title: CASMI 2013: Identification of Small Molecules by Tandem Mass Spectrometry Combined with Database and Literature Mining.
abstract: The Critical Assessment of Small Molecule Identification (CASMI) contest was initiated in 2012 to evaluate manual and automated strategies for the identification of small molecules from raw mass spectrometric data. The authors participated in both category 1 (molecular formula determination) and category 2 (molecular structure determination) of the second annual CASMI contest (CASMI 2013) using slow but effective manual methods. The provided high resolution mass spectrometric data were interpreted manually using a combination of molecular formula calculators, fragment and neutral loss analysis, literature consultation, manual database searches, deductive logic, and experience. The authors submitted correct formulas as lead candidates for 16 of 16 challenges and submitted correct structure solutions as lead candidates for 14 of 16 challenges. One structure submission (Challenge 3) was very close but not exact (N (2)-acetylglutaminylisoleucinamide instead of the correct N (2)-acetylglutaminylleucinamide). A solution for one (Challenge 13) was not submitted due to an inability to reconcile the provided fragmentation pattern with any known structures with the provided molecular composition.
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and  Pharmacognosy, University of Illinois College of Pharmacy.
authors.forename: Andrew G
authors.initials: AG
authors.lastname: Newsome
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and  Pharmacognosy, University of Illinois College of Pharmacy.
authors.forename: Dejan
authors.initials: D
authors.lastname: Nikolic
keywords: CASMI; high resolution mass spectrometry; metabolite identification; small molecule identification; tandem mass spectrometry
references.citation: Environ Sci Technol. 2014 Feb 18;48(4):2097-8
references.pmid: 24476540
references.citation: Rapid Commun Mass Spectrom. 2006;20(19):2837-44
references.pmid: 16941535
references.citation: J Chromatogr B Analyt Technol Biomed Life Sci. 2007 Apr 1;848(2):355-62
references.pmid: 17118721
references.citation: Fitoterapia. 2012 Apr;83(3):441-60
references.pmid: 22178683
references.citation: Anal Chem. 1997 Oct 15;69(20):4143-55
references.pmid: 9337593
references.citation: Rapid Commun Mass Spectrom. 2003;17(1):9-16
references.pmid: 12478550
references.citation: Rapid Commun Mass Spectrom. 2011 Jan 30;25(2):355-69
references.pmid: 21192031
references.citation: Food Chem. 2011 Jun 15;126(4):1890-5
references.pmid: 25213973
references.citation: Biochemistry. 2006 Jul 25;45(29):8742-50
references.pmid: 16846217
references.citation: J Mass Spectrom. 2004 Jan;39(1):1-15
references.pmid: 14760608
references.citation: Anal Chem. 2007 Feb 15;79(4):1739-48
references.pmid: 17297981
references.citation: J Mass Spectrom. 2003 Dec;38(12):1272-80
references.pmid: 14696209
references.citation: Analyst. 2006 Feb;131(2):268-74
references.pmid: 16440093
references.citation: J Pharm Biomed Anal. 2010 Jan 5;51(1):65-9
references.pmid: 19720492
references.citation: Anal Sci. 2004 Jul;20(7):1103-5
references.pmid: 15293412
references.citation: J Am Soc Mass Spectrom. 2001 Jun;12(6):707-15
references.pmid: 11401161
references.citation: Metabolomics. 2007 Sep;3(3):211-221
references.pmid: 24039616