Electrospray Ionization Mass Spectrometric Analysis of Highly Reactive Glycosyl Halides
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1 , ; doi:1.339/molecules Communication OPEN ACCESS molecules ISSN Electrospray Ionization Mass Spectrometric Analysis of Highly Reactive Glycosyl Halides Attila Bokros 1, Annamária Bánfi 1, Zoltán Kupihár 1, *, Zoltán Kele 1, Tünde Zita Illyés 2, János Szolomájer 1 and Lajos Kovács 1, * 1 2 Department of Medicinal Chemistry, Faculty of Medicine, University of Szeged, Dóm tér 8, H-672 Szeged, Hungary; s: bokros.attila@med.u-szeged.hu (A.B.); banfi.annamaria@med.u-szeged.hu (A.B.); kele.zoltan@med.u-szeged.hu (Z.K.); szolomajer.janos@med.u-szeged.hu (J.S.) Department of Organic Chemistry, Faculty of Science and Technology, University of Debrecen, Egyetem tér 1, H-41 Debrecen, Hungary; illyes.tunde@science.unideb.hu * Authors to whom correspondence should be addressed; s: kupihar.zoltan@med.u-szeged.hu (Z.K.); kovacs.lajos@med.u-szeged.hu (L.K.); Tel.: ; Fax: Received: 18 May 212; in revised form: 21 June 212 / Accepted: 25 June 212 / Published: 1 July 212 Supplementary Information Unidentified peaks designated by asterisks * and ** have been used as a kind of internal standards to compare the signal intensities of lithium, sodium, potassium and ammonium adduct ions; Identified peaks have labelled in red; The desired molecular ion adducts [M+cation] + are shown in blue circles.
2 S2 Spectrum 1. Analyte 2 in acetonitrile without any adduct forming agent. CH 3 O O Chemical Formu la: C 14 H 19 BrO 9 Exact Mass: ( 79 Br) O 1267 _1_ 21 (.388) Cm (18:25) TOF MS ES O Br * H 3 C O O O O CH 3 CH 3 O [M+CF 3 COOLi+Li] [M +Li]
3 S3 Spectrum 2. Analyte 2 in acetonitrile with 2 formic acid. 1267_1_ 28 (.517) Cm (23:36) * TOF MS ES+ 2.5e ** [M+Na]
4 S4 Spectrum 3. Analyte 2 in acetonitrile with LiCl. LiCl 1267_1_1 24 (.443) Cm (23:29) [M+CF 3 COOLi+Li] TOF MS ES+ 3.5e [M+Li] *
5 S5 Spectrum 4. Analyte 2 in acetonitrile with NaCl. NaCl 1267_1_2 25 (.461) Cm (24:29) * TOF MS ES+ 1.74e3 ** [M+Na] + [M+CF 3 COOLi+Li] [M+Li] [M+CF 3 COOLi+Na]
6 S6 Spectrum 5. Analyte 2 in acetonitrile with KCl. KCl 1267_1_3 28 (.517) Cm (27:35) * TOF MS ES+ 2.27e3 ** [M+Na] [M+K] + [M+CF 3 COOLi+Li] + [M+CF 3 COOLi+Na]
7 S7 Spectrum 6. Analyte 2 in acetonitrile with LiNO 3. gli br + LiNO3 poz 12611_5 26 (.48) Cm (23:39) TOF MS ES e3 [M+Li] + [M+LiNO 3 +Li] [M+CF 3 COOLi+Li] *
8 S8 Spectrum 7. Analyte 2 in acetonitrile with NaNO 3. NaNO3 1267_2_2 25 (.461) Cm (25:32) ** TOF MS ES+ 3.41e3 * [M+Na]
9 S9 Spectrum 8. Analyte 2 in acetonitrile with KNO 3. KNO3 1267_2_3 23 (.424) Cm (22:31) TOF MS ES+ 3.e3 * ** [M+K] [M+Na]
10 S1 Spectrum 9. Analyte 2 in acetonitrile with LiClO 4. [M+Li] + gli br + LiClO4 poz 12611_6 27 (.498) Cm (23:33) TOF MS ES e3 [M+LiClO 4 +Li] *
11 S11 Spectrum 1. Analyte 2 in acetonitrile with NaClO 4. NaClO4 1267_3_2 25 (.463) Cm (24:4) [M+Na] TOF MS ES+ 2.38e3 ** [M+NaClO 4 +Na] *
12 S12 Spectrum 11. Analyte 2 in acetonitrile with KClO 4. KClO4 1267_3_3 26 (.48) Cm (26:35) ** TOF MS ES+ 4.69e3 [M+K] [M+Na] *
13 S13 Spectrum 12. Analyte 2 in acetonitrile with NH 4 Cl. NH4Cl 1267_1_4 26 (.48) Cm (25:34) ** TOF MS ES+ 4.13e3 [M+Na] * [M+NH 4 ] [M+K]
14 S14 Spectrum 13. Analyte 2 in acetonitrile with NH 4 NO 3. NH4NO3 1267_2_4 25 (.461) Cm (24:34) ** TOF MS ES+ 2.73e3 * [M+Na] [M+NH 4 ] + [M+K]
15 S15 Spectrum 14. Analyte 2 in acetonitrile with NH 4 OOCCH 3. NH4oac 1267_4_5 25 (.461) Cm (24:33) * ** TOF MS ES+ 2.8e [M+Na] [M+NH 4 ]
16 S16 Spectrum 15. Analyte 2 in acetonitrile with NH 4 OOCH. NH4form 1267_4_6 3 (.556) Cm (28:39) * TOF MS ES+ 3.e3 ** [M+NH 4 ] [M+Na]
17 S17 Spectrum 16. Analyte 2 in acetonitrile with NH 4 HCO 3. NH4HCO3 1267_4_7 22 (.46) Cm (22:32) * ** TOF MS ES+ 2.91e [M+NH 4 ] [M+Na]
18 S18 Spectrum 17. Analyte 2 in acetonitrile with LiBr. [M+Li] + gli br + LiBr poz 12611_4 35 (.646) Cm (32:44) TOF MS ES e3 [M+LiBr+Li]
19 S19 Spectrum 18. Analyte 2 in acetonitrile with LiI. [M+Li] + gli br + LiI poz 12611_3 36 (.664) Cm (34:44) TOF MS ES e3 [M+LiI+Li]
20 S2 Spectrum 19. Analyte 2 in acetonitrile with LiF (negative ion mode) _BRGLI_NAF_NEG 29 (.535) Cm (24:36) 113. [CF 3 TOF MS ES- 55 [Br] [2CF 3 COOLi+CF [CF 3 COOLi+CF [3CF 3 COOLi+CF
21 S21 Spectrum 2. Analyte 2 in acetonitrile with LiCl (negative ion mode) _qp_brgli_neg 18 (.442) Cm (17:24) [2CF 3 COOLi+CF : TOF MS ES- 44 [3CF 3 COOLi+CF 3 [3CF 3 COOLi+Cl] [4CF 3 COOLi+CF [CF 3 COOLi+CF 3 [5CF 3 COOLi+CF [CF [4CF 3 COOLi+Cl]
22 S22 Spectrum 21. Analyte 2 in acetonitrile with LiBr (negative ion mode). [4LiBr+Br] - gli br + LiBr neg 12611_1 28 (.517) Cm (22:46) TOF MS ES e3 [LiBr+Br] [CF 3 COOLi+3LiBr+Br] - [CF 3 COOLi+2LiBr+Br] [5LiBr+Br] - [2CF 3 COOLi+CF [CF 3 COOLi+CF [2LiBr+Br] [3LiBr+Br] [CF 3 COOLi+Br] - [CF 3 COOLi+LiBr+Br] [Br]
23 S23 Spectrum 22. Analyte 2 in acetonitrile with LiBr (negative ion mode). gli br + LiI neg 12611_2 4 (.738) Cm (38:52) [4LiI+I] - TOF MS ES e4 [2LiI+I] [CF 3 COOLi+LiI+I] [3LiI+I] [CF 3 COOLi+2LiI+I] [CF 3 COOLi+3LiI+I] [3LiI+NaI+I] - [5LiI+I] [2CF 3 COOLi+LiI+I] [CF 3 COOLi+4LiI+I] - [2CF 3 COOLi+2LiI+I] [3CF 3 COOLi+I] - [2CF 3 COOLi+3LiI+I]
24 S24 Spectrum 23. Analyte 2 in acetonitrile with NH 4 OOCCH 3 (negative ion mode) _BRGLI_NH4OAC_NEG 19 (2.1) Cm (16:117) [Br] - TOF MS ES- 1.15e3 [2CF 3 COOLi+CF [CF [CF 3 COOLi+CF [3CF 3 COOLi+CF
25 S25 Spectrum 24. Accurate mass analysis of analyte 1 in acetonitrile with LiCl. LiCl MeCN 12612_qp_clgli_poshrms 134 (3.292) AM (Cen,4, 8., Ht,86.,785.84,.7,LS 5); Sm (SG, 3x5.); Sb (15,1. ); Cm (133:138) [M( 35 Cl)+Li] + 1: TOF MS ES+ 1.64e
26 S26 Table 25. Report of accurate mass analysis of analyte 1 in acetonitrile with LiCl. Elemental Composition Report Single Mass Analysis Tolerance = 1. PPM / DBE: min = -1.5, max = 5. Element prediction: Off Number of isotope peaks used for i-fit = 3 Monoisotopic Mass, Even Electron Ions 65 formula(e) evaluated with 1 results within limits (all results (up to ) for each mass) Elements Used: C: -5 H: - 7Li: 1-1 O: -2 35Cl: 1-1 Minimum: -1.5 Maximum: Mass (Norm) Calc. Mass Formula mda PPM DBE i-fit i-fit C21 H21 7Li O5 35Cl
27 S27 Spectrum 26. CID spectrum of peaks 537/539 of analyte 2 in acetonitrile-licl at low collision energy. pljusz 12615_GLIBR_LICL_ (.627) Cm (32:34) [M+CF 3 COOLi+Li] + TOF MSMS 537.2ES [M+Li]
28 S28 Spectrum 27. CID spectrum of peaks 417/419 and 537/539 of analyte 2 in acetonitrile-licl at high collision energy. pljusz 12615_GLIBR_LICL_ (.424) Cm (21:27) [M-HBr+Li] + TOF MSMS 417.2ES+ 3.32e [M+Li] _GLIBR_LICL_ (.775) Cm (38:5) [M-HBr+Li] + TOF MSMS 537.2ES+ 2.44e3 [M+Li] [M+CF 3 COOLi+Li]
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