The (almost) non-redundant MS2 spectral tag (MS2T) library of mulberry leaf

Peak no. Ret. Time (min) InChI InChIKey CID Database comparisons Putative metabolite name Metabolite Class Mol formula ES(+) Theor m/z ES(+) Found m/z m/z error (ppm) Main MS/MS ES(+)  fragments MS/MS ES(+) CE (eV) Species detected before References Identification level (A-D)

Peak no.- number referenced back to the main text
Ret . Time- retention time, in minutes
InChI- accurate structure identifiers
InChIKey- international Chemical Identifier Keys
CID- PubChem Compound Identifiers
Database comparisions- metabolites demonstrated in those databases
Putative Name- putative identification of the metabolite
Metabolite Class- classfication of metabolites
Mol. Formula- molecular formula of the metabolite
Theor. m/z- theoretical monoisotopic mass calculated for the ion (M+H)+
Found m/z- mass detected in the experiment
m/z error (ppm)- difference between theoretical and found m/z values in ppm
MSMS fragments- fragments, obtained from the ion (M+H)+
MS/MS CE (eV)- collision energy used for fragmentation optional
I, II, III- different isomers
Identification level (A; B; C; D)- (A) standard; (B) MS/MS; (C) MSE; (D) MS only