What is the structure of b 2 ions generated from doubly protonated tryptic peptides?
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1 Supporting Information: What is the Structure of b 2 Ions Generated from Doubly Protonated Tryptic Peptides? Benjamin J. Bythell, a Árpád Somogyi b * and Béla Paizs a * a) Department of Molecular Biophysics, German Cancer Research Center (DKFZ), Im Neuenheimer Feld 580, D-69120 Heidelberg, Germany b) Department of Chemistry, University of Arizona, Tucson, AZ 85721U.S.A. Synopsis (25 words): H/D exchange and theoretical calculations elucidate the structure of peptide fragments from doubly protonated tryptic peptides. *To whom correspondence should be addressed ([email protected], [email protected] )
Transcript of What is the structure of b 2 ions generated from doubly protonated tryptic peptides?
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Supporting Information:
What is the Structure of b2 Ions Generated from
Doubly Protonated Tryptic Peptides?
Benjamin J. Bythell, a Árpád Somogyi b* and Béla Paizs a*
a) Department of Molecular Biophysics, German Cancer Research Center (DKFZ), Im
Neuenheimer Feld 580, D-69120 Heidelberg, Germany
b) Department of Chemistry, University of Arizona, Tucson, AZ 85721U.S.A.
Synopsis (25 words):
H/D exchange and theoretical calculations elucidate the structure of peptide fragments from
doubly protonated tryptic peptides.
*To whom correspondence should be addressed ([email protected], [email protected])
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Figure S1. (a) SORI-CID spectrum of doubly protonated YGGFLR. (b) SORI-HDX
spectrum of doubly protonated YGGFLR. Fragments were exposed to CD3OD for 30s at
3.2x10-7 torr pressure in the HDX experiment. Significant and characteristic D uptake is
explicitly denoted by Dn.
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Figure S2. The a2-b2 region of the product ion spectrum of doubly protonated YGGFLR
after (a) 0s, (b) 10s, (c) 30s, and (d) 60s HDX.
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Figure S3. (a) SORI-CID spectrum of doubly protonated YIYGSFK. (b) SORI-HDX
spectrum of doubly protonated YIYGSFK. Fragments were exposed to CD3OD for 30s at
3.2x10-7 torr pressure in the HDX experiment. Significant and characteristic D uptake is
explicitly denoted by Dn.
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Figure S4. The a2-b2 region of the product ion spectrum of doubly protonated YIYGSFK
after (a) 0s, (b) 10s, (c) 30s, and (d) 60s HDX.
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Figure S5. The oxazolone-forming b2-y3 TS.
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Figure S6. The cyclic_peptide b2-y3 TS.
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Figure S7. Summary of the b2-a2 potential energy surface for the YIox b2 ion. *Note that the
b2-a2 TS is an estimate based on extensive prior experience [33,34,35], not a calculated value.
