MarVis-Filter: Ranking, Filtering, Adduct and Isotope Correction of Mass Spectrometry Data

Table 4

Identified metabolites in the combined and filtered data set. The retention time is measured in minutes and the exact compound mass is stated in Dalton. The columns “Negative” and “Positive” contain the number of associated marker candidates/ions obtained in the negative or positive ionization mode. The column “Ions” contains the sum of associated marker candidates/ions per compound. The column “𝑃 value” contains the minimal adjusted 𝑃 value of the Kruskal-Wallis test over all associated marker candidates, respectively. The column “Mass error” contains the absolute difference between the corrected mass of the marker candidate with the minimal adjusted 𝑃 value and the exact compound mass in Dalton.

RT	Exact mass	Mass error	Name	Formula	Ions	Negative	Positive	𝑃 value
0.73	210.1256	0.0015	Jasmonic acid	C12H18O3	5	5	0	6.67𝑒-8
2.08	292.2038	0.0021	OPDA	C18H28O3	8	4	4	3.41𝑒-8
1.85	310.2144	0.0016	13-HPOT	C18H30O4	1	1	0	2.04𝑒-4
2.49	292.2038	0.0027	13-KOT	C18H28O3	4	4	0	1.70𝑒-7
1.33	264.1725	0.0037	dn-OPDA	C16H24O3	5	3	2	7.65𝑒-8
0.5	226.1205	0.0009	11/12-Hydroxy jasmonic acid	C12H18O4	4	4	0	2.87𝑒-8
0.51	339.2046	0.0008	12-Hydroxy jasmonoyl isoleucine	C18H29NO5	1	1	0	3.44𝑒-5
0.51	353.1838	0.001	12-Carboxy jasmonoyl isoleucine	C18H27NO6	1	1	0	2.20𝑒-5
4.02	760.4762	0.005	18 : 3/dn-OPDA-MGDG	C43H68O11	4	0	4	1.96𝑒-6
2.85	774.4554	0.0022	OPDA/dn-OPDA-MGDG	C43H66O12	8	0	8	1.93𝑒-7
3.26	802.4867	0.0034	OPDA/OPDA-MGDG	C45H70O12	7	0	7	1.79𝑒-7
4.59	1048.6487	0.0033	OPDA/dn-OPDA-MGDG-OPDA	C61H92O14	9	0	9	1.48𝑒-6
4.89	1076.68	0.002	OPDA/OPDA-MGDG-OPDA	C63H96O14	8	0	8	2.13𝑒-6
2.36	936.5083	0.0023	OPDA/dn-OPDA-DGDG	C49H76O17	4	0	4	1.86𝑒-6
2.76	964.5396	0.0021	OPDA/OPDA-DGDG	C51H80O17	6	0	6	1.98𝑒-7

The identified oxylipins are found in literature under the following synonyms: Jasmonic acid (3-Oxo-2R-(2Z)2-penten-1R-yl-cyclopentaneacetic acid), OPDA (12-Oxo-10,15(Z)-phytodienoic acid or 4-Oxo-5𝛼-(2(Z)-pentenyl)-2-cyclopentene-1𝛼-octanoic acid), 13-HPOT (13-Hydroperoxy-octadeca-9(Z),11(Z),15(Z)-trienoic acid), 13-KOT (13-Keto-octadeca-9(Z),11(Z),15(Z)-trienoic acid), dn-OPDA (4-Oxo-5S-(2Z)-2-penten-1-yl-2-cyclopentene-1S-hexanoic acid), 18 : 3/dn-OPDA-MGDG (Arabidopside F, Monogalactosyldiacylglycerol), OPDA/dn-OPDA-MGDG (Arabidopside A, Monogalactosyldiacylglycerol), OPDA/OPDA-MGDG (Arabidopside B, Monogalactosyldiacylglycerol), OPDA/dn-OPDA-MGDG-OPDA (Arabidopside E, Acylated Monogalactosyldiacylglycerol), OPDA/OPDA-MGDG-OPDA (Arabidopside G, Acylated Monogalactosyldiacylglycerol), OPDA/dn-OPDA-DGDG (Arabidopside C, Digalactosyldiacylglycerol), and OPDA/OPDA-DGDG (Arabidopside D, Digalactosyldiacylglycerol).