Mass Spectrometry Unknown Data Sets

This is a set of mass spectrometry data for the identification of unknown compounds. It was prepared for Chemistry 465, Advanced Spectroscopy, at Widener University by S.E. Van Bramer. Use of this data will require several helper applications. Experimental Details are given below.


Data

Group A Unknowns. Solve using mass spectrum.

Unknown # MS
Data
(*.jdx)
MS
Data
(table)
Comments
01 data data Solve from Mass Spectrum
02 data data Solve from Mass Spectrum
03 data data Solve from Mass Spectrum
06 data data Solve from Mass Spectrum
07 data data Solve from Mass Spectrum
21 data data Solve from Mass Spectrum
22 data data Solve from Mass Spectrum
24 data data Solve from Mass Spectrum
26 data data Solve from Mass Spectrum


Group B Unknowns. Solve using mass spectrum. Use elemental analysis to verify molecular ion.

Unknown # Elem
Comp
MS
Data
(*.jdx)
MS
Data
(table)
Comments
04 data data data Should be able to solve from Mass Spectrum
Use Elemental Analysis for Clue
05 data data data Will need Elemental Analysis and Mass Spectrum to solve.
08 data data data Solve from Mass Spectrum and Elemental Analysis
09 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular ion.
11 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular ion.
12 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular ion.
23 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular ion.
27 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular formula.
28 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular formula. Notice significant solvent impurity from methylene chloride.
32 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular formula.
33 data data data Solve from Mass Spectrum, may use elemental analysis to verify molecular formula.



Experimental Details

Elemental Composition

The elemental composition for each sample was calculated from the molecular formula of the sample.

Mass Spectrometry

Mass spectra were aquired on the Widener University Finnigan 4000 quadrupole mass spectrometer with 70 eV electron ionization. Samples were introduced through the GC, Injector 250 oC, Oven 200 oC, Transfer line 250 oC. Methylene Chloride was used to rinse the syringe between samples (methylene chloride signal is observed in some of the data).

Mass Spectra were saved as peak tables and formated as jcamp (*.jdx) files that may be viewed using a JCAMP viewer or using the CHIME plugin from MDLI.


This page is maintained by
Scott Van Bramer
Department of Chemistry
Widener University
Chester, PA 19013

Please send any comments, corrections, or suggestions to svanbram@science.widener.edu.

This page has been accessed 25466 times since 1/5 /96 .
Last Updated Tuesday, March 12, 2002 10:05:23 AM