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TOX’2016 Tudományos konferenciaHajdúszoboszló, 2016.október 12-14
1
Bruker Toxtyper bemutatása
Czentnár Zoltán, Bruker Bréma
Pál Róbert Flextra-Lab Kft. Budapest
Robustness
Reliability
Confidence
2
Toxicology Identification Workflow
Simplicity, speed and confidence. First time, every time!
ToxtyperTM
Ion Trap LC-MSn systemHigh sensitivity due to
patented Dual Ion Funnel
Toxtyper: Next Generation Toxicology
Drug Identification
52.000 u/sec scan speed
3
Zero Delay Alternating Polarity (ZDATM) gives the full picture
Toxtyper: MS Spectra
4
DetectionAccumulation Scanning2
Int.
3
Trapping of the ions
in a 3-dimensional
multipolar field.
Ejection of the ions from
the trap by increasing
RF amplitudes.
Measure the
response at
the detector
Toxtyper: MS/MS and MSn Spectra
5
Accumulation Fragmentation
Excitation
Isolation
DetectionFocusing of Fragments
Ejection
Scan Modes of the Toxtyper
Scan Mode m/z u/sec FWHM [Da]Resolved
Charge State
XtremeScan 3000 52.000 < 0.50 2+
UltraScan 3000 32.000 < 0.40 3+
Enhanced Resolution 3000 8.100 < 0.30 4+
Maximum Resolution 3000 5.200 < 0.10* 8+
Extended Mass Range 6000 27.000 < 3.0
Peptide ScanMS (Enhanced)MS/MS (Xtreme)
30003000
8.10052.000
< 0.30< 0.50
4+2+
* For multiply charged ions.
6
Toxtyper: Instrument Schematics
7
simplified
detector gate
Toxtyper: Specific, reproducible and
universal Fragmentation
8
● Ion traps provide very specific and highly reproducible MSn spectra
and are therefore an excellent choice for spectral library based
applications.
Only the precursor is specifically activated and fragmented, therefore
very clear and reproducible MS/MS spectra are obtained.
(No secondary fragments due to ion trap physics!)
● The Bruker patented SmartFRAG™ provides high quality MSn spectra for
a great variety of different compounds and compound classes without
need to optimize fragmentation amplitudes (collision energies).
SmartFragTM ensures reproducibility and robustness of MSn methods:
Same fragmentation amplitude and time is used for all targets, which
is ideal for spectral library applications.
SmartFrag™: One Fragmentation
Amplitude for all Targets
result: ~ 20 min
Typical Amplitude 1.0 V
PLUS RAMPING
Optimum fragmentation amplitude
of various compounds
SmartFragTM ramps up the fragmentation amplitude for all compounds:
● No optimization of collision energies
● Successful fragmentation of every compound
● Reproducible fragmentation from lab-to-lab and instrument-to-instrument
9
Toxtyper Workflow for Research Toxicology
Screening
10
From sample to result in 30 min
Toxtyper Sample Management:
4 Mouse Clicks from Sample to Result
The Toxtyper User can handle the
system without MS expert knowledge
1. Click “Queue job”to start
2. Load the sample 3. Data acquisition
4. Result and report
11
Toxtyper: Purity Score
The Purity score indicates how well the masses and intensities of library and acquired spectrum agree. The maximum Purity score is 1000.
Perfect Fit and RFit
result in a Purity
score of 1000
Toxtyper: Matching of MS, MS2, MS3 and
Retention Time
Combined Score
Experimental Spectrum MS2
Library Spectrum MS2
Experimental Spectrum MS3
Library Spectrum MS3
Ma
tch
Matc
h
Cross match of MS2/MS3 spectra
13
Matc
h
Example:
Methadone
Re
ten
tion
Tim
e
pdf reportcan be sent by email
Toxtyper Reporting: pdf Reports can be
accessed via Web and sent by E-mail
14
15
Toxtyper pdf Report
Extracted ion chromatogram
MS3 Spectra
experimental vs. library
16
MS2 Spectra
experimental vs. library
MS Spectra
experimental vs. library
Toxtyper Interlaboratory Test
Interlaboratory test with 7 Toxtyper systems organized by the
Institute of Forensic Medicine in Freiburg
LM BLM A
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CONNECTED
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CONNECTED
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UltiMate 3000 RS Column Compartment
40 C -
D
. . . .
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CONNECTED
STATUS
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0.5 354 bar
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ml
min
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40 C -
D
. . . .
LM BLM BLM ALM A
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CONNECTED
STATUS
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0.5 354 bar
D
ml
min
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0.5 354 bar
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ml
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CONNECTED
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40 C -
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am
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on
sp
eed
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LM BLM A
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CONNECTED
STATUS
UltiMate 3000 RS Pump
0.5 354 bar
D
ml
min
. . . .
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VACUUM
STATUS
D
UltiMate 3000
POWER
CONNECTED
STATUS
UltiMate 3000 RS Autosampler
R-A1 2.00 ul
D
. . . .
!
POWER
CONNECTED
STATUS
UltiMate 3000 RS Column Compartment
40 C -
D
. . . .
LM BLM BLM ALM A
POWER
CONNECTED
STATUS
UltiMate 3000 RS Pump
0.5 354 bar
D
ml
min
. . . .
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CONNECTED
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UltiMate 3000 RS Pump
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ml
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UltiMate 3000 RS Autosampler
R-A1 2.00 ul
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UltiMate 3000 RS Autosampler
R-A1 2.00 ul
D
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CONNECTED
STATUS
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40 C -
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. . . .
am
aZ
on
sp
eed
B R U K E R
LM BLM A
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CONNECTED
STATUS
UltiMate 3000 RS Pump
0.5 354 bar
D
ml
min
. . . .
POWER
VACUUM
STATUS
D
UltiMate 3000
POWER
CONNECTED
STATUS
UltiMate 3000 RS Autosampler
R-A1 2.00 ul
D
. . . .
!
POWER
CONNECTED
STATUS
UltiMate 3000 RS Column Compartment
40 C -
D
. . . .
LM BLM BLM ALM A
POWER
CONNECTED
STATUS
UltiMate 3000 RS Pump
0.5 354 bar
D
ml
min
. . . .
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CONNECTED
STATUS
UltiMate 3000 RS Pump
0.5 354 bar
D
ml
min
. . . .
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UltiMate 3000POWER
VACUUM
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POWER
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STATUS
UltiMate 3000 RS Autosampler
R-A1 2.00 ul
D
. . . .
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CONNECTED
STATUS
UltiMate 3000 RS Autosampler
R-A1 2.00 ul
D
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POWER
CONNECTED
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UltiMate 3000 RS Column Compartment
40 C -
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B R U K E R
Clo
zapin
e
Quetiapin
e
Sam
ple
1
Sam
ple
2
Bupro
pio
n
Sam
ple
3
Quetiapin
e
Sam
ple
4
SOP+
Toxtyper
4 serum samples spiked with drugs
and drugs of abuse at different
concentration levels
Clinical Reserach labs
Research and Development labs
Forensic lab
17
ParticipantsSpiked CompoundsIKC IRM HUG 1 HUG 2 UK BDal 1 BDal 2
Methadone
EDDP
Diazepam
Nordazepam
Oxazepam
Temazepam
D5-diazepam (IS)
Sample 2 IKC IRM HUG 1 HUG 2 UK BDal 1 BDal 2
Amitriptyline
α-OH-midazolam
Fentanyl
Lidocaine
Midazolam
Trimipramine -
Zolpidem
Ingredient of SerumCaffeine
Theobromine - - - -
Sample 3 IKC IRM HUG 1 HUG 2 UK BDal 1 BDal 2
Duloxetin
Metoprolol - 1) - 1)
Mirtazepine
Nordoxepine
D5-diazepam (IS)
Ingredient of Serum
Caffeine
Theobromine - - - - - -
Results of Interlaboratory Test
Detected Drugs
18
Color code:
• no therapeutic level
• below conc. level
• at conc. level
• toxic level
Sample 1
1) HPLC Issue:
Coelution of Methropolol
and Mirtazepine gave
mixed MS/MS spectra.
91.06
105.04117.00
128.25 140.93
154.93
178.95
190.92
204.98 217.92233.99
RV Serum 2_1280_RB6_01_1001.d: +MS2(278.10), 4.73-4.78min #2108-2139
91.12
105.10
117.07
129.02 141.04 148.56
155.00
179.03
190.99
205.08 218.04 234.04
RV SE 2_107_RB2_01_4970.d: +MS2(278.20), 4.73-4.77min #2098-2121
91.08
104.92116.95
128.98 140.82
154.88
178.88
190.95
204.90 217.93233.89
RV Se 2_110_3005.d: +MS2(278.03), 4.79-4.79min #2176-2180
91.17
105.11
117.09
129.08 141.06
155.07
179.03
191.02
205.00 218.09231.11
234.02
RV Se 2_8352_RA8_01_7572.d: +MS2(278.14), 4.86-4.87min #2133-2142
90.92
104.84116.84
128.84 140.79
154.76
178.86
190.82
204.78 217.84
233.74
RV Se 2_1580_RD7_01_2027.d: +MS2(277.94), 4.94-4.96min #2334-2343
90.94
104.97 116.92
128.89 140.87
154.90
178.92
190.90
204.93 217.98
231.03
233.96
120724_RV SE 2_665_BD7_01_10663.d: +MS2(278.21), 4.72min #2159
91.10
105.01
117.03
129.02 140.95
154.95
178.90
190.94
204.90 218.03
231.04
233.96
RV Se 2_160_RD5_01_271.d: +MS2(278.11), 4.98-5.00min #2110-2122
91.18
105.08
117.03
128.90 140.96
154.93
178.91
190.91
204.91 217.93
233.83
RV Se 2_160_RD5_01_271.d: Library: Amitriptyline; IT ESI +MS2(278.078) (P: 980, F: 980, R: 980, M: 1000)
0
10
20
30
Intens.
[%]
0
10
20
30
[%]
0
10
20
30
[%]
0
10
20
30
[%]
0
10
20
30
[%]
0
10
20
30
[%]
0
10
20
30
[%]
0
10
20
30
[%]
80 100 120 140 160 180 200 220 240 260 m/z
Score 980
Score 976
Score 994
Score 993
Score 980
Score 989
Score 980Bdal 1
Bdal 2
IRM
HUG 1
HUG 2
IKC
UK
Library
spectrum
MS2 Spectra of Amitryptiline Instruments
19
Results of Interlaboratory Test
MS/MS Reproducibility & Transferability
20
Results of Interlaboratory Test
MS3 Reproducibility & Transferability
Bdal 1
Bdal 2
IRM
HUG 1
HUG 2
IKC
UK
MS3 Spectra of Methadone Instruments
MSn Reproducibility at different
Concentration Levels
21
Identical MS/MS spectra, independent
of concentration
Example: Amitryptiline
Toxtyper is compatible with standard
Sample Preparation Protocols
• Protein Precipitation (PPT)
o Fast and simple sample clean-up procedure.
o Favorable if only proteins need to be removed or glucuronides should be extracted.
o Compared to LLE or SPE less effective in removing interfering compounds.
• Alkaline Liquid/Liquid Extraction (LLE)
o Applicable for a broad range of compounds.
o Effective removal of matrix components from serum and urine.
o Concentration up to a factor of 40.
• Solid Phase Extraction (SPE):
o SPE generally provides very clean extracts.
o Concentration up to factor of 4.
o Automation possible.
22
Identification of Drugs from Whole Blood
after Protein Precipitation
Clo
zapin
e
Caff
ein
e
Vera
pa
mil
Am
itri
pty
lin
e
Ch
lorp
roth
ixen
e
Carb
am
azep
ine
Ch
lorp
rom
azin
e
Dip
he
nh
yd
ram
ine
Pro
pra
no
lol
Caff
ein
e
3.5 4.0 4.5 5.0 5.5 Time [min]
0.0
0.5
1.0
1.5
2.0
8x10
Intens.
Typical limits of detection
in the low ng/ml range.
23
Compound concentration between 1 and 10 ng/mL.
(precipitation: sample + acetonitrile 1+2, no concentration)
Starting material 1 ml urine.
Oxycodone
Fenta
nyl
Zolp
idem
Tra
madol
Bupre
norp
hin
e
D3-L
SD
Scopola
min
e
Opip
ram
ol
Nort
ilid
ine
Zale
plo
n
Zopic
lone
Atr
opin
e
3.0 3.2 3.4 3.6 3.8 4.0 4.2 4.4 4.6 Time[min]
0.8 ng/ml
ng/ml
20
Compound
Tramadol
ISTD D3-LSD
20 Opipramol
20 Scopolamine
20 Oxycodone
20 Nortilidine
4 Zolpidem
4 Zaleplon
4 Zopiclone
0.8 Fentanyl
20 Atropine
0.8 Buprenorphine
24
Drug Identification after Liquid/Liquid
Extraction (LLE)
Int.
Broad Toxtyper Screening Research Results
versus Targeted Morphine Detection in Urine
To
rasem
ide
Desm
eth
ylv
enla
faxin
e
D3-C
ocain
e
Meth
adone
O-D
esm
eth
yltra
madol
Quetia
pin
e
D6-6
-Acety
lmorp
hin
D6-6
-Acety
lmorp
hin
D3-B
enzoyle
cgonin
e
D6-D
ihydro
codein
eT
iaprid
e
Lid
ocain
e
D5-D
iazepam
Morp
hin
eD
3-M
orp
hin
eM
orp
hin
e
D6-D
ihydro
codein
e
Cotin
ine
Citalo
pra
m
Hord
enin
e
5-A
min
osalic
ylic
acid
Cotin
ine
D3-E
cgonin
em
eth
yle
ste
r
To
rasem
ide
Desm
eth
ylv
enla
faxin
e
D3-B
enzoyle
cgonin
e
D3-C
ocain
e
Meth
adone
O-D
esm
eth
yltra
madol
Lid
ocain
e
Quetia
pin
e
Tia
prid
e
D5-D
iazepam
D3-M
orp
hin
e
D3-E
cgonin
em
eth
yle
ste
r
5-A
min
osalic
ylic
acid
Hord
enin
e
Citalo
pra
m
0
1
2
3
9x10
Intens.
0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 Time [min]
Broad Toxtyper Identification provides
the full picture
25
181.921+ 265.08
1+
314.091+
381.091+ 476.28
1+
1+
594.01
529.401+7. +MS, 3.29-3.36min #1345-1369
265.00487.30
529.30N
O
O H
ON
H
H H
H
O
7. Toxtyper Library_custom: Rocuronium, IT ESI +MS (P: 677, F: 763, R: 746, M: 1000)
358.31 413.461+
1+487.31
1+7. +MS2(529.40), 3.31-3.34min #1351-1361
358.20 413.20
487.30N
O
O H
ON
H
H H
H
O
7. Toxtyper Library_custom: Rocuronium, IT ESI +MS2(529.32) (P: 994, F: 998, R: 996, M: 1000)
253.02
358.281+
427.301+
7. +MS3(529.40->487.31), 3.31-3.34min #1352-1362
253.10340.20
358.20
427.30N
O
O H
ON
H
H H
H
O
7. Toxtyper Library_custom: Rocuronium, IT ESI +MS3(529.32->487.3) (P: 989, F: 990, R: 990, M: 1000)
0
1
7x10
Intens.
0
500
1000
1500
0
1
2
7x10
0
500
1000
1500
0
2
6x10
0
500
1000
1500
200 250 300 350 400 450 500 550 600 650 m/z
26
Toxtyper Urine Screening Research in
Comparison to GC-MS
Higher mass compounds
like Rocuronium
(MW 528.4 Da) are
problematic for GC-MS!
Not detected by GC-MS
Toxtyper Spectral Library: 900 Entries
Example of Important Drug Classes
AntidepressantsAmitriptyline
Amitriptylinoxide
Clomipramine
Desipramine
Dibenzepin
Dosulepine
Doxepin
Duloxetine
Imipramine
Melitracen
Nortriptyline
Oxypertine
Protriptyline
Reboxetine
Antifungal, Antibacterial …Griseofulvin
Isoconazole
Naftifine
Ornidazole
Phthalylsulfathiazole
Sulfadiazine
Sulfadoxine
Sulfaethidole
Sulfalene
Sulfamerazine
Sulfamethizole
Sulfapyridine
Terconazole
Tolnaftate
AntihistaminicaBamipine
Cyclizine
Isothipendyl
Mequitazine
Methaphenilene
Oxomemazine
Pyribenzamine
Pyrilamine
Tritoqualine
Synthetic CannabinoidsAM-1220
AM-2233
JWH-007
JWH-015
JWH-018
JWH-019
JWH-020
JWH-072
JWH-073
JWH-081
JWH-122
JWH-122-5-fluoropentyl-derivate
JWH-200
JWH-210
JWH-250
JWH-307
JWH-387
JWH-398
JWH-412
Methanandamide
RCS-4 ortho-isomer
AnalgesicaAcetylsalicylic acid
Amidopyrine
Fentanyl
Nifenazone
Salicylamide
Salicylic acid
MetabolitesDesmethyl-chlordiazepoxide
Desmethyl-Citalopram
Desmethylclobazam
Desmethylclomipramine
Desmethylclozapine
Desmethyl-Mirtazapine
Desmethylvenlafaxine
Nordoxepine
THC-COOH
THC-OH
PesticidesAlachlor
Flurochloridone
Isoproturon
Metamitron
Methabenzthiazuron
Methoprotryne
Metsulfuron-methyl
Monolinuron
Napropamide
Sebuthylazine
Terbuthylazine
Terbutryn
Triasulfuron
OpiatesCodeine
Heroin
Hydrocodone
Morphin-3-beta-D-glucuronide
Morphine
Morphine-6-beta-D-glucuronide
Oxycodone
Oxymorphone
Papaverin
AmphetaminesAmphetamine
MBDB
MCPP
MDA
MDDMA
MDEA
MDMA
Methamphetamine
PMMA
Pseudoephedrine
Sibutramin
Benzodiazepine7-Aminoflunitrazepam
Alprazolam
Bromazepam
Brotizolam
Chlordiazepoxide
Clobazam
Clobenzepam
Clonazepam
Clotiazepam
Delorazepam
Desalkylflurazepam
Diazepam27
Open Toxicology Research Concept: Few
Mouse Clicks for Adding of New Compounds
to the Library
102.071+
192.991+
1+
290.061+
355.06 401.98 432.271+
530.95
233.021+
5. +MS, 3.25-3.32min #1332-1360
84.121+
149.921+
176.94
216.001+
5. +MS2(233.02), 3.27-3.30min #1339-13540.0
0.5
1.0
1.5
2.0
6x10
Intens.
0.0
0.2
0.4
0.6
0.8
1.0
1.25x10
100 150 200 250 300 350 400 450 500 550 m/z
MS and MS/MS spectrum
of Norfentanyl
1. Add to library 2. Add compound name
3. Add structure and additional info
28
READY
Detection of Synthetic Cannaboid Metabolites
Before and After Library Update
29
No identification
of these peaks
before library update
?
Identification
after library update
!
Main Features and Benefits of the Toxtyper
Feature Benefit
Robust system Ideal for 24/7 operation
Compass OpenAccess software Easy-to-use w/o MS expert knowledge
Patented SmartFrag™ No optimization of collision energies,
extreme reproducibility of MSn spectra
MS2 and MS3 spectra acquisition Specific and information-rich spectra
Zero Delay Alternating polarity ZDA™ One shot analysis reduces time need
Ultra-fast scanning ion trap Short run time -> quick response
Open Toxicology Research concept Easy customization of libraries and workflows
References & Customer Quotes
● Prof. Denis Hochstrasser, Dr. Marc Fathi, HUG - Hôpitaux Universitaires de Genève:
“We are using two Toxtyper systems for toxicological identification research of
and profit from the ease-of-use and fast result generation of this solution.”
● Jürgen Kempf, Institute of Forensic Medicine in Freiburg:
“The combination of a simple push-button solution with the performance of the
trap technology makes the Toxtyper solution a valuable tool for research
forensics labs.”
● PD Dr. Peter Findeisen, Institute for Clinical Chemistry, Mannheim (UMM):
“The specificity of the method and shortened turnaround times are rather
impressive, and perfectly fit the demands for general unknown screening
research.”
31
3-OH-Bromazepam
4-4-DTT
4-AA
4-AAA
4-FAA
4-FMC
4-MAA
4-MTA
6-O-Acetylmorphine
Agomelatine
AM-2201_N-(4-hydoxypentyl)
Amiloride
Atomoxetine
beta-acetyldigoxin
Bisacodyl
Bumazidone
Butalbital
Butaperazin
Chloramphenicol
Chlormezanon
Coaxil (Tianeptin)
Creatinine
Dehydro-aripiprazole
Digitoxigenin
Digoxin
Dimetacrin
DOB
Ethylglucuronide
Etizolam
Furosemide
Gliclazide
Homophenazine
JWH-018_N-(4-hydroxypentyl)
JWH-019_5-hydroxyindol
JWH-073_N-(3-hydroxybutyl)
JWH-073_N-(3-hydroxybutyl)-D5
JWH-081_N-(5-hydroxypentyl)
JWH-122_N-(4-hydroxypentyl)
JWH-200_4-hydroxyindol
JWH-210_N-(4-hydroxypentyl)
JWH-250_N-(4-hydroxypentyl)
JWH-398_N-(5-hydroxypentyl)
Lofepramin
Methsuximid
Metamizol
Methylone
Natriumvalproat
N-Desmethylolanzapine
Norbuprenorphine
Norfentanyl
Norfluoxetine
Norpopoxyphene
Norsertraline
Pentetrazol
Pentobarbital
Phencyclidine
Phenobarbital
Popoxyphene
Propofol
Psilocin
Psilocybin
RCS-4_N-(4-hydroxypentyl)
Ritalinic acid
Secobarbital
Strophantin
Strychnin
Tapentadol
Terbutalin
THC
THC-COOH
THC-OH
Thebain
Thiopental
Tolperisone
Toluidinblau
Viloxazin
Zotepine
Update of library
Addition of ca. 70 new and qualified compounds
Toxtyper 1.1 has 900 library entries
DOA Sub-Library (~70 drugs, customizable)
Focus on drugs of abuse (DOA) research
screening applications
Toxtyper 1.1: Library Update
New Entries and Sub-Libraries
Toxtyper 1.1: Update Drugs of Abuse (DOA)
Identification in Urine
Toxtyper reaches the prescribed concentration limits for
research drug testing
SOPs for urine extraction are permanently optimized
Solid Phase Extraction (SPE)
Liquid/Liquid Extraction (LLE)
Combination of both sample preps enables detection
at desired concentration range for research drug
testing
Compound Conc. ng/ml LLE SPE2 Conclusion
2-Hydroxyethylflurazepam 125 XXX XXX
6-O-Acetylmorphine 7,87 XXX - - -
7-Aminoflunitrazepam 76 XXX XXX
Amphetamine 141,9 XXX XXX
Benzoylecgonine 114,7 XXX XXX
Benzoylecgonine 187,5 XXX XXX
Bezylpiperazine 250 XXX XXX
Bromazepam 76,8 XXX XXX
Buprenorphine 3,63 XXX XXX
Codeine 242,1 XXX XXX
D5-Diazepam (Int.Std.) XXX - X -
Dihydrocodeine 225,2 XXX XXX
Ecgoninemethylester 110,9 XXX XXX
EDDP 186,4 XXX XXX
Fentanyl 12,5 XXX XXX
Flurazepam 125 XXX XXX
Ketamin 62,5 XXX XXX
Lorazepam 125 XXX XXX
LSD 1,25 - X - XXX
MBDB 151 XXX XXX
MDA 147,3 XXX XXX
MDEA 142 XXX XXX
MDMA 143,5 XXX XXX
Mephedrone 250 XXX XXX
Methadon 184,1 XXX XXX
Methamphetamine 151,3 XXX XXX
Methaqualone 226,2 XXX XXX
Methylone 250 XXX XXX
Midazolam 125 XXX XXX
Morphin-3-beta-D-
glucuronide 228,5 - - - XXX
Morphine 225,9 XXX XXX
N-Desmethylflunitrazepam 75,1 - - - - - -
Norcodeine 62,5 XXX XXX
Nordiazepam 70,4 XXX XXX
Nortilidine 250 XXX XXX
OH-Alprazolam (alpha) 125 XXX XXX
Oxazepam 79,6 XXX XXX
Oxymorphone 250 XXX XXX
Phencyclidine 18,8 XXX XXX
Proproxyphene 223,4 XXX XXX
Temazepam 125 XXX XXX
THC-COOH 10 - - - XXX
Tramadol 250 XXX XXX
Zolpidem 74,5 XXX XXX
33
Prof. Maurer is one of the worldwide leading toxicologists, e.g. known for setting the
Gold Standard in GC-MS Tox library screening.
Now, a large library of drugs (>1000) and metabolites (> 3000) based on ion trap LC-MSn
spectra will be released.
Together with Prof. Maurer et al. this library was converted into the Toxtyper format.
Excellent matches of Toxtyper (amaZon) MSn data with spectra from Maurer library!
Toxtyper Update:
“Maurer/Wissenbach/Weber LC-MSn Library”
164.801+
193.76
261.911+
331.081+
290.921+385. +MS2(376.08), 3.18min #1154
123.00 138.00
165.00
194.00
262.00
291.00
331.00
385. Maurer lib: Pipamperone, IT ESI +MS2(376.14) (P: 973, F: 973, R: 974, M: 1000)0
1
2
3
4
5
7x10
Intens.
0
1
2
3
4
5
7x10
100 150 200 250 300 350 400 m/z
Acquired on Toxtyper(amaZon speed)
Identified by Maurer librarywith high a score of 973
34
Toxtyper: “Designer Drugs”
Ongoing Update with New Drugs
New library of “Designer Drugs”
Limit of detection (ionBooster™):
0.1-1 ng/ml in serum!
ionBooster: 0,25 ng/ml
ESI: 1,0 ng/ml
Compound0.1
ng/mL
0.25
ng/mL
0.5
ng/mLCompound
0.1
ng/mL
0.25
ng/mL
0.5
ng/mL
AM-1220 Y Y Y JWH-200 Y Y Y
AM-1220-
azepane
derivative
N Y N JWH-203 N N Y
AM-1248 Y Y Y JWH-210 Y Y Y
AM-2201 Y Y Y JWH-250 N Y Y
AM-2232 N N Y
JWH-250 methyl-
piperidine-
derivative
Y Y Y
AM-2233 Y Y Y JWH-251 Y Y Y
AM-694 Y Y Y JWH-307 N Y Y
CRA-13 N N N JWH-370 N Y Y
JWH-007 Y Y Y JWH-387 N N Y
JWH-015 Y Y Y JWH-398 Y Y Y
JWH-018 Y Y Y JWH-412 Y Y Y
JWH-018-
adamantyl-
derivative
Y Y Y Methanandamide N N N
JWH-019 N Y Y RCS-4 Y Y Y
JWH-020 Y Y Y
RCS-4 butyl-
derivative
N Y Y
JWH-073 Y Y YRCS-4 ortho-
isomerY Y Y
JWH-081 N Y Y RCS-8 N Y Y
JWH-122 Y Y Y UR-144 Y Y Y
JWH-122-5-
fluoropentyl-
derivative
N N Y WIN-48.098 N Y Y
JWH-182 Y Y Y WIN-55.212-2 N Y Y
Results for serum spiked with different concentrations
of synthetic cannabinoids (subject to BtMG*);
Y= identified; N = not identified
Data kindly provided by Forensic Institute, Freiburg, Germany*BtMG = German controlled substances legislation
35
Toxtyper: “Psychotropics”
New library containing more than
100 psychotropic drugs
ionBooster for enhanced sensitivity
37January 30, 2018
www.bruker.com
For research use only. Not for use in diagnostic procedures. Copyright © 2014 Bruker Daltonics. All rights reserved.