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1
Welcome!
Mass Spectrometry meets ChemInformatics
Tobias Kind and Julie Leary&= #13;
UC Davis
= Course 3: Mass spectral and molecular
database search
Class website: CHE 241 - Spring 2008 - CRN 16583=
PPT is hyperlinked – please change to= Slide Show Mode
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2
Molecules and mass spectr= a = ;
Close relationship between molecular structure and mass spectra
Molecular structure is reflected in mass spectral features
(peaks, peak heights and peak combinations) <= /span>
Mass spectra reflect a state of gas phase ion physics and chemistry
(rearrangements, fragmentations, bond cleavages)
Electron impact (70 eV) mass spectra; Source: NIST05
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charset="us-ascii" Cheminformatics and mass spectrometry course
3
Molecules and mass spectr= a = ;
Similar structures may or may have not similar mass spectra
Electron impact (70 eV) mass spectra; Source: NIST05; Created using structure similarity search in NIST= MS Search program
Very h= igh structural similarity (NIST search)
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4
Molecules and mass spectr= a = ;
Similar mass spectra may or may have not similar structures
Electron impact (70 eV) mass spectra; Source: NIST05; Created using spectral similarity search in NIST = MS Search program
Very h= igh mass spectral similarity ~973 (out of 1000)
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Mass spectral databases I= = ;
Name <= /span>Spectra count Type
NIST05  200,000 electron impact spectra (EI 70 eV)
Palisade = 600K = 600,000 = electron impact spectra (EI 70 eV)
NIST MS/MS 5,200 MS/MS (ESI, +/-, 30-100V CID)
Important is data quality
Annotation with CAS and Structure and Formula = ;
Link to literature or publication useful
Currently no large ESI,APPI,APCI libraries availa= ble (free or commercial)
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Mass spectral databases I= I
Smaller specialized libraries
Pfleger Maurer Weber (Drugs) MS+RI, 70eV
MassFinder (Volatiles) MS+RI, 70eV
RIZA DB (Toxicants) MS+RI, 70eV
Golm DB (primary Metabolites) MS+RI, 70eV
Fiehnlib (primary Metabolites) MS+RI, 70eV
MassBank (Metabolites) ESI, MSn = , accurate masses
AAFS (Drugs, Forensic,Toxicology= ), MS+RI, 70eV
ChemicalSoft (Drugs), MS/MS, MSE&= #13;
_________________________________________________= ____________
In case of electron impact (EI) same GC-Column (DB-5, RTX-= 5, DB-1, OV-1)
and temperature program must be used for matching retention indices
In case of ESI, APPI spectra (LC-MS) same mass spectrometer design
and setup should be used (triple-quad, ion-trap, TOF, Q-TO= F), collision energy