Table SII. Annotation convention of LC-MS, GC-MS polar and GC-MS non-polar metabolites.

Technology / Metabolite / Metadata Relative to Metabolite Identification
LC-MS / solasonine / This component is putatively identified as solasonine, and has an accurate mass measurement within 5 ppb of the theoretical accurate mass of solasonine.
The MS/MS (MS2) fragmentation pattern was identical to the predicted theoretical pattern and eluted in the region of the chromatogram for glycoalkaloids.
chaconine malonyl / This component is putatively identified as chaconine malonyl, and has an accurate mass measurement within 5 ppb of the theoretical accurate mass of solasoninechaconine malonyl.
The MS/MS (MS2) fragmentation pattern was identical to the predicted theoretical pattern and eluted in the region of the chromatogram for glycoalkaloids.
GC-MS Polar / ethanolamine / This component with RRi 1266 is tentatively identified as ethanolamine (tri TMS derivative) by comparison with entries in the NIST2005 and PAL600K (Palisade Corporation, USA) mass spectral databases.
The mass spectrum of this metabolite also matches that of ethanolamine (TMS)3, RRi 1260, listed in the Golm Metabolome Database (GMD;
trihydroxypentanoic acid / This component with RRi 1649 is tentatively identified as 2,4,5-trihydroxypentanoic acid, alternatively named as 2,4,5-trihydroxyvaleric acid or 3-deoxy-2,4,5-trihydroxypentonic acid (tetra TMS derivative) by comparison with entries in the NIST2005 and PAL600K mass spectral databases.
The mass spectrum of this metabolite also matches that of the unknown metabolite NA165004 (predicted RRi 1638) listed in the GMD, also tentatively identified as 3-deoxy-2,4,5-trihydroxypentonic acid (tetra TMS derivative).
putrescine / This component with RRi 1742 is tentatively identified as putrescine (tetra TMS derivative) by comparison with entries in the NIST2005 and PAL600K mass spectral databases.
The mass spectrum of this metabolite also matches that of putrescine (TMS)4, RRi 1737, listed in the GMD.
-glycerophsophate / This component with RRi 1742 is tentatively identified as -glycerophosphate (tetra TMS derivative) by comparison with entries in the NIST2005 and PAL600K mass spectral databases.
The mass spectrum of this metabolite also matches that of -glycerophosphate (TMS4), RRi 1751, listed in the GMD.
allantoin / Identification of this component, present in the form of the tetra- and penta-TMS derivatives (RRi 1886, 1906), is based on comparison with entries for these metabolites in the NIST2005, PAL600K and GMD mass spectral databases. Predicted RRi for these in the latter are 1876 and 1897.
galactosyl glycerol / This component with RRi 2309 is tentatively identified as a galactosyl glycerol (hexa TMS derivative) by comparison with entries in the NIST2005 and PAL600K mass spectral databases for 2-O-glycerol-α-d-galactopyranoside, hexa-TMS.
The mass spectrum of this metabolite also matches that of a component identified as similar to glycerolaldopyranoside (TMS)6, RRi 2299, listed in the GMD (entry number A231002).
galactinol / This component with RRi 2973 is tentatively identified as galactinol (TMS)9, a conjugate of galactose and myo-inositol.
The mass spectrum of this metabolite matches that of galactinol (TMS)9, RRi 2966, in the GMD. Other hexose-sugar alcohol conjugates of similar structure (maltitol, RRi2811; lactitol, RRi2741, cellobitol, RRi2750) have lower RRi values in the GMD, and should elute earlier.
UC2020 / This component with RRi 2020 is tentatively identified as a carbohydrate (TMS)n due to the presence of ions (e.g. m/z 204, 217, 319) characteristic of TMS derivatives of carbohydrates, and due to its elution in a region of the chromatogram where other carbohydrates elute.
The mass spectrum of this component matches that of an unnamed analyte in the GMD:
M000000_A203003-101-_MST_2,014.18_PRED_VAR5_ALK_NA (RRi 2014).
GC-MS Non-Polar / OCH3OH cinnamic acid 1
(aka cis ferulic acid) / This component has an identical retention time and mass spectrum to that of a minor component in the trans ferulic acid standard which was tentatively identified as cis ferulic acid, as the mass spectrum was identical to that of the trans ferulic acid standard and to that of 3-methoxy 4-hydroxy cinnamic acid (as methyl ester and TMS ether) present in the NIST2005 library.

Whereaka = also known as; e.g. = for example; FAME = fatty acid methyl esters; GMD = Golm Metabolome Database; m/z = mass to charge ratio; ppb = parts per billion; RRi = relative retention index;UC – Unknown Carbohydrate.