Mapping the complex metastable fragmentation pathways of excited 3-aminophenol                         +

Jana Bockova; André Rebelo; Michal Ryszka; Rahul Pandey; Tiago da Fonseca Cunha; Paulo Limão-Vieira; Nigel J. Mason; Jean Christophe Poully; Samuel Eden

doi:10.1016/j.ijms.2019.05.006

Mapping the complex metastable fragmentation pathways of excited 3-aminophenol ⁺

Jana Bockova, André Rebelo, Michal Ryszka, Rahul Pandey, Tiago da Fonseca Cunha, Paulo Limão-Vieira, Nigel J. Mason, Jean Christophe Poully, Samuel Eden

Research output: Contribution to journal › Article › peer-review

Abstract

This work applies the technique of mapping ion detection using a reflectron mass spectrometer against flight-time and reflection voltage to elucidate the complex metastable fragmentation pattern of the biomolecular ion 3-aminophenol ⁺ (3-AP ⁺ , C ₆ H ₇ NO ⁺ ). Multi-photon ionization experiments revealed the excited ion's fragmentation routes for the first time and comparisons with calculated flight-times enabled 18 different μs-timescale dissociations to be assigned. These included the rare observation of a double hydrogen loss channel from a fragment ion. DFT calculations provided further insights into the most prominent apparent fragmentation sequence: 3-AP ⁺ (m/z 109) → HCO + C ₅ H ₆ N ⁺ (m/z 80) → CNH + C ₄ H ₅ ⁺ (m/z 53) → C ₂ H ₂ + C ₂ H ₃ ⁺ (m/z 27).

Original language	English
Pages (from-to)	95-101
Number of pages	7
Journal	International Journal of Mass Spectrometry
Volume	442
DOIs	https://doi.org/10.1016/j.ijms.2019.05.006
Publication status	Published - Aug 2019

Keywords

3-Aminophenol
DFT calculations
Double hydrogen loss
Metastable fragmentation
Reflectron time-of-flight mass spectrometry
Sequential fragmentation

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10.1016/j.ijms.2019.05.006Licence: CC BY-NC-ND

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@article{17898bf448da402a8ea86395dccb8853,

title = "Mapping the complex metastable fragmentation pathways of excited 3-aminophenol +",

abstract = " This work applies the technique of mapping ion detection using a reflectron mass spectrometer against flight-time and reflection voltage to elucidate the complex metastable fragmentation pattern of the biomolecular ion 3-aminophenol + (3-AP + , C 6 H 7 NO + ). Multi-photon ionization experiments revealed the excited ion's fragmentation routes for the first time and comparisons with calculated flight-times enabled 18 different μs-timescale dissociations to be assigned. These included the rare observation of a double hydrogen loss channel from a fragment ion. DFT calculations provided further insights into the most prominent apparent fragmentation sequence: 3-AP + (m/z 109) → HCO + C 5 H 6 N + (m/z 80) → CNH + C 4 H 5 + (m/z 53) → C 2 H 2 + C 2 H 3 + (m/z 27). ",

keywords = "3-Aminophenol, DFT calculations, Double hydrogen loss, Metastable fragmentation, Reflectron time-of-flight mass spectrometry, Sequential fragmentation",

author = "Jana Bockova and Andr{\'e} Rebelo and Michal Ryszka and Rahul Pandey and {da Fonseca Cunha}, Tiago and Paulo Lim{\~a}o-Vieira and Mason, {Nigel J.} and Poully, {Jean Christophe} and Samuel Eden",

note = "info:eu-repo/grantAgreement/FCT/5876/147258/PT# SE acknowledges the support the British EPRC through a Life Sciences Interface Fellowship (EP/E039618/1), a Career Acceleration Fellowship (EP/J002577/1), and a Research Grant (EP/L002191/1). The European Commission is acknowledged for a Marie Curie Intra-European Reintegration Grant (MERG-CT-2007-207292). SE and J-CP are grateful to the CNRS for a PICS grant (07390) supporting the collaboration between CIMAP/GANIL and the OU. TdFC and AR acknowledge the Portuguese National Funding Agency FCT-MCTES through grants SFRH/BD/52538/2014 and PD/BD/114449/2016. This work was supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); UID/FIS/00068/2019 (CEFI-TEC). PLV also acknowledges the research grant PTDC/FIS-AQM/31281/2017.",

year = "2019",

month = aug,

doi = "10.1016/j.ijms.2019.05.006",

language = "English",

volume = "442",

pages = "95--101",

journal = "International Journal of Mass Spectrometry",

issn = "1387-3806",

publisher = "Elsevier Science B.V., Amsterdam.",

}

Mapping the complex metastable fragmentation pathways of excited 3-aminophenol ⁺. / Bockova, Jana; Rebelo, André; Ryszka, Michal; Pandey, Rahul; da Fonseca Cunha, Tiago ; Limão-Vieira, Paulo; Mason, Nigel J.; Poully, Jean Christophe; Eden, Samuel.

In: International Journal of Mass Spectrometry, Vol. 442, 08.2019, p. 95-101.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Mapping the complex metastable fragmentation pathways of excited 3-aminophenol +

AU - Bockova, Jana

AU - Rebelo, André

AU - Ryszka, Michal

AU - Pandey, Rahul

AU - da Fonseca Cunha, Tiago

AU - Limão-Vieira, Paulo

AU - Mason, Nigel J.

AU - Poully, Jean Christophe

AU - Eden, Samuel

N1 - info:eu-repo/grantAgreement/FCT/5876/147258/PT# SE acknowledges the support the British EPRC through a Life Sciences Interface Fellowship (EP/E039618/1), a Career Acceleration Fellowship (EP/J002577/1), and a Research Grant (EP/L002191/1). The European Commission is acknowledged for a Marie Curie Intra-European Reintegration Grant (MERG-CT-2007-207292). SE and J-CP are grateful to the CNRS for a PICS grant (07390) supporting the collaboration between CIMAP/GANIL and the OU. TdFC and AR acknowledge the Portuguese National Funding Agency FCT-MCTES through grants SFRH/BD/52538/2014 and PD/BD/114449/2016. This work was supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); UID/FIS/00068/2019 (CEFI-TEC). PLV also acknowledges the research grant PTDC/FIS-AQM/31281/2017.

PY - 2019/8

Y1 - 2019/8

N2 - This work applies the technique of mapping ion detection using a reflectron mass spectrometer against flight-time and reflection voltage to elucidate the complex metastable fragmentation pattern of the biomolecular ion 3-aminophenol + (3-AP + , C 6 H 7 NO + ). Multi-photon ionization experiments revealed the excited ion's fragmentation routes for the first time and comparisons with calculated flight-times enabled 18 different μs-timescale dissociations to be assigned. These included the rare observation of a double hydrogen loss channel from a fragment ion. DFT calculations provided further insights into the most prominent apparent fragmentation sequence: 3-AP + (m/z 109) → HCO + C 5 H 6 N + (m/z 80) → CNH + C 4 H 5 + (m/z 53) → C 2 H 2 + C 2 H 3 + (m/z 27).

AB - This work applies the technique of mapping ion detection using a reflectron mass spectrometer against flight-time and reflection voltage to elucidate the complex metastable fragmentation pattern of the biomolecular ion 3-aminophenol + (3-AP + , C 6 H 7 NO + ). Multi-photon ionization experiments revealed the excited ion's fragmentation routes for the first time and comparisons with calculated flight-times enabled 18 different μs-timescale dissociations to be assigned. These included the rare observation of a double hydrogen loss channel from a fragment ion. DFT calculations provided further insights into the most prominent apparent fragmentation sequence: 3-AP + (m/z 109) → HCO + C 5 H 6 N + (m/z 80) → CNH + C 4 H 5 + (m/z 53) → C 2 H 2 + C 2 H 3 + (m/z 27).

KW - 3-Aminophenol

KW - DFT calculations

KW - Double hydrogen loss

KW - Metastable fragmentation

KW - Reflectron time-of-flight mass spectrometry

KW - Sequential fragmentation

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U2 - 10.1016/j.ijms.2019.05.006

DO - 10.1016/j.ijms.2019.05.006

M3 - Article

AN - SCOPUS:85066015368

VL - 442

SP - 95

EP - 101

JO - International Journal of Mass Spectrometry

JF - International Journal of Mass Spectrometry

SN - 1387-3806

ER -

Mapping the complex metastable fragmentation pathways of excited 3-aminophenol ⁺

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Keywords

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