Mass Spectra of Organic Compounds (SpecData)

Structural Diversity for Drug Discovery

Mass Spectra of Organic Compounds contains 37,055 mass spectra of organic compounds. The data were acquired from quality control in combinatorial synthesis and cover a wide range of structure classes. The compounds are applied for screening purposes in drug discovery.

Each record contains:

1. Spectrum
2. Chemical structure
3. Chemical name
4. Molecular formula
5. Molecular weight (Nominal mass)
6. Base peak
7. Reference
8. Measurement condition

Verify Compound Coverage

Labs can freely verify compound coverage at Compound Search.

Exceptional Value

Mass Spectra of Organic Compounds is an exceptional value for labs focused on combinatorial synthesis.

Availability

Benchtop/SPC, Excalibur, Finnigan ICIS, Finnigan INCOS, Finnigan Ion-Trap, Finnigan Magnum, Finnigan GCQ, Finnigan SSQ, Finnigan TSQ, Finnigan ITS-40, Fisons VG Masslab, Fisons VG LabBase, Agilent Chemstation , NetCDF, NIST MSSEARCH, PE Turbomass, Shimadzu QP-5000, Varian Saturn