Development of a Novel Mass Spectrometric ... - Jacobs University

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List of Figures Figure 3-11 APCI spectrum of the eight Chiron hydrocarbon mixture (for structures see figure 3- 10) .....................................................................................................................................46 Figure 3-12 APCI mass spectrum of n-decyl benzene, phytane and 5-α-cholestane ....................48 Figure 3-13 APCI of high mass n-alkanes..................................................................................48 Figure 3-14 Total APCI mass spectrumin of the mixture of seventeen compounds (see table 3.2) ..........................................................................................................................................48 Figure 3-15 Suggested graphical scheme for ionisation mechanism of hydrocarbon upon APCI .50 Figure 3-16 APCI mass spectrum after the addition of D 2 O to C40 ...........................................52 Figure 3-17 APCI mass spectrum of deuterated tetracosane (D-C24) .........................................52 Figure 3-18 APCI-MS 2 spectrum of C32 showing (M-3) + fragment at m/z 447.4 from precursor ion at m/z 465.8 corresponding to (M-3) + H 2 O .....................................................................53 Figure 3-19 APCI-MS 2 spectrum of C29 showing (M-1) + fragment at m/z 407.3 from precursor ion at m/z 425.1 corresponding to (M-1) + H 2 O .....................................................................53 Figure 3-20 APCI (+) mass spectrum of waste sample extracted using n-heptane/Acetone ..........54 Figure 3-21 APCI mass spectrum of waste sample extracted using n-heptane only .....................55 Figure 3-22 Mass spectra of the waste sample purified by using 2 gs (a), 4 gs (b) and 6 gs (c) of florisil during purification. ..................................................................................................56 Figure 3-23 Enlarged section of (+) MS showing bimodal distribution of odd and even mass ions ..........................................................................................................................................57 Figure 3-24 APCI/APPI standard recommended calibrant for APCI source ...............................58 Figure 3-25 APCI mass spectra in positive ion mode of C7-C40 calibrant ................................59 Figure 3-26 (-) APCI mass spectrum showing identified PCBs in waste sample .........................64 Figure 3-27 (-) APCI mass spectrum of PCBs Congener Mix ....................................................64 Figure 3-28 (-) APCI mass spectrum of decachlorobiphenyl standard (C 12 OCl 9 ) with simulated isotope pattern as suggested by Bruker Software .................................................................64 Figure 3-29 APCI-ion trap mass spectrum of waste sample......................................................66 Figure 3-30 Low mass distribution in APCI-iontrap mass spectrum for waste sample ..............66 Figure 3-31 APCI-MS 2 of tetracosane with precursor ion at m/z 337 corresponding to (M-1) + ....66 Figure 3-32 APCI-MS 2 of pentacosane with precursor ion at m/z 351corresponding to (M-1) + ....67 Figure 3-33 APCI-MS 2 of nonacosane with precursor ion at m/z 407 corresponding to (M-1) + ....67 Figure 3-34 APCI-MS 2 of dotriacontane with precursor ion at m/z 449 corresponding to (M-1) + ..........................................................................................................................................67 Figure 3-35 APCI-MS 2 of molecular ion of tetracontane (C40) at m/z 562 .................................68 Figure 3-36 APCI-MS 2 of molecular ion of nonatriacontane (C39) at m/z 548 .............................68 Figure 3-37 APCI-MS 2 of molecular ion of octatriacontane (C38) at m/z 534 ............................68 Figure 3-38 APCI-MS 2 spectra of m/z 561, 547, 519 and 505 corresponding to (M-1) + ions of C40, C39, C37 and C36 respectively within a waste extract ................................................69
List of Figures Figure 3-39 MS 2 fragmentation spectra for nonacosane C 29 H + 59 within standard n-alkane mixture (a) and within waste sample (b) ..........................................................................................71 Figure 3-40 APCI-MS 2 spectrum of squalene of m/z 411 ...........................................................72 Figure 3-41 APCI-MS 2 spectra of four selected ions within the waste sample of m/z 409,411,413 and 415 ..............................................................................................................................72 Figure 3-42 Fragmentation spectrum of 5-α-cholestane at m/z 371 C 27 H + 47 within standard 5-αcholestane sample...............................................................................................................74 Figure 3-43 Fragmentation spectra for C 27 H + 47 ion at m/z 371 within waste sample ....................74 Figure 3-44 APCI mass spectrum in positive ion mode of waste sample deriva- tised with Agtriflate ............................................................................................................................76 Figure 3-45 APCI-MS 2 of a silver adducted complex at m/z 328 ion ..........................................77 Figure 3-46 Fragmentation of selected PCBs at m/z 306, 340 and 374 from the PCBs Congener Mix ....................................................................................................................................78 Figure 3-47 Fragmentation of selected PCBs at m/z 306, 340 and 374 from the waste sample ....78 Figure 3-48 Fragmentation of high mass chlorinated components within the waste extract .........79 Figure 3-49 Positive APCI mass spectrum of waste sample before oxidation ..............................80 Figure 3-50 Positive APCI mass spectrum of waste sample after oxidation ................................80 Figure 3-51 Positive ESI mass spectrum of complex waste mixture after oxidation ...................82 Figure 3-52 Negative ESI mass spectrum of complex waste mixture after oxidation ..................82 Figure 3-53 Negative ESI mass spectrum of model mixture of hydrocarbon after oxidation .......83 Figure 3-54 APCI mass spectrum of spiked waste mixture with high mass n-alkanes .................84 Figure 3-55 APCI mass spectrum of deuterated dotriacontane C 32 D 66 .......................................85 Figure 3-56 A plot between Concentration vs Intensity for C20 .................................................85 Figure 3-57 A plot between Concentration vs Intensity for C29 .................................................86 Figure 3-58 A plot between Concentration vs Intensity for C38 .................................................86 Figure 3-59 A plot between Concentration vs Intensity for C40 .................................................87 Figure 3-60 Positive APCI mass spectrum of Lebanese waste sample 1 .....................................90 Figure 3-61 Negative polarity APCI of Lebanese waste sample 1 ..............................................90 Figure 3-62 Positive APCI mass spectrum of Lebanese waste sample 2 .....................................91 Figure 3-63 Negative polarity APCI mass spectrum of Lebanese waste sample 2 .......................91 Figure 3-64 APCI mass spectrum of S1 .....................................................................................94 Figure 3-65 APCI mass spectrum of S2 .....................................................................................94 Figure 3-66 APCI mass spectrum of S3 .....................................................................................94 Figure 3-67 APCI mass spectrum of S4 .....................................................................................95 Figure 3-68 APCI mass spectrum of S6 .....................................................................................95 Figure 3-69 APCI mass spectrum of S7 .....................................................................................95 Figure 3-70 APCI mass spectrum of S9 (contaminated through usage oil) .................................96
Page 1 and 2: Development of a Novel Mass Spectro
Page 3 and 4: Declaration of Authorship I ,Nadim
Page 5 and 6: This work has been carried out unde
Page 7 and 8: Contents Contents Declaration of Au
Page 9: List of Figures List of Figures Fig
Page 13 and 14: List of Tables List of Tables Table
Page 15 and 16: Abbreviations Abbreviations APCI AP
Page 17 and 18: Abbreviations UV VGOs VOCs VRs ultr
Page 19 and 20: Introduction Analytical chemistry h
Page 21 and 22: Introduction 1.2 Presence and Fate
Page 23 and 24: Introduction aliphatic hydrocarbons
Page 25 and 26: Introduction Figure 1-1 Examples of
Page 27 and 28: Introduction Figure 1-2 Range of io
Page 29 and 30: Introduction fractions. 42 Another
Page 31 and 32: Introduction 1.3.5 APLI Other crude
Page 33 and 34: Introduction products). Other molec
Page 35 and 36: Introduction Other studies performe
Page 37 and 38: Introduction APLI-FT ICR-MS Crude o
Page 39 and 40: Introduction spectrometry in as muc
Page 41 and 42: Introduction catalytic processing t
Page 43 and 44: Introduction Figure 1-6 Kendrick ma
Page 45 and 46: Introduction including determinatio
Page 47 and 48: Introduction 1.5 Scope and Signific
Page 49 and 50: Experimental e) Other model mixture
Page 51 and 52: Experimental 2.2.2 Preparation of O
Page 53 and 54: Experimental 2.4 Graphical Presenta
Page 55 and 56: Results and Discussion experiment.
Page 57 and 58: Results and Discussion Intens. [%]
Page 59 and 60: Results and Discussion common featu
Page 61 and 62:
Results and Discussion 3.2 APCI-TOF
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Results and Discussion These compou
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Results and Discussion Intens. [%]
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Results and Discussion Ions were pr
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Page 71 and 72:
Results and Discussion procedure ba
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Results and Discussion to produce m
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Results and Discussion 519.5863 519
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Results and Discussion Higher mass
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Results and Discussion isolated fro
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Results and Discussion 3.4.5 Tandem
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Results and Discussion injected int
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Results and Discussion 3.4.8 Quanti
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Results and Discussion Int. x 10000
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Results and Discussion Table 3.6 Qu
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Results and Discussion assessment o
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Results and Discussion hydrocarbons
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Results and Discussion of n-alkanes
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Results and Discussion flow (in I2)
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Results and Discussion Other intere
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Results and Discussion Figure 3-80
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Results and Discussion KMD 2.4 2.2
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Results and Discussion KMD 1.1 1 Le
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Results and Discussion 3.6.4 Asphal
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Conclusions In conclusion we could
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References References 1. Fay, R. M.
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References 23. Colavecchia, M. V.,
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References 47. Dzidic, I., Petersen
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References Hydroconversion Processe
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References 91. Golovlev, V. V., All
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Appendix Light shredder waste Meas.
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419.4592 C 30 H 59 419.4611 4.6 421
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Liqui Moly car motor oil Meas. m/z
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345.3511 C 25 H 45 345.3516 1.5 349
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