PMID- 15771545
OWN - NLM
STAT- MEDLINE
DCOM- 20050524
LR  - 20131121
IS  - 0002-7863 (Print)
IS  - 0002-7863 (Linking)
VI  - 127
IP  - 11
DP  - 2005 Mar 23
TI  - Infrared photodissociation spectroscopy of electrosprayed ions in a Fourier 
      transform mass spectrometer.
PG  - 4076-83
AB  - Previous gas-phase methods for infrared photodissociation spectroscopy (IRPD) 
      require sample volatility. Our method instead uses electrospray ionization to 
      introduce even large nonvolatile molecules into a Fourier transform mass 
      spectrometer, where extended (>15 s) ion storage makes possible high sensitivity 
      spectral measurements with an OPO laser over a range of 3050-3800 cm(-1). The 
      spectra of 22 gaseous proton-bound amino acid complexes are generally correlated 
      with the H-stretching frequencies established for O-H and N-H functional groups 
      in solution. For theoretical structure predictions of the Gly2H+ and N-acylated 
      Asp2H+ dimers, IRPD spectra clearly differentiate between the predicted lowest 
      energy conformers. In contrast to solution, in the gas phase the glycine 
      zwitterion is approximately 20 kcal/mol less stable than the neutral; however, 
      glycine is clearly zwitterionic in the gaseous GlyLysH+ dimer. The level of 
      theory is inadequate for the larger Lys2H+ dimer, as all low energy predicted 
      structures have free carboxyl O-H groups, in contrast to the IR spectrum. IRPD 
      appears to be a promising new technique for providing unique information on a 
      broad range of biomolecular and other gaseous ions, especially on noncovalent 
      bonding involving O-H and N-H groups.
FAU - Oh, Han-Bin
AU  - Oh HB
AD  - Department of Chemistry, Sogang University, Seoul 121-742, South Korea.
FAU - Lin, Cheng
AU  - Lin C
FAU - Hwang, Harold Y
AU  - Hwang HY
FAU - Zhai, Huili
AU  - Zhai H
FAU - Breuker, Kathrin
AU  - Breuker K
FAU - Zabrouskov, Vladimir
AU  - Zabrouskov V
FAU - Carpenter, Barry K
AU  - Carpenter BK
FAU - McLafferty, Fred W
AU  - McLafferty FW
LA  - eng
GR  - GM 16609/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, U.S. Gov't, P.H.S.
PL  - United States
TA  - J Am Chem Soc
JT  - Journal of the American Chemical Society
JID - 7503056
RN  - 0 (Dipeptides)
RN  - 30KYC7MIAI (Aspartic Acid)
RN  - 997-62-6 (glycyllysine)
RN  - TE7660XO1C (Glycine)
SB  - IM
MH  - Aspartic Acid/chemistry
MH  - Dipeptides/*chemistry
MH  - Fourier Analysis
MH  - Glycine/*chemistry
MH  - Models, Molecular
MH  - Spectrometry, Mass, Electrospray Ionization/*methods
MH  - Spectrophotometry, Infrared/*methods
EDAT- 2005/03/18 09:00
MHDA- 2005/05/25 09:00
CRDT- 2005/03/18 09:00
PHST- 2005/03/18 09:00 [pubmed]
PHST- 2005/05/25 09:00 [medline]
PHST- 2005/03/18 09:00 [entrez]
AID - 10.1021/ja040136n [doi]
PST - ppublish
SO  - J Am Chem Soc. 2005 Mar 23;127(11):4076-83. doi: 10.1021/ja040136n.