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Identification of molecular species of simple lipids by normal phase liquid chromatography-positive electrospray tandem mass spectrometry, and application of developed methods in comprehensive analysis of low erucic acid rapeseed oil lipids

2006Journal article Open access
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dc.contributor.authorKalo, P. J.
dc.contributor.authorOllilainen, V.
dc.contributor.authorRocha, J. M.
dc.contributor.authorMalcata, F. Xavier
dc.date.accessioned2010-10-11T22:32:28Z
dc.date.available2010-10-11T22:32:28Z
dc.date.issued2006
dc.description.abstractMono-, di- and triacylglycerol (MAG, DAG, TAG), sterol ester (SE), free sterol (S) and free fatty acid (FFA) standards were analyzed in the presence of ammonium ions and ammonia by flow injection MS2 and MS3, and by normal phase-liquid chromatography (NP-LC) MS2 positive electrospray ionization (ESI) mass spectrometry (MS). The MS data recorded for ammonium adducts ([M+NH4]+) of TAGs, DAGs, and MAGs were consistent with stepwise fragmentation mechanisms. In the first step, ammonium ion in [M+NH4]+ donates proton to acylglycerol and ammonia is released. In the second step, FFA is cleaved from protonated TAG, water from protonated 1,3-DAG and MAG, both FFA and water from protonated 1,2-DAG, hence leading to formation of [DAG]+ ion from TAG and 1,3-DAG, [DAG]+ and [MAG]+ ions from 1,2-DAG, and [MAG]+ ion from MAG. In the third step, [DAG]+ ion of TAG is fragmented to yield [Acyl]+, [Acyl + 74]+, [DAG−74]+ ions, [DAG] ion of 1,3-DAG to [Acyl]+ ions, and [MAG]+ ion of MAG to protonated FAs, which are decomposed to water and [Acyl]+ ions in the fourth step. A stepwise mechanism for fragmentation of FFA was also evident from MS2 and MS3 data. Molecular species of low erucic acid rapeseed oil simple lipids were identified from characteristic ions produced in the NP-LC–ESI-MS2 of [M+NH4]+ ions. The percentage composition of the molecular species of each lipid class was calculated from integrated extracted ion chromatograms of [(M+NH4)]+ ions of SE, TAG,MAG, and FFA, of the sum of [(M+NH4)]+ and [(M+NH4)−NH3 −H2O]+ ions of both regioisomers of DAGs, and of sterol fragment ions of S.por
dc.identifier.citationKALO, P. J...[et al.] - Identification of molecular species of simple lipids by normal phase liquid chromatography-positive electrospray tandem mass spectrometry, and application of developed methods in comprehensive analysis of low erucic acid rapeseed oil lipids. International Journal of Mass Spectrometry. ISSN 1387-3806. Vol. 254, n.º 1-2 (2006), p. 106–121por
dc.identifier.urihttp://hdl.handle.net/10400.14/2855
dc.language.isoengpor
dc.publisherElsevierpor
dc.relation.publisherversionhttp://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6VND-4KBDWT9-2&_user=2460358&_coverDate=07%2F15%2F2006&_rdoc=13&_fmt=high&_orig=browse&_origin=browse&_zone=rslt_list_item&_srch=doc-info%28%23toc%236176%232006%23997459998%23627217%23FLA%23display%23Volume%29&_cdi=6176&_sort=d&_docanchor=&_ct=15&_acct=C000057417&_version=1&_urlVersion=0&_userid=2460358&md5=170f45d3b42ee437a37aa6d9e04fa5dc&searchtype=apor
dc.subjectMono-por
dc.subjectDi- and Triacylglycerolpor
dc.subjectSterolpor
dc.subjectFree fatty acidpor
dc.subjectNormal phase liquid chromatographypor
dc.subjectPositive electrospray ionization tandem mass spectrometrypor
dc.subjectLow erucic acid rapeseed oilpor
dc.titleIdentification of molecular species of simple lipids by normal phase liquid chromatography-positive electrospray tandem mass spectrometry, and application of developed methods in comprehensive analysis of low erucic acid rapeseed oil lipidspor
dc.typejournal article
dspace.entity.typePublication
person.familyNameRocha
person.familyNameMalcata
person.givenNameJoão
person.givenNameFrancisco
person.identifier.ciencia-idC81D-AC3B-CB3B
person.identifier.ciencia-id1B13-38A5-35F5
person.identifier.orcid0000-0002-0936-2003
person.identifier.orcid0000-0003-3073-1659
person.identifier.ridC-5252-2019
person.identifier.scopus-author-id7202074289
person.identifier.scopus-author-id7102542478
rcaap.rightsopenAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublication005946ed-34e7-49fc-85e1-b04f9bdc52f9
relation.isAuthorOfPublicationa06c00da-0e2f-4434-8ede-4d7b22c0dfe9
relation.isAuthorOfPublication.latestForDiscoverya06c00da-0e2f-4434-8ede-4d7b22c0dfe9

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