Expand Your Mass Spectral Screening Library

• 775,500+ GC/EI/MS spectra and 741,000+ searchable chemical structures
• Available formats: ACD/Labs (*.cfd), Agilent ChemStation/MassHunter, NIST MS Search, PerkinElmer TurboMass, Shimadzu GCMSsolution, Thermo Xcalibur, Waters MassLynx

• Compounds include human and plant metabolites, drugs, peptides, and other industrial and environmental compounds
• 306,622 electron ionization (EI) spectra for 262,150+ compounds
• Most records include chemical name, formula, chemical structure, molecular weight, CAS number, contributor name, list of peaks, synonyms, and useful ancillary information

Expand beyond EI with a bundle that contains all three catalogs of the NIST/EPA/NIH Mass Spectral Library 2017

• EI library of 306,622 EI spectra for 262,150+ compounds (same as above)
• MS/MS library of 652,475 spectra for 15,243+ compounds
• 404,045 GC retention index values for 99,400+ compounds
• Available in multiple native vendor formats (not available in ACD/Labs’ *.cfd)

• Broadest mass spectral collection obtainable with 1.6 million+ EI spectra, 973,000 searchable chemical structures, and 740,000+ unique compounds
• Combines the Wiley Registry 11th Edition and NIST 2017 Mass Spectral Library (EI catalog only) (both available separately above)
• Available formats: ACD/Labs (*.cfd), Agilent ChemStation/MassHunter, NIST MS Search, PerkinElmer TurboMass, Shimadzu GCMSsolution, Thermo Xcalibur, Waters MassLynx

• Largest mass spectral collection of novel psychoactive substances (NPSs) and drugs of abuse in the world
• Developed to support forensics and toxicology laboratories
• 24,459 mass spectra and chemical structures for over 20,381 unique compounds
  • Including 344 opiates, 415 fentanyls, 930 cannibimimetics, and 112 cannabinoids
• 17,114 measured Kovats indices
• 929.4 Average Quality Index/Spectrum (QI)
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more

• Compounds include nearly all relevant therapeutic drugs, and both old and new psychoactive substances, plus 7,800 of their metabolites
• Useful for providing additional confidence in systematic toxicological analysis through metabolite detection
• 10,430 mass spectra and GC retention indices for compounds from 175 categories
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more

• GC/MS spectra for 1,300 pesticide molecules from 20 different classes
  • Includes 12 adjuvants, 93 acaricides, 34 alkanes, 63 artifacts/degradation products, 1 avicide, 29 bactiricides, 187 fungicides, 248 herbicides, 236 insecticides, 7 molluscicides, 11 nematicides, 112 pesticides, 48 pesticide intermediaries, 80 pesticide metabolites, 56 pheromones, 37 plant-growth regulators, 2 preservatives, 17 repellents, 10 rodenticides, and 17 solvents
• Each record includes compound CAS number, common name, systematic name, nominal mass, compound formula, chemical class, and LRI values
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more

• 240 FAME GC/MS spectra and structures
• FAME samples sourced from leading manufacturers and suppliers
• Data collected using a single GC/MS instrument under controlled conditions
• Each record includes Linear Retention Index (LRI), calculated Kovats Retention Index values, searchable structure, chemical information, name, molecular weight, and retention time
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more

• Compounds include illicit drugs, pharmaceuticals, pesticides, and other small bioorganic molecules
• Useful for forensics, pathology, toxicology, and more
• Spectra taken under controlled conditions by a team at Innsbruck Medical University
• 10,000+ positive and negative mode LC/MS/MS spectra for 1,200+ compounds
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more

• For the component identification of essential oils and fragrances
• Provides linear retention index (LRI) data to assist with differentiating indistinguishable mass spectra (as often happens for terpene-based components)
• 3,000+ GC/MS spectra with LRI values, calculated Kovats RI data, searchable chemical structures, CAS numbers and names, common names, molecular weights, compound formulas, and chemical classes
• Compounds were examined under rigorous conditions at the University of Messina
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more

• Compounds include androgens and estrogens, and their trimethylsilyl-, O-methoxyoxime-, and acetal derivatives and beta-2-agonists
• Useful for endocrinology, clinical toxicology, and doping-control applications
• 4,182 GC/MS spectra and structures
• Each records includes chemical name, molecular formula, and synonyms
• Available in ACD/Labs format (*.cfd) by request or available for purchase in native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and more