Arabidopsis thaliana (ecotype Col-0) was grown under controlled conditions and pooled after harvest. Methanolic extracts were prepared from ground seed and leaf tissue. o-Anisic acid, biochanin A, p-coumaric acid, ferulic acid, N-(3-indolylacetyl)-L-valine, kinetin, indole-3-acetonitrile, indole-3-carbaldehyde, kaempferol, phloretin, phlorizin and phenylglycine, rutin, and phenylalanine-d5 were used as marker compounds. The chromatographic separations were performed on an Acquity UPLC system (Waters) equipped with a modified C18 column with a 20 min water/acetonitrile gradient. The eluted compounds were detected by a Bruker MicrOTOF-Q in positive ion mode at a scan rate of 3 Hz. Mass calibration was performed against lithium formiate. The detailed experimental setup is available as Additional file 1.
Sample 1 A mixture containing each of the fourteen marker compounds (referred to as MM14) at a concentration of 20 μM was prepared and analysed by UPLC/ESI-QTOF-MS.
Sample set 2 Mixtures containing solvent and seed or leaf extracts were prepared with following volume portions (solvent/seed/leaf, v/v/v): 0/100/0, 25/75/0, 50/50/0, 75/25/0, 0/0/100, 25/0/75, 50/0/50, 75/0/25. The sample set (8 samples) was analysed by UPLC/ESI-QTOF-MS in ten technical replications.
Sample set 3 Mixtures containing solvent, seed, and leaf extracts were prepared with following volume portions (solvent/seed/leaf, v/v/v): 75/0/25, 0/75/25, 0/50/50. The sample set (3 samples) was analysed by UPLC/ESI-QTOF-MS in ten technical replications.
All files were acquired in centroid mode and converted to mzData file format using Bruker CompassXport software. The data sets are available at .
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