Metabolite library metadata in negative polarity at 40 eV first batch

This data frame contains the metabolite metadata to be included in the final library file.

Usage

metdt_neg40_6545

NAME: character, metabolite name
FORMULA: character, chemical formula
INCHIKEY: character, inchikey recovered form PUBCHEM
SMILES: character, canonical smiles recovered from PUBCHEM
PRECURSORTYPE: character, precursor type [M+H]+ for postive and [M-H]- for negative polarity
COLLISIONENERGY: character, collision energy used for MS/MS
INSTRUMENTTYPE: character, intrument type used for data collection
IONMODE: character, Positive or Negative, restricted characters

This specific data frame contains the metabolite information that was captured in negative polarity at 40 eV (CE) in the Agilent QTOF 6545.