctrap, compress and send into orbitrap for analysis
From a targeted list (Data Dependent MS2
Quadrupole selects the ion of interest from list
Pass it to Ctrap
Then pass it to HCD for fragmentation
Then sends data packet back to Ctrap and injects to Orbitrap to analyze for MS2
Full Scan Data Dependent (MS2) (TopN) – Ions are passed from a selected mass range, then triggered of a targeted listed (precursor) to collect ms/ms data for confirmation – result is 2 scans (FS, MS2) – This type of experiment is Quan followed by Confirmation. You can also run this experiment with “No Targeted” and than instrument will trigger of most intense ion in the spectrum and give you MS2 scan (great for metabolism)

62. CDFA samples (targeted list)
Parent selection list of 62 pesticide analyzed by CDFA of Sacramento
Method transferred
from TSQ Ultra

63. Q Exactive Full Scan Quan (Azoxystrobin at 1.5ppb)
Direct comparison of neat vs matrix

64. Q Exactive Quantitation Full Scan Targeted DD MS/MS (Azoxystrobin at 1
Q Exactive Quantitation Full Scan Targeted DD MS/MS (Azoxystrobin at 1.5ppb)
Direct comparison of neat vs matrix
Quan IP = 2

65. Quanfirmation Boscalid 1.5ppb
HRAM IP = 2
Boscalid
Diuron
Azoxystrobin
Methomyl
Indoxacarb
Spinosad D
Number of scans across a peak doing MS/MS
Quantitation
Confirmation
Boscalid – MS/MS Accurate Mass Fragmentation
HR MS(n) IP = 2.0

66. Quanfirmation Azoxystrobin 1.5ppb
Quantitation
Number of scans across a peak doing MS/MS
Diuron
Azoxystrobin
Boscalid
Methomyl
Spinosad D
Indoxacarb
Azoxystrobin
MH+ =
Confirmation

67. Q Exactive Quan performance :
Repeat 3x injections at LOD/LOQ in Matrix (Green Bell Pepper)
0.1 – 1.1 ppb
data represented from FS/ Targeted DD MS2 QE

68. Comparison of CDFA pesticides in matrix : Q Exactive vs TSQ Vantage LOD/LOQ (ppb)

69. UHPLC compatibility : 60+ pesticides in 2 mins, 4s wide peaks, Full scan
Accela Q Exactive
R = 70,000
All compound elute in 2mins, with peak width of 0.04mins = 9scans under the peak

70. Target Screen Method
Select database, Identify with mz and confirm with isotope, library match

71. Unknown Screen Method
Select database, Identify with mz and confirm with isotope, library match

72. Library/Database Searching Capabilities- Spectral Library Included
List selected based on customer feedback and from the major worldwide regulated lists
Over 1000 compounds
Over 6000 spectra
HCD
CID
Positive
Negative
Multiple CE
Pesticides, hormones, POPs, PPCP
Created on LTQ Orbitrap Velos
HRAM library courtesy : Eric Genin, Les Ulis

73. Q Exactive Quanfirmation
High performance HRAM Quantitation and Confirmation bench top LCMS system, capable of :
Multi-residue quan performance similar to mid-high end Triples
Ideal for targeted and general unknown screening
Highest confidence confirmation with R = 140K, and MS/MS
UHPLC compatible
Best of both worlds!
Now, you can have your
cake and eat it too!

74. Resources : EFS LCMS compendium

75. Application based Comprehensive Solutions
Application protocol
Step by step instructions for sample preparation, instrument setup and analysis
Guidelines for acceptance criteria
Instrument methods
Simple method upload into TraceFinder software
Enables rapid instrument setup and processing
Application specific consumables
Eliminates guesswork
One central solutions provider

76. Applications Kits Hormones in drinking water /EPA 539 PFCs / EPA 537
Pharmaceuticals and personal care products / EPA 1694
Pesticides
Antibiotics
Allergens
Marine toxins
β-agonists
Mycotoxins
Comprehensive LCMS Apps Compendium – updated on a quarterly basis, covering key methods from all geo centers

77. The End
Thank You!