title: Profiling of hydroxycinnamoylquinic acids in plant extracts using in-source CID fragmentation.
abstract: Hydroxycinnamoylquinic acids (HCQAs) are a major class of phenolic plant secondary metabolites, belonging to the chlorogenic acid family. Various health-beneficial properties of HCQAs have been shown, which has drawn interest for HCQA profiling in plants of human consumption. However, this task remains challenging, because several isomeric HCQAs can be present in the sample with identical molecular formulae and the limited availability of reference standards poses additional challenges to their identification. In the present work, a high performance liquid chromatography-electrospray ionization-quadrupole time-of-flight-mass spectrometry (HPLC-ESI-Q/TOF-MS) method accompanied with an effective data filtering protocol is presented, which is shown to be suitable for the identification of HCQAs in plant materials in a non-targeted manner. Both collision-induced dissociation (CID) fragmentation performed in a collision cell and in-source (CID) fragmentation were used to produce accurate mass fragments. It was shown that fragmentation characteristics required for identification of regio-isomers of HCQAs can be achieved with in-source CID fragmentation, enabling the use of a single-stage MS system with in-source fragmentation for convincing identification of HCQAs. Based on a thorough validation of identified HCQA compounds using coffee bean extracts as reference samples, comprehensive profiling of HCQAs in two apricot (Prunus armeniaca L.) genotypes ('Preventa' and 'Gönci magyarkajszi') was carried out for the first time and the following 10 HCQAs were shown to be present in apricot fruit: 3-caffeoylquinic acid (CQA), cis-3-CQA, 4-CQA, 5-CQA, cis-5-CQA, 3,5-diCQA, 3-p-coumaroylquinic acid (pCoQA), 4-pCoQA, 3-feruloylquinic acid (FQA) and cis-3-FQA. Copyright © 2016 John Wiley & Sons, Ltd.
  
  
  CONCLUSIONS
  An HPLC-ESI-Q/TOF-MS method suitable for the identification of hydroxycinnamoyilquinic acids (HCQAs) in plant material in a non-targeted manner was developed. Single-stage, high-resolution MS system with in-source fragmentation was shown to be suitable for convincing identification of HCQAs. Comprehensive profiling of HCQAs in two apricot (Prunus armeniaca L.) genotypes was carried out for the first time. Copyright © 2016 John Wiley & Sons, Ltd.
authors: Szent István University, Faculty of Food Science, Department of Applied Chemistry, 29-43 Villányi út, H-1118, Budapest, Hungary.
authors: Ádám
authors: Á
authors: Nagy
authors: Szent István University, Faculty of Food Science, Department of Applied Chemistry, 29-43 Villányi út, H-1118, Budapest, Hungary.
authors: László
authors: L
authors: Abrankó
mesh_terms: D002851:Chromatography, High Pressure Liquid; D040503:Coffea / Q000737:chemistry; D003373:Coumaric Acids / Q000737:chemistry*; D005638:Fruit / Q000737:chemistry; D013058:Mass Spectrometry / Q000379:methods*; D010936:Plant Extracts / Q000737:chemistry*; D000068219:Prunus armeniaca / Q000737:chemistry; D011801:Quinic Acid / Q000737:chemistry*; D012639:Seeds / Q000737:chemistry
chemical_list: D003373:Coumaric Acids; D010936:Plant Extracts; D011801:Quinic Acid
keywords: HPLC-ESI-Q-TOFMS; Prunus armeniaca L; apricot; chlorogenic acid; green coffee bean; hydroxycinnamoyilquinic acids; in-source fragmentation