Integration of non-targeted metabolomics and automated determination of elemental compositions for comprehensive alkaloid profiling in plants Author Vanderplanck, Maryse Analytical Chemistry, AgroBioChem Department, University of Liège - Gembloux Agro-Bio-Tech, Passage des Déportés 2, B- 5030 Gembloux, Belgium Author Glauser, Gaétan Neuchâtel Platform of Analytical Chemistry, University of Neuchâtel, Avenue de Bellevaux 51, CH- 2000 Neuchâtel, Switzerland gaetan.glauser@unine.ch text Phytochemistry 2018 2018-06-18 154 1 9 http://dx.doi.org/10.1016/j.phytochem.2018.06.011 journal article 285211 10.1016/j.phytochem.2018.06.011 028fd334-da25-496c-b981-81f072aedc64 1873-3700 10484067

Table 3 Alkaloid-like metabolites highlighted by means of PLS-DA (Fig. 3B) and representative of either A. lycoctonum or A. napellus were tentatively identified using the DNP database. Elemental compositions, mass-to-charge ratios (m/z) and retention times (Rt) are provided for the 10 markers.

LV 1 loading (VIP scores)	Aconitum species	Measured m/z	Rt (min)	MarkerLynx EC	Tentative assignment or number of isomers reported
0.0895 (1.67)	A. lycoctonum	669.3373	3.57	C36H48N2O10	Lycaconitine (reported in Aconitum lycoctonum)
0.0853 (1.59)	A. lycoctonum	697.3319	3.76	C37H48N2O11	Potanidine B (lycoctonine derivative reported in Delphinium genus)
0.0840 (1.57)	A. lycoctonum	400.2489	2.31	C24H33NO4	Alkaloid-1AL (6 isomers reported in Aconitum genus)
0.0823 (1.55)	A. lycoctonum	416.2442	2.35	C24H33NO5	Hetisane-type diterpenoid alkaloid (reported in Delphinium genus)
0.0800 (1.51)	A. lycoctonum	430.2597	2.85	C25H35NO5	Yuzurimine A or E (reported in Daphniphyllum genus)
−0.0984 (1.85)	A. napellus	464.2653	2.40	C25H37NO7	Anthriscifoldine A (reported in Delphinium genus)
−0.0976 (1.83)	A. napellus	450.2860	2.17	C25H39NO6	14- O -Acetylgenicunine B (reported in Aconitum variegatum)
−0.0976 (1.83)	A. napellus	480.2959	2.52	C26H41NO7	Bullatine C (reported in Aconitum napellus)
−0.0929 (1.73)	A. napellus	436.2703	1.72	C24H37NO6	Alkaloid-1AN (5 isomers reported in Aconitum genus)
−0.0924 (1.72)	A. napellus	358.2390	1.80	C22H31NO3	Napellonine (reported in Aconitum napellus)