Analysis of volatile flavour compounds by Proton Transfer Reaction-Mass Spectrometry: Fragmentation patterns and discrimination between isobaric and isomeric compounds

Katja Buhr; Saskia Van Ruth; Conor Delahunty

doi:10.1016/S1387-3806(02)00896-5

Analysis of volatile flavour compounds by Proton Transfer Reaction-Mass Spectrometry: Fragmentation patterns and discrimination between isobaric and isomeric compounds

Katja Buhr
, Saskia Van Ruth
, Conor Delahunty

School of Food and Nutritional Sciences

University College Cork

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

Abstract

The behaviour of 53 flavour compounds in Proton Transfer Reaction-Mass Spectrometry (PTR-MS) was investigated. Obtained spectra showed general rules on fragmentation patterns of alcohols, aldehydes, ketones and esters. Alcohols and aldehydes split off water while ketones hardly show any fragmentation. The mass fragments at m/z = 55 and 69 are potential markers for the presence of aldehydes and mono-unsaturated alcohols. Esters hydrolyse dependent on the ratio of the carbon chain length of their alcoholic part vs. their acidic part. Although fragmentation of individual compounds generally complicates the headspace spectra of complex mixtures, it can provide relevant information on discrimination of isobaric and isomeric compounds.

Original language	English
Pages (from-to)	1-7
Number of pages	7
Journal	International Journal of Mass Spectrometry
Volume	221
Issue number	1
DOIs	https://doi.org/10.1016/S1387-3806(02)00896-5
Publication status	Published - 1 Nov 2002

Keywords

Flavour
Fragmentation
Isobaric compounds
Isomeric compounds
PTR-MS

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10.1016/S1387-3806(02)00896-5

Cite this

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title = "Analysis of volatile flavour compounds by Proton Transfer Reaction-Mass Spectrometry: Fragmentation patterns and discrimination between isobaric and isomeric compounds",

abstract = "The behaviour of 53 flavour compounds in Proton Transfer Reaction-Mass Spectrometry (PTR-MS) was investigated. Obtained spectra showed general rules on fragmentation patterns of alcohols, aldehydes, ketones and esters. Alcohols and aldehydes split off water while ketones hardly show any fragmentation. The mass fragments at m/z = 55 and 69 are potential markers for the presence of aldehydes and mono-unsaturated alcohols. Esters hydrolyse dependent on the ratio of the carbon chain length of their alcoholic part vs. their acidic part. Although fragmentation of individual compounds generally complicates the headspace spectra of complex mixtures, it can provide relevant information on discrimination of isobaric and isomeric compounds.",

keywords = "Flavour, Fragmentation, Isobaric compounds, Isomeric compounds, PTR-MS",

author = "Katja Buhr and \{Van Ruth\}, Saskia and Conor Delahunty",

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Analysis of volatile flavour compounds by Proton Transfer Reaction-Mass Spectrometry: Fragmentation patterns and discrimination between isobaric and isomeric compounds. / Buhr, Katja; Van Ruth, Saskia; Delahunty, Conor.
In: International Journal of Mass Spectrometry, Vol. 221, No. 1, 01.11.2002, p. 1-7.

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

TY - JOUR

T1 - Analysis of volatile flavour compounds by Proton Transfer Reaction-Mass Spectrometry

T2 - Fragmentation patterns and discrimination between isobaric and isomeric compounds

AU - Buhr, Katja

AU - Van Ruth, Saskia

AU - Delahunty, Conor

PY - 2002/11/1

Y1 - 2002/11/1

N2 - The behaviour of 53 flavour compounds in Proton Transfer Reaction-Mass Spectrometry (PTR-MS) was investigated. Obtained spectra showed general rules on fragmentation patterns of alcohols, aldehydes, ketones and esters. Alcohols and aldehydes split off water while ketones hardly show any fragmentation. The mass fragments at m/z = 55 and 69 are potential markers for the presence of aldehydes and mono-unsaturated alcohols. Esters hydrolyse dependent on the ratio of the carbon chain length of their alcoholic part vs. their acidic part. Although fragmentation of individual compounds generally complicates the headspace spectra of complex mixtures, it can provide relevant information on discrimination of isobaric and isomeric compounds.

AB - The behaviour of 53 flavour compounds in Proton Transfer Reaction-Mass Spectrometry (PTR-MS) was investigated. Obtained spectra showed general rules on fragmentation patterns of alcohols, aldehydes, ketones and esters. Alcohols and aldehydes split off water while ketones hardly show any fragmentation. The mass fragments at m/z = 55 and 69 are potential markers for the presence of aldehydes and mono-unsaturated alcohols. Esters hydrolyse dependent on the ratio of the carbon chain length of their alcoholic part vs. their acidic part. Although fragmentation of individual compounds generally complicates the headspace spectra of complex mixtures, it can provide relevant information on discrimination of isobaric and isomeric compounds.

KW - Flavour

KW - Fragmentation

KW - Isobaric compounds

KW - Isomeric compounds

KW - PTR-MS

UR - https://www.scopus.com/pages/publications/0036829720

U2 - 10.1016/S1387-3806(02)00896-5

DO - 10.1016/S1387-3806(02)00896-5

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AN - SCOPUS:0036829720

SN - 1387-3806

VL - 221

SP - 1

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JO - International Journal of Mass Spectrometry

JF - International Journal of Mass Spectrometry

IS - 1

ER -

Analysis of volatile flavour compounds by Proton Transfer Reaction-Mass Spectrometry: Fragmentation patterns and discrimination between isobaric and isomeric compounds

Abstract

Keywords

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