TOX’2016 Tudományos konferencia Hajdúszoboszló, 2016 ...€¦ · TOX’2016...

TOX’2016 Tudományos konferenciaHajdúszoboszló, 2016.október 12-14

Bruker Toxtyper bemutatása

Czentnár Zoltán, Bruker Bréma

Pál Róbert Flextra-Lab Kft. Budapest

Robustness

Reliability

Confidence

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

Zero Delay Alternating Polarity (ZDATM) gives the full picture

Toxtyper: MS Spectra

DetectionAccumulation Scanning2

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

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

* For multiply charged ions.

Toxtyper: Instrument Schematics

simplified

detector gate

Toxtyper: Specific, reproducible and

universal Fragmentation

● 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

Toxtyper Workflow for Research Toxicology

Screening

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

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

Cross match of MS2/MS3 spectra

Example:

Methadone

pdf reportcan be sent by email

Toxtyper Reporting: pdf Reports can be

accessed via Web and sent by E-mail

Toxtyper pdf Report

Extracted ion chromatogram

MS3 Spectra

experimental vs. library

MS2 Spectra

MS Spectra

Toxtyper Interlaboratory Test

Interlaboratory test with 7 Toxtyper systems organized by the

Institute of Forensic Medicine in Freiburg

LM BLM A

CONNECTED

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UltiMate 3000 RS Pump

0.5 354 bar

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B R U K E R

Quetiapin

Toxtyper

4 serum samples spiked with drugs

and drugs of abuse at different

concentration levels

Clinical Reserach labs

Research and Development labs

Forensic lab

ParticipantsSpiked CompoundsIKC IRM HUG 1 HUG 2 UK BDal 1 BDal 2

Methadone

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

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.

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

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

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

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

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

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

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

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)

Intens.

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

Library

spectrum

MS2 Spectra of Amitryptiline Instruments

MS/MS Reproducibility & Transferability

MS3 Reproducibility & Transferability

Bdal 1

Bdal 2

MS3 Spectra of Methadone Instruments

MSn Reproducibility at different

Concentration Levels

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.

Identification of Drugs from Whole Blood

after Protein Precipitation

3.5 4.0 4.5 5.0 5.5 Time [min]

Intens.

Typical limits of detection

in the low ng/ml range.

Compound concentration between 1 and 10 ng/mL.

(precipitation: sample + acetonitrile 1+2, no concentration)

Starting material 1 ml urine.

Oxycodone

Scopola

3.0 3.2 3.4 3.6 3.8 4.0 4.2 4.4 4.6 Time[min]

0.8 ng/ml

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

Drug Identification after Liquid/Liquid

Extraction (LLE)

Broad Toxtyper Screening Research Results

versus Targeted Morphine Detection in Urine

Quetia

-Acety

enzoyle

cgonin

ihydro

codein

iaprid

iazepam

ihydro

codein

Citalo

osalic

cgonin

enzoyle

cgonin

Quetia

iazepam

cgonin

osalic

Citalo

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

181.921+ 265.08

314.091+

381.091+ 476.28

594.01

529.401+7. +MS, 3.29-3.36min #1345-1369

265.00487.30

529.30N

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

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

7. Toxtyper Library_custom: Rocuronium, IT ESI +MS3(529.32->487.3) (P: 989, F: 990, R: 990, M: 1000)

Intens.

200 250 300 350 400 450 500 550 600 650 m/z

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

Methamphetamine

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+

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

Intens.

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

Detection of Synthetic Cannaboid Metabolites

Before and After Library Update

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.”

3-OH-Bromazepam

4-4-DTT

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

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-200_4-hydroxyindol

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-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

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

Intens.

100 150 200 250 300 350 400 m/z

Acquired on Toxtyper(amaZon speed)

Identified by Maurer librarywith high a score of 973

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/mLCompound

AM-1220 Y Y Y JWH-200 Y Y Y

AM-1220-

azepane

derivative

N Y N JWH-203 N N Y

AM-2201 Y Y Y JWH-250 N Y Y

AM-2232 N N Y

JWH-250 methyl-

piperidine-

derivative

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

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

Toxtyper: “Psychotropics”

New library containing more than

100 psychotropic drugs

ionBooster for enhanced sensitivity

37January 30, 2018

www.bruker.com

TOX’2016 Tudományos konferencia Hajdúszoboszló, 2016 ...€¦ · TOX’2016...

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