PMID- 30306235
OWN - NLM
STAT- MEDLINE
DCOM- 20190208
LR  - 20190215
IS  - 1618-2650 (Electronic)
IS  - 1618-2642 (Print)
IS  - 1618-2642 (Linking)
VI  - 410
IP  - 29
DP  - 2018 Nov
TI  - Identification of lignin oligomers in Kraft lignin using ultra-high-performance 
      liquid chromatography/high-resolution multiple-stage tandem mass spectrometry 
      (UHPLC/HRMS(n)).
PG  - 7803-7814
LID - 10.1007/s00216-018-1400-4 [doi]
AB  - Kraft lignin is the main source of technically produced lignin. For the 
      development of valuable products based on Kraft lignin, its molecular structure 
      is important. However, the chemical composition of Kraft lignin is still not well 
      known. So far, the analysis of Kraft lignin by mass spectrometry (MS) has been 
      mainly focused on monomeric compounds. Previous MS studies on lignin oligomers 
      (LOs) considered only synthesised LO standards and/or lignins produced by 
      processes other than the Kraft process. Furthermore, published MS methods suffer 
      from using high resolution only in the MS(1) stage in multiple-stage tandem MS 
      methods. A high resolution in all MS(n) stages would provide more detailed 
      information about LO fragmentation pathways. Since lignin samples are complex 
      mixtures of a large number of similar phenolic compounds, the selection of 
      tentative LOs in the MS data is challenging. In this study, we present a method 
      for non-targeted analysis of LOs in Kraft lignin using ultra-high-performance 
      liquid chromatography/high-resolution multiple-stage tandem mass spectrometry 
      (UHPLC/HRMS(n)). A pre-selection strategy for LOs has been established based on a 
      data-dependent neutral loss MS(3) method in combination with a principal 
      component analysis-quadratic discriminant analysis classification model 
      (PCA-QDA). The method was optimised using a design of experiments (DOE) approach. 
      The developed approach improved the pre-selection of tentative LOs in complex 
      mixtures. From 587 detected peaks, 36 peaks were identified as LOs. Graphical 
      abstract ᅟ.
FAU - Prothmann, Jens
AU  - Prothmann J
AD  - Department of Chemistry, Centre for Analysis and Synthesis, Lund University, P.O. 
      Box 124, 22100, Lund, Sweden.
FAU - Spegel, Peter
AU  - Spegel P
AD  - Department of Chemistry, Centre for Analysis and Synthesis, Lund University, P.O. 
      Box 124, 22100, Lund, Sweden.
FAU - Sandahl, Margareta
AU  - Sandahl M
AD  - Department of Chemistry, Centre for Analysis and Synthesis, Lund University, P.O. 
      Box 124, 22100, Lund, Sweden.
FAU - Turner, Charlotta
AU  - Turner C
AD  - Department of Chemistry, Centre for Analysis and Synthesis, Lund University, P.O. 
      Box 124, 22100, Lund, Sweden. charlotta.turner@chem.lu.se.
LA  - eng
GR  - RBP 14-0052/The Swedish Foundation for Strategic Research (SSF)/
PT  - Journal Article
DEP - 20181010
PL  - Germany
TA  - Anal Bioanal Chem
JT  - Analytical and bioanalytical chemistry
JID - 101134327
RN  - 8068-05-1 (Kraft lignin)
RN  - 9005-53-2 (Lignin)
SB  - IM
MH  - Chromatography, High Pressure Liquid
MH  - Lignin/*chemistry
MH  - Molecular Structure
MH  - Tandem Mass Spectrometry
PMC - PMC6244760
OTO - NOTNLM
OT  - Classification model
OT  - Design of experiment
OT  - Lignin
OT  - MS ionisation efficiency
OT  - Neutral loss scan
OT  - Phenolic compounds
COIS- The authors declare that they have no conflict of interest.
EDAT- 2018/10/12 06:00
MHDA- 2019/02/09 06:00
PMCR- 2018/10/10
CRDT- 2018/10/12 06:00
PHST- 2018/06/22 00:00 [received]
PHST- 2018/09/24 00:00 [accepted]
PHST- 2018/09/13 00:00 [revised]
PHST- 2018/10/12 06:00 [pubmed]
PHST- 2019/02/09 06:00 [medline]
PHST- 2018/10/12 06:00 [entrez]
PHST- 2018/10/10 00:00 [pmc-release]
AID - 10.1007/s00216-018-1400-4 [pii]
AID - 1400 [pii]
AID - 10.1007/s00216-018-1400-4 [doi]
PST - ppublish
SO  - Anal Bioanal Chem. 2018 Nov;410(29):7803-7814. doi: 10.1007/s00216-018-1400-4. 
      Epub 2018 Oct 10.