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Mass Spectrometry Laboratory

Head of the laboratory:
Professor Witold Danikiewicz
e-mail: witold.danikiewicz@icho.edu.pl
phone +48 (22) 343 22 11

Powrót do góry strony Our offer

Mass Spectrometry Laboratory of the Institute of Organic Chemistry PAS for more than 20 years is delivering a high quality service in all branches of organic mass spectrometry. Cooperation with the synthetic organic chemistry research groups in our Institute, as well as large number of customers from other academic and industrial institutions resulted in thousands of samples per year our lab had to measure. The experience we gathered during this work allowed us to perform practically all types of MS analyses for organic compounds. Presently we have 7 spectrometers which offer the following ionization methods: EI, CI, ESI, APCI, APPI, MALDI, FD and FI. All measurements can be performed in low resolution and high resolution modes. We offer also GC-MS (together with identification of known compounds using NIST and Wiley databases) and HPLC-MS (also UPLC-MS) analyses. Our specialty are structural studies using MS/MS and MS3 fragmentation spectra, together with accurate mass measurements.

Within the frame of the Laboratory for the Analyses of Bioactive Compounds, in cooperation with other analytical labs of the Institute, we offer a broad range of analytical services like NMR, IR, UV-VIS, CD and VCD, X-Ray, elemental analysis and other). The results of analyses we can prepare in the electronic and/or printed form. We offer also full customer support concerning the selection of the best analytical methods for the given problem and interpretation of the results.

Powrót do góry strony Our spectrometers

Presently we have seven mass spectrometers in our laboratory:

AutoSpec Premier (Waters) coupled with HP 7890 (Agilent) gas chromatograph with advanced autosampler

AutoSpec Premier is a double-focusing magnetic sector instrument with EBE geometry.

Basic parameters of the AutoSpecspectrometer:
- mass range: 2 000 m/z at full acceleration voltage (8 kV),
- resolving power up to 80 000,
- EI and CI ion sources,
- collision chambers in the first and the third field free regions.

Solid and non-volatile liquid samples can be introduced via a heated direct insertion probe. Volatile samples can be introduced via CG or heated reference inlet chamber.
The entire system is controlled and data are processed using MassLynx software.
We are using AutoSpec Premier spectrometer for the following measurements:
- standard low resolution EI and CI mass spectra,
- accurate mass measurements with an average error below 2 ppm,
- MIKE, B/E, B2/E and CNL for metastable ions as well as in CID mode.

MaldiSYNAPT G2-S HDMS (Waters) coupled with ACQUITY UPLC I-Class System (Waters) ultra-performance liquid chromatography system.

Maldi SYNAPT G2-S HDMS spectrometer is the top model of the Waters QTOF-type machines. This is a hybrid QqTOF spectrometer with very sophisticated, three-part collision chamber. Central part of this chamber is used for the Ion Mobility Mass Spectrometry (IM-MS) technique.
This unique method is based on the measurement of the drift times of ions in the chamber filled with collision gas. Drift times are then converted into collisional crossection values which can be related to the shape of the molecule.
This makes possible distinguishing isomers and conformational studies in the gas phase. Time of flight mass analyzer makes possible accurate mass measurements for the ions and establishing their molecular formula with highcertainty.

Basic parameters of the SYNAPT spectrometer:
- ESI, APCI, APPI, MALDI, ASAP (AtmosphericSolids Analysis Probe)
- mass range: 40 – 8000 m/z
- resolvingpower: up to 40 000

SYNAPT mass spectrometer can be coupled with UPLC Acquity (Waters) ultra-performance liquid chromatograph. SYNAPT is used for accurate mass measurements of pure samples and the samples separated by UPLC (accuracy better than 2 ppm) and for structural studies using collisional induced dissociation (CID) and ion mobility methods.

GCT Premier (Waters) + Agilent 6890N gas chromatograph

GCT Premiermass spectrometer is based on the time of flight (TOF) mass analyzer so it offers high resolution measurements. This instrument is equipped with four exchangeable ion sources: EI (Electron Ionization), CI (Chemical Ionization), FD (Field Desorption) and FI (Field Ionization – only in connection with gas chromatograph). Samples can be introduced via Agilent 6890N gas chromatograph (EI, CI and FI modes) or via FD probe.

Basic parameters of the GCT Premier are:
- mass range: 4000 m/z
- resolving power: >7000

GCT Premier is used mainly for high and low resolution FD spectra measurements and for GC-MS analyses when accurate mass measurements are required.

4000 Q-TRAP (Applied Biosystems, presently AB SCIEX) + Prominence (Shimadzu) liquid chromatograph

Mass spectra on the 4000 Q-TRAP mass spectrometer can be recorded using three ionization methods: ESI (Electrospray Ionization), APCI (Atmospheric Pressure Chemical Ionization) and APPI (Atmospheric Pressure Photoionization, Photospray). 4000 Q-TRAP is a triple quadrupole-type instrument with a linear ion trap in place of the third quadrupole. This configuration makes possible all kinds of measurements which can be done using ‘classical’ triple quad with addition of some special experiments like MS3 double-stage fragmentation and measurements in enhanced resolution or sensitivity modes. This machine works perfectly with HPLC chromatograph making possible analyses of very complex mixtures. In our lab 4000 Q-TRAP is coupled with Shimadzu Prominence (LC-20) HPLC system. We offer a broad range of chromatographic columns. We can help also in designing optimal conditions (column, eluent) HPLC analysis conditions.

Basic parameters of 4000 Q-TRAP mass spectrometer:
- mass range: 5 – 2800 m/z
- scanning rates up to 4000 Da/s
- resolving power> 3000

4000 Q-TRAP mass spectrometer is used mainly for HPLC-MS analyses, standard low resolution spectra measurements in ESI, APCI and APPI modes and for analyses within the frame of the Laboratory for the Analyses of Bioactive Compounds.

API 365 and API 3000 (Applied Biosystems, presently AB SCIEX)

API365 and API 3000 are ‘classical’ triple-quadrupole mass spectrometers equipped with ESI (Electrospray Ionization) and APCI (Atmospheric Pressure Chemical Ionization) ion sources. They can be used for measurement of the standard low resolution spectra, a s well as for MS/MS experiments. API 3000 spectrometer can be coupled with HP 1100 (Agilent) HPLC system.

Both spectrometers are used mainly for recording low resolution spectra in ESI and APCI modes. Additionally, API 365 spectrometer is used for research work, e.g. studies of the gas-phase reactions of carbanions with neutral electrophiles.
The mass range of both systems is 3000 m/z with unit resolution.

Agilent 7890A & 5975CGC/MS system

The system consists of the Agilent 7890A gas chromatograph coupled with Agilent 5975C single quadrupole mass spectrometer with EI and CI ion sources. Gas chromatograph is equipped with an autosampler for 100 vials. Additionaly, samples can be introduced through the Headspace autosapmpler. Recorded spectra can be compared with NIST 08 mass spectral library. This system is used for routine GC/MS analyses. Basic parameters: - mass range: up to 1050 m/z - max. oven temperature: 450 C

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