MSnLib Mass spectral libraries (.mgf and .json)

Flow injection method to acquire MSn data on an Orbitrap ID-X instrument for different compound libraries in positive and negative ionization mode. MS2 contains next to all MS2 spectra all pseudo MS2 spectra (a full MSn tree merged into one spectrum per compound ion). MSn contains all individual MSn stages additionally. .mgf and .json data formats are available with V3. 

7 Compound Libraries:

Short Name: Full name, Provider (Catalog number), total compounds (not all detected during library building)

MCEBIO: Bioactive Compound Library, MedChemExpress (HY-L001), 10,315 compounds

MCESAF: 5k Scaffold Library, MedChemExpress, (HY-L902), 4998 compounds

NIHNP: NIH NPAC ACONN collection of NP, NIH/NCATS, 3988 compounds

OTAVAPEP: Alpha-helix Peptiomimetic Library, OTAVAchemicals (a-helix-Peptido), 1298 compounds

ENAMDISC: Discovery Diversity Set -10, Enamine (DDS-10), 10,240 compounds

ENAMMOL: Carboxylic Acid Fragment Library + Random, Enamine and Molport, 4378 compounds

MCEDRUG: FDA-Approved Drug Library, MedChemExpress (HY-L022), 2610 compounds

Information regarding the SPECTYPE

no SPECTYPE or SINGLE_BEST_SCAN: Best spectrum for each precursor and energy (highest TIC)

'SAME_ENERGY' = Additionally, if a spectrum was acquired multiple times for a precursor with the same energy, they are merged into one spectrum only with the same energy (max. signal height used for each fragment signal).

'ALL_ENERGIES' = merged spectrum of all used energies (in our case 3 for each precursor, using the merged (same energy) if available).

'ALL_MSN_TO_PSEUDO_MS2' = mzmine merges all MSn into one pseudo MS2.