Innovation with Integrity · 2018. 12. 4. · 50 Years of Bruker History 1960 Bruker was founded in...
Transcript of Innovation with Integrity · 2018. 12. 4. · 50 Years of Bruker History 1960 Bruker was founded in...
Innovation with Integrity
Bruker Corporation
50 Years of Bruker History
1960 Bruker was founded in 1960 with NMR products
2006 Bruker BioSciences acquires Bruker Optics
2003 Merger of Bruker Daltonics and Bruker AXS into Bruker BioSciences (BRKR)
1974 First Bruker FT-IR developed internally
1980 Bruker acquires/develops mass spec business, later called Bruker Daltonics
1997 Bruker acquires analytical X-ray business from Siemens, called Bruker AXS
2001 Bruker AXS IPO
2000 Bruker Daltonics IPO
2007 Bruker BioSciences (BRKR) and separate private Bruker BioSpin (NMR/MRI)
2008 Merger of Bruker BioSciences and Bruker BioSpin into Bruker Corporation (BRKR)
2010 Acquisition of GC, GC-QQQ and ICP-MS Technologies
Global Company with Diversified Markets
Other R&D and Production Sites
Sales, Applications & Service Offices
US and European (DE, CH, FR, NL) Major R&D and Production Sites
Headquarters
3
• Over 5,500 Employees in over 90 Countries around the world
Bruker Corporation
• Bruker AXS –X-ray, optical emission spectroscopy, atomic force microscopy and stylus and optical metrology instrumentation
• Bruker BioSpin – Magnetic resonance spectroscopy and imaging (NMR, MRI, EPR)
• Bruker Daltonics - Mass spectrometry, gas chromatography and CBRN detection
• Bruker Optics – Optical Vibrational Spectroscopy (FT-IR , NIR & Raman)
Bruker Energy & Supercon Technologies (BEST)
• Super conducting magnets, high and low temperature wire development and manufacturing
4
Innovation with Integrity
Copyright © 2011 Bruker Corporation. All rights reserved. www.bruker.com
Impact HD: High-Definition bench-top UHR-QTOF
Highlighting the new Impact HD QToF for Screening & Identification of Unknowns and Sample Data Review
Sandy Yates, Bruker
1
Outline
• Impact HD Q-ToF for Screening
• Identification of Unknowns
• Sample Data Review
2
Bruker’s New impact HD Bench-top QTOF
• High Definition: 5 orders of magnitude dynamic range at UHPLC speed from 10-Bit digitizer technology - definitive trace analysis from complex, high-background matrices
• Full mass resolution (40,000 @ m/z 1222) at full sensitivity
• Instant Expertise: Intelligent dynamically optimizing MS/MS for easier tandem MS work
3
Introducing High-Definition, Instant Expertise™ and in Ultra-High performance LC-MS-MS bench-top QTOF
4
How does Impact HD achieve the performance?- Dual Ion Funnel Source ( Introduced 2005 )- Increased sensitivity, reduced method tuning
2121.9211
2122.9241
2123.9254
140107‐NI5155ave_high_gesaettigt_Wdh000001.d: +MS, 1.7‐51.2s #1‐49
2121.9446
2122.9407
2123.9417
121213_U1084A_ave_high_000001.d: +MS, 3.2‐19.2s #3‐19
2120 2122 2124 2126 2128 m/z0
2
4
6
8
6x10Intens.
2121.93321+
2122.93641+
2123.93941+
2124.94221+
C₄₂H₁₉F₇₂N₃O₆P₃, M, 2121.9332
0
500
1000
1500
2000
Intens.
2120 2122 2124 2126 2128 m/z
theoretical10-bit ADC
8-bit ADC
Impact HD: More Dynamic Range = Accurate Quantitation
• 3-4 x higher dynamic range from 10-bit ADC technology
• Provides highest sampling speeds and maintains high resolution
2x time higher concentration:12C peak still not in saturation
12C peak in saturation13C/ 12C peak ratio incorrect
5
Direct benefit for quantitation and
identification
8.32 min
9.47 min
6.22 min
5.64 min9.54 min
9.00 min10.90 min
11.67 min
10.95 min
9.64 min
9.28 min9.28 min 11.62 min
9.83 min12.89 min11.60 min11.74 min11.72 min 12.73 min10.82 min 14.22 min12.85 min13.11 min13.20 min13.31 min13.11 min13.20 min13.31 min 14.20 min10.92 min
7.86 min 9.98 min 11.09 min
9.07 min
7.06 min5.50 min 6.25 min
5.26 min
9.19 min5.17 min4.35 min 11.13 min
9.35 min 10.83 min11.25 min
11.33 min10.56 min9.83 min
9.69 min3.81 min 12.80 min4.76 min 9.64 min 11.42 min
4.16 min 9.48 min12.10 min6.10 min 10.13 min1.44 min
10.10 min8.77 min12.63 min10.85 min10.03 min 12.51 min11.90 min
13.81 min8.94 min3.36 min 10.49 min 11.25 min 13.01 min
60_Pesticides Mix 2.5 ppm F_BC1_04_6084.d
7.87 min 11.12 min9.07 min5.25 min5.17 min 11.23 min9.53 min9.22 min6.20 min 10.83 min 12.81 min5.62 min 9.02 min9.35 min 12.88 min10.55 min10.90 min11.33 min 12.50 min9.83 min
3.80 min 9.63 min9.48 min11.60 min11.62 min9.28 min
9.82 min 11.72 min10.02 min 14.20 min12.85 min13.20 min13.31 min13.31 min13.20 min12.46 min 14.21 min13.10 min13.10 min10.85 min10.95 min
9.48 min5.50 min 11.10 min8.32 min 9.98 min7.07 min6.25 min 11.67 min 12.63 min4.35 min10.95 min
9.68 min 12.08 min4.15 min 4.77 min 9.63 min 11.45 min
12.73 min6.10 min 10.85 min10.13 min9.28 min 11.73 min1.44 min 8.77 min 10.10 min11.92 min 13.01 min 13.80 min3.35 min 8.93 min 10.52 min 11.28 min
60_Pesticides Mix 2.5 ppm_BC1_01_5945.d0.0
0.2
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0.6
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1.0
7x10Intens.
0.0
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1.0
7x10Intens.
2 4 6 8 10 12 Time [min]
Other 8 bit system
Impact HD with 10-bit digitizer
Screening:more dynamic range - more confidence
60 pesticides at 2.5 ppm conc.
Enhanced sensitivity through broad mass transfer
Gain in dynamic range
314.0731 m/z
0285 290 295 300 305 310 315 m/z
289.1219 m/z
0.00
0.02
0.04
0.06
0.08
0.10
Intens.
[%]
288.4 288.6 288.8 289.0 289.2 289.4 289.6 289.8m/z
Intra-Scan Dynamic Range
7
9.2 9.4 9.6 9.8 10.0Time [min]EIC 289.1215±0.005, 8.74 - 10.74 min, +All MS FullScan, Myclobutanil, C 15 H 17 Cl 1 N 4 (9.7)EIC 314.0723±0.005, 8.89 - 10.89 min, +All MS FullScan, Triazophos, C 12 H 16 N 3 O 3 P 1 S 1 (9.9)
Coeluent LC peaks from a complex pesticide mix in Matrix
195.087608
219.106753
+MS, 1.0min #55
0.0
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0.8
7x10Intens.
60 80 100 120 140 160 180 200 220 m/z
61.039693
+MS, 1.0min #55
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10
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30
40
50
Intens.
60.0 60.5 61.0 61.5 62.0 62.5 m/z
Caffeine 0.6ppmI = 9,230,400 counts
Urea 0.8 ppm I = 52 counts
>5 orders of magnitude dynamic range @ 1 Hz speed LC timescale
10-bit = Dynamic range at real LC speedMuch higher dynamic range in concentration reachable
Innovation with Integrity 8
1.7 x 105
High-Definition Quantitation with hrEICover a large dynamic range
9
0,000E+0
1,000E+4
2,000E+4
3,000E+4
4,000E+4
0 500 1000 1500 2000 2500 3000
cou
nts
ppb
Calibration curve
High-Definition 10 bit
8 bit
Gain in dynamic range with High-Definition 10-bit Digitizer
More than 4 orders of magnitude: 100 ppt up to 2.5 ppm
y= 1995+x*13,513
R2=0.9996
High-Definition Quantitation with hrEIC
10
0,000E+0
02E+4
04E+4
06E+4
08E+4
0 500 1000 1500 2000 2500 3000 3500 4000 4500 5000
cou
nts
ppt
calibration curve
High-Definition 10 bit
8 bit
9.18 min
60_Pesticides Mix 100ppt F_BA4_05_6007.d: Imazalil, 297.0556±0.001, C 14 H 14 Cl 2 N 2 O 1, 9.3min
0
100
200
300
400
Intens.
8.4 8.6 8.8 9.0 9.2 9.4 9.6 9.8 10.0 Time [min]
Imazalil at 100ppt measured with Impact HDhrEIC @ 1 mDa width
EIC: S/N > 3 @ 100 ppt
R2=0.9996
October 23, 2013 11
Data Dependant Tandem MS(AutoMS)
Now made easy with Instant ExpertiseTM
Instant Expertise: Optimal quant and ID results in One acquisition
12
Challenge: Classical Auto MS/MS use basically the same pre-set conditions for fragmentation, independent of the peptide amount and chromatographic resolution - dynamic range and MS/MS quality is compromised
Solution: Instant Expertise Software with new autoMSMS strategies• IDAS™ (Intensity Dependent Acquisition Speed) • RT2™ (Real-Time Re-Think)
One acquisition method for all concentration levels
Higher yield of excellent MS/MS spectra => higher ID rates
Accuracy for quantitation
BA
Instant Expertise™ RT2 : Real Time Re-Think
Innovation with Integrity 13
RealTime Re-Think managements of the Dynamic exclusion. The basic exclusion time is fixed to slightly longer than the base width of the chromatographic peak. Robust method to avoid unnecessary AutoMSMS events (never on falling peak flank)
B: The MS/MS is triggered a first time near the peak base => the precursor is reconsidered for fragmentation
A: The MS/MS is triggered near the peak maximum => the precursor is not fragmented again
Higher yield of good MS/MS => higher ID rates
0.00
0.50
1.00
1.50
2.00
1 2 3 4
MS MS MS MS
30 MS/MS 29 MS/MS 16 MS/MS 21 MS/MS
Auto
MSM
S c
ycle
tim
e [s
]
AutoMS/MS cycles18 19
Always optimal results independent from sample amount or complexity
14
IDAS (Intensity Dependent Acquisition Speed)
Number of MS/MS precursor ions automatically adjusted to precursor signal intensity
# of MS/MS spectra within 2.5 sec
October 23, 2013 15
Identifcations of unknowns
Mass accuracy alone is insufficient for a unique compound identification or confirmation!
0
10
20
30
40
50
60
70
80
90
100
50 100 150 200 250 300 350 400 450 500
5 ppm2 ppm
0.5 ppm
1 ppm
0.1 ppm
0.05 ppm
Majority of compounds to be analyzed
maximum of C200H400N50O50S5P5F5Cl5Br5I5, even electron configuration, nitrogen rule
… However, even with very high mass accuracy (<1 ppm) many chemically possible formulae are obtained in higher mass regions. In automatic routines an additional orthogonal filter therefore needs to be applied in order to reduce the number of potential elemental compositions. …
simulated spectrum of Reserpine [M+H]+ C33H41N2O9
609.280657
610.283932
611.286709
0
500
1000
1500
2000
2500
609.0 609.5 610.0 610.5 611.0 611.5 612.0 612.5 m/z
612.289405
2
1
2 Mass positions and distances of all isotope signals
2
1 Intensity of all isotope signals
13C – 12C : 1.0033548 Da
2H – 1H : 1.00627675 Da
15N – 14N : 0.997035 Da
34S – 32S : 1.9957959 Da
SigmaFit: used in SmartFormula(3D)
– Compares Isotope Pattern: measured versus theoretical
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Unambiguous Molecular Formula Determination with the new SmartFormula3D
Molecular Confidence Solution- Identification of unknowns- Verification of knowns (accurate mass & Isotopes )
Confirmation of sum formulae with instant accurate mass and isotopic fidelity
Perfect fit of isotopic ratios and spacing
SmartFormula™ does confirm the identification in spite of matrix background signals.
N
N
N
Cl Cl
284.0720
285.2057
286.0693
287.0727 288.0673
+MS, 10.80‐10.95min #633‐642, found: Penconazole, 283.0643, [[M+H]+: 284.0716])
284.0716
285.0745
286.0688
287.0716 288.0662
Penconazole, 283.0643, err[mDa]: 0.45, mSigma: 8.0)
284.0 284.5 285.0 285.5 286.0 286.5 287.0 287.5 288.0
Penconazole (C13H15Cl2N3)
Measured specturm
Theoretical spectrum
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10ppb Imazalil - 0.5 ppm mass accuracy - true isotopic pattern
Highest Confidence in Identification and Confirmation of Sum Formula due to Spectral Fidelity and SmartFormula™
297.0557
298.0583
299.0529
300.0560 301.0503
25.
Measured
297.0556
298.0587
299.0528
300.0558 301.0504
25. Theoretical0
Intens.[%]
0
20
40
60
80
100
[%]
297 298 299 300 301 m/z
20
40
60
80
100
• All 5 isotopes match• Unambiguous identification of
C14H15Cl2N2O, Imazalil with SmartFormula™
A+2= 65.4%
A+2= 65.3%
A+1= 16.1%
A+1= 16.3%
A+3= 10.4%
A+3= 9.8%
A+4= 11.1%
A+4= 9.9%
Summary: Impact HD Bench-top QTOF
• High Definition: 5 orders of magnitude dynamic range at UHPLC speed from 10-Bit digitizer technology - definitive trace analysis from complex, high-background matrices
• mSigma (Isotope Pattern Comparision), ID unknowns, conformation of known compounds
• Full mass resolution (40,000 @ m/z 1222) at full sensitivity
• Instant Expertise: Intelligent dynamically optimizing MS/MS for easier tandem MS work
22
Targeted Screening
Triple Quad and/or QToF:
TargetedQuantitative
Analysis
Unknown(Qualitative)ScreeningLC-Triple Quad LC-QTOF
Increasing confidence in IDIncreasing throughput in routine quant
Applied Markets Product Positioning Continuum
Food Testing:• High sensitivity, routine quant of
pesticides, veterinary drugs or toxin residues
Environmental Testing:• High sensitivity, routine quant of
pesticides, veterinary drugs or toxin residues
Clinical Research:• Targeted quant of drugs or
metabolites
Food Testing:• High sensitivity, routine quant of
pesticides, veterinary drugs or toxin residues
Environmental Testing:• High sensitivity, routine quant of
pesticides, veterinary drugs or toxin residues
Clinical Research:• Targeted quant of drugs or
metabolites
Food Testing:• Rapid screening of pesticides,
veterinary drugs or toxin residues
Toxicology (forensic and clinical):• Detailed screening and confirmation
of drugs of abuse or poisons
Environmental Testing:• Detailed discovery and screening of
pesticides, pharmaceuticals and personal care products (PPCP’s)
Food Testing:• Rapid screening of pesticides,
veterinary drugs or toxin residues
Toxicology (forensic and clinical):• Detailed screening and confirmation
of drugs of abuse or poisons
Environmental Testing:• Detailed discovery and screening of
pesticides, pharmaceuticals and personal care products (PPCP’s)
Copyright 2013 Bruker Corporation. All Rights Reserved. 25Copyright 2013 Bruker Corporation. All Rights Reserved. 25
Atrazine
Report
Processing:
TargetAnalysis
IdentificationConfirmation
Sample
Pesticidesfood, feed, waterenivronmental
Bruker‘s Target Screening Solution
LC-QTOF-MS:
UHPLC + impactHigh sensitivityhigh resolution
accurate mass datatrue isotope pattern
Copyright 2013 Bruker Corporation. All Rights Reserved. 26Copyright 2013 Bruker Corporation. All Rights Reserved. 26
UHPLC‐TOF/MS analysis (sample 1 ... sample n)
Find all components:Get hrXIC of every compound, detect peaks and integrate
Screen: Check compounds against database, potential residues
Confirm compound:Match and score retention time, mass, isotopes, fragments, etc. Exceeds MRL?
Screening Report
Generic Extraction
High Resolution Full Scan Analysis For Rapid Screening
Copyright 2013 Bruker Corporation. All Rights Reserved. 27Copyright 2013 Bruker Corporation. All Rights Reserved. 27
Screener High Quality DatabaseMultiple dimensions of confirmation, required for larger databases due to false positives
• Not just a “list of accurate mass compounds”
• Retention times for the matched UHPLC method• In-source Fragment ions• Isotopic pattern• Adduct information• Isomer information
• MS/MS Qualifier Ions for extra confirmation (broadband CID)
Enabling fast and reliable identification of selected compounds at ppb levels in a complex sample matrix, with very low false positive rates.
Copyright 2013 Bruker Corporation. All Rights Reserved. 28Copyright 2013 Bruker Corporation. All Rights Reserved. 28
Automated Data Processing – Target Analysis
• Visual review of the residues screened & scored against the database information • Retention Times, Accurate Mass, Isotopic Pattern (mSigma)• Broadband MS/MS qualifier ions (and their intensity ratios) for additional confirmation
• Enables fast and reliable identification of residues at ppb levels, with very low false positive rates even in complex matrices
Level of confidence
AvermectinB1a (Abamectin) (NH4)Pesticides 10ppb CE8eV _BB1_02_29.d: AvermectinB1a (Abamectin) (NH4),
0
200
400
600
800
1000
1200
Intens.
13.4 13.6 13.8 14.0 Time [min]
6Oxamyl Fragm 72Pesticides 10ppb CE8eV _BB1_02_29.d: Oxamyl Fragm 72, 72.0444±0.003, C
0
500
1000
1500
Intens.
3.4 3.6 3.8 4.0 4.2Time [min]
Multi-Target Screening - 60 pesticides at 10ppb
Cyprodinil
MetalaxylTebufenozide Fragm 297
Methoxyfenozide Fragm 313 EthionCarbendazimAcetamipridThiabendazole
PenconazoleLinuron ProchlorazTebuconazoleMonocrotophos Dimethomorph Peak 2 ProfenophosPropargite Fragm 231Kresoxim-methyl
Methoxyfenozide Difenoconazole Peak 1Difenoconazole Peak 2Dimethoate Fragm 199 Cyhalothrin. lambda- (NH4)Dimethomorph Peak 1Monocrotophos Fragm 193 Fludioxonil (NH4) Indoxacarb (Na)FenhexamidTolyfluanid Ethion Fragm 199Phosmet Fragm 160Kresoxim-methyl Fragm 206Azoxystrobin Fragm 372Azinphos-methyl (Guthion) Prochloraz Fragm 308Tolyfluanid Fragm 238Azinphos-methyl Fragm 132Carbaryl Fragm 145 EPNTolyfluanid (NH4)Carbendazim Fragm 160Monocrotophos Fragm 98Oxamyl Fragm 90 PendimethalinQuinoxyphenSpinosad A (Spinosyn A) Fragm 5446 Pendimethalin Fragm 212Oxamyl Fragm 72 Cypermethrin III (NH4)Azinphos-methyl (Guthion) (Na)Monocrotophos Fragm 127 Chlorpyriphos-methylChlorantraniliprole (Na)Methomyl Fragm 106Oxamyl (NH4)
Pyriproxyfen
Trif loxystrobinTriazophos
DiazinonAzoxystrobinEtofenprox (NH4)
PirimicarbPyraclostrobin
Pyrimethanil Propargite (NH4)Thiacloprid CarbofuranImazalil
Spinosad A (Spinosyn A)Phosmet
Dimethoate IndoxacarbMyclobutanilOmethoateImidacloprid Boscalid Chlorpyriphos Bifenthrin (NH4)TebufenozideChlorantraniliproleCarbaryl Spinosad DMethomyl Fragm 88 Aldicarb Fragm 116 Chlorpropham Fragm 172
4 6 8 10 12 14 Time [min]0
1
2
3
4
5
4x10Intens.
• Single MS method for all analytes• Uncompromised mass range and sensitivity for small molecule
screening, e.g. 50-1000
m/z = 72.0444Δm/z = 0.5 ppm
m/z = 890.5267Δm/z = 1.6 ppm
XIC
29
Copyright 2013 Bruker Corporation. All Rights Reserved. 30Copyright 2013 Bruker Corporation. All Rights Reserved. 30
Detection & Identification‐ Full Scan MS, Orange, Spiked 10 ppb, 60 compounds
Triadimenol I Fragm 70
Triadimenol II Fragm 70
Oxamyl Fragm 72
Butocarboxim Fragm 75
Amitrole
Methomyl Fragm 88
Aldicarb Fragm 89
Oxamyl Fragm 90
Monocrotophos Fragm 98Methomyl Fragm 106
Aldicarb Fragm 116
Monocrotophos Fragm 127
Azinphos-methyl Fragm 132Tolyfluanid Fragm 137
Methamidophos
Carbaryl Fragm 145
Phosmet Fragm 160
Azinphos-methyl Fragm 160Carbendazim Fragm 160
Methomyl
Carbofuran Fragm 165
Chlorpropham Fragm 172
Omethoate Fragm 183 Butocarboxim
Carbendazim
Monocrotophos Fragm 193Dimethoate Fragm 199 Ethion Fragm 199
Pyrimethanil
Thiabendazole
Carbaryl
Kresoxim-methyl Fragm 206
Aldicarb (NH4)
Pendimethalin Fragm 212
Omethoate
ChlorprophamOxamyl Carbaryl (NH4)
Carbofuran
Acetamiprid
Monocrotophos
Cyprodinil
Dimethoate
Propargite Fragm 231
Oxamyl (NH4) Tolyfluanid Fragm 238
Pirimicarb
Monocrotophos (NH4)
Linuron
Fludioxonil
Thiacloprid
Imidacloprid
Fludioxonil (NH4)
Metalaxyl
Pendimethalin
Penconazole
Myclobutanil
Triadimenol II
ImazalilTebufenozide Fragm 297
Fenhexamid
Diazinon
Quinoxyphen
Tebuconazole
Prochloraz Fragm 308
Triazophos
Kresoxim-methylMethoxyfenozide Fragm 313
Phosmet
Azinphos-methyl (Guthion)Triadimenol II (Na)
Chlorpyriphos-methyl
Pyriproxyfen
EPN
Kresoxim-methyl (NH4)Phosmet (NH4)
Boscalid
Tolyfluanid
Chlorpyriphos
Propargite
Tebufenozide Etofenprox Fragm 359Tolyfluanid (NH4)
Propargite (NH4)
Methoxyfenozide
Profenophos
Azoxystrobin Fragm 372
Prochloraz
Ethion
Pyraclostrobin
Dimethomorph Peak 2Dimethomorph Peak 1
Etofenprox (NH4)
Azoxystrobin
Difenoconazole Peak 1Difenoconazole Peak 2
Trifloxystrobin
Cypermethrin II
Cypermethrin II (NH4)Cypermethrin III (NH4)Cypermethrin II (Na)Cypermethrin III (Na)
Bifenthrin (NH4)Cyhalothrin. lambda- (NH4)
Cyhalothrin. lambda- (Na)Chlorantraniliprole
Indoxacarb
Spinosad A (Spinosyn A) Fragm 544Indoxacarb (Na)
Spinosad D (Fragm 558)Spinosyn B or K (last of 3-4 peaks)
Spinosad A (Spinosyn A)
Spinosad D AvermectinB1a (Abamectin) (NH4)
AvermectinB1a (Abamectin) (Na)
2 4 6 8 10 12 14 Time [min]0
2
4
6
8
4x10Intens.
60615 24
1 9 267 141028
15 38 732
34
42392111 30 563 252216 19 944929 32 6727 994 576 33
311812 7720 1028 703513 48 512317 5236 1007458 6246 6564
76 9875 8059 68544140 63 8996
906943 50 71 9710366 11472101
55 9345 81 95785347
11544 8485
88106107109108110 11310410537 8682 87 917983 92 111112
2 4 6 8 10 12 14 Time [min]0.0
0.5
1.0
1.5
2.0
2.56x10
Intens.
BPC
hrXICsfor target compounds
100.0755
373.1302
622.0290 767.2326
41. +MS, 8.83-9.05min #523-536, found: Phosmet (C 11 H 12 N 1 O 4 P 1 S 2 , 316.9945, [ [M+H]+: 318.0018])
318.0018
41. Phosmet(C��H��N�O�P�S�, 316.9945, err[mDa]: -0.15, mSigma: 9.1)0.00
0.25
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0.75
1.00
1.25
6x10Intens.
0
2000
4000
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8000
100 200 300 400 500 600 700 800 900 m/z
phosmet,experimental,full scan
theoretical
317.0917
318.0020
319.0046319.9987
321.2063
41. +MS, 8.83-9.05min #523-536, found: Phosmet (C 11 H 12 N 1 O 4 P 1 S 2 , 316.9945, [ [M+H]+: 318.0018])
318.0018
319.0046 319.9991
41. Phosmet(C��H��N�O�P�S�, 316.9945, err[mDa]: -0.15, mSigma: 9.1)0
2000
4000
6000
8000
Intens.
0
2000
4000
6000
8000
317.0 317.5 318.0 318.5 319.0 319.5 320.0 320.5 321.0 m/z
ID by mass accuracy & isotope pattern
“hrXIC”= High‐resolution extracted ion chromatogram of the mass +/‐ 2mDa selectivity for detection
Summary: Impact HD Bench-top QTOF
• High Definition: 5 orders of magnitude dynamic range at UHPLC speed from 10-Bit digitizer technology - definitive trace analysis from complex, high-background matrices
• mSigma (Isotope Pattern Comparision), ID unknowns, conformation of known compounds
• Targeted Screening, Quantification
• Full mass resolution (40,000 @ m/z 1222) at full sensitivity
• Instant Expertise: Intelligent dynamically optimizing MS/MS for easier tandem MS work
31
www.bruker.com
© Copyright Bruker Corporation. All rights reserved.
Copyright 2013 Bruker Corporation. All Rights Reserved. 33Copyright 2013 Bruker Corporation. All Rights Reserved. 33
Sample Analysis:Impact HD Bench‐Top QTOF
33
Copyright 2013 Bruker Corporation. All Rights Reserved. 34Copyright 2013 Bruker Corporation. All Rights Reserved. 34
LC Method, (for reference only)HPLC system: Dionex RSLCColumn: Phenomenex Gemini 150x2 mm, 3 µmColumn Temp: 30CMobile Phase:
MP‐A : 0.1% AcOH in H2OMP‐B : 0.1% AcOH in ACN
Injection Volume: 5 µLGradient:
LC Conditions
Copyright 2013 Bruker Corporation. All Rights Reserved. 35Copyright 2013 Bruker Corporation. All Rights Reserved. 35
SmartFormulaMass error: 1.9ppmmSigma 4.2
EIC: 353.232 (2mDa)
Cayman ChemStandards
Concentration:1ppm
Initial Results: Cayman Chem: Standards
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© Copyright Bruker Corporation. All rights reserved.