메뉴 건너뛰기




Volumn 3, Issue 2, 2013, Pages 312-324

Applying tandem mass spectral libraries for solving the Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012

Author keywords

Identification; Library search; Massbank; Metlin; Ms for id; Nist 12; Tandem mass spectral library; Wiley registry of tandem mass spectral data

Indexed keywords

1 AMINOANTHRAQUINONE; 1 ISOPROPYL 5 METHYL 1H INDOLE 2 3 DIONE; 1H BENZ [G] INDOLE; 2 AMINOANTHRAQUINONE; ANTHRAQUINONE DERIVATIVE; BENZYLDIPHENYLPHOSPHINE OXIDE; CARBAZOLE DERIVATIVE; INDOLE DERIVATIVE; KANAMYCIN A; N PHENYLPHTHALIMIDE; PHOSPHINE OXIDE DERIVATIVE; PHTHALIMIDE DERIVATIVE; TOBRAMYCIN; UNCLASSIFIED DRUG;

EID: 85016455780     PISSN: None     EISSN: 22181989     Source Type: Journal    
DOI: 10.3390/metabo3020312     Document Type: Article
Times cited : (15)

References (29)
  • 1
    • 84865769818 scopus 로고    scopus 로고
    • Mass spectral reference libraries: An ever-expanding resource for chemical identification
    • Stein, S. Mass spectral reference libraries: An ever-expanding resource for chemical identification. Anal. Chem. 2012, 84, 7274-7282.
    • (2012) Anal. Chem , vol.84 , pp. 7274-7282
    • Stein, S.1
  • 2
    • 0037420914 scopus 로고    scopus 로고
    • Comparison of a preliminary procedure for the general unknown screening of drugs and toxic compounds using a quadrupole-linear ion-trap mass spectrometer with a liquid chromatography-mass spectrometry reference technique
    • Marquet, P.; Saint-Marcoux, F.; Gamble, T.N.; Leblanc, J.C. Comparison of a preliminary procedure for the general unknown screening of drugs and toxic compounds using a quadrupole-linear ion-trap mass spectrometer with a liquid chromatography-mass spectrometry reference technique. J. Chromatogr. B 2003, 789, 9-18.
    • (2003) J. Chromatogr. B , vol.789 , pp. 9-18
    • Marquet, P.1    Saint-Marcoux, F.2    Gamble, T.N.3    Leblanc, J.C.4
  • 4
    • 25644437012 scopus 로고    scopus 로고
    • Testing of a library containing 3126 MS2 spectra of 1743 compounds
    • Towards a full reference library of MS(n) spectra
    • Milman, B.L. Towards a full reference library of MS(n) spectra. Testing of a library containing 3126 MS2 spectra of 1743 compounds. Rapid Commun. Mass Spectrom. 2005, 19, 2833-2839.
    • (2005) Rapid Commun. Mass Spectrom , vol.19 , pp. 2833-2839
    • Milman, B.L.1
  • 5
    • 33747600384 scopus 로고    scopus 로고
    • Combined use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS with mass-spectral library search for qualitative analysis of drugs
    • Pavlic, M.; Libiseller, K.; Oberacher, H. Combined use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS with mass-spectral library search for qualitative analysis of drugs. Anal. Bioanal. Chem. 2006, 386, 69-82.
    • (2006) Anal. Bioanal. Chem , vol.386 , pp. 69-82
    • Pavlic, M.1    Libiseller, K.2    Oberacher, H.3
  • 6
    • 65649117746 scopus 로고    scopus 로고
    • On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study
    • Oberacher, H.; Pavlic, M.; Libiseller, K.; Schubert, B.; Sulyok, M.; Schuhmacher, R.; Csaszar, E.; Kofeler, H.C. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study. J. Mass Spectrom. 2009, 44, 485-493.
    • (2009) J. Mass Spectrom , vol.44 , pp. 485-493
    • Oberacher, H.1    Pavlic, M.2    Libiseller, K.3    Schubert, B.4    Sulyok, M.5    Schuhmacher, R.6    Csaszar, E.7    Kofeler, H.C.8
  • 7
    • 65649115837 scopus 로고    scopus 로고
    • On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm
    • Oberacher, H.; Pavlic, M.; Libiseller, K.; Schubert, B.; Sulyok, M.; Schuhmacher, R.; Csaszar, E.; Kofeler, H.C. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm. J. Mass Spectrom. 2009, 44, 494-502.
    • (2009) J. Mass Spectrom , vol.44 , pp. 494-502
    • Oberacher, H.1    Pavlic, M.2    Libiseller, K.3    Schubert, B.4    Sulyok, M.5    Schuhmacher, R.6    Csaszar, E.7    Kofeler, H.C.8
  • 8
    • 71449093416 scopus 로고    scopus 로고
    • ESI-MS/MS library of 1,253 compounds for application in forensic and clinical toxicology
    • Dresen, S.; Gergov, M.; Politi, L.; Halter, C.; Weinmann, W. ESI-MS/MS library of 1,253 compounds for application in forensic and clinical toxicology. Anal. Bioanal. Chem. 2009, 395, 2521-2526.
    • (2009) Anal. Bioanal. Chem , vol.395 , pp. 2521-2526
    • Dresen, S.1    Gergov, M.2    Politi, L.3    Halter, C.4    Weinmann, W.5
  • 11
    • 79954441243 scopus 로고    scopus 로고
    • Development and practical application of a library of CID accurate mass spectra of more than 2,500 toxic compounds for systematic toxicological analysis by LC-QTOF-MS with data-dependent acquisition
    • Broecker, S.; Herre, S.; Wust, B.; Zweigenbaum, J.; Pragst, F. Development and practical application of a library of CID accurate mass spectra of more than 2,500 toxic compounds for systematic toxicological analysis by LC-QTOF-MS with data-dependent acquisition. Anal. Bioanal. Chem. 2011, 400, 101-117.
    • (2011) Anal. Bioanal. Chem , vol.400 , pp. 101-117
    • Broecker, S.1    Herre, S.2    Wust, B.3    Zweigenbaum, J.4    Pragst, F.5
  • 13
    • 84863444828 scopus 로고    scopus 로고
    • Protocol for an electrospray ionization tandem mass spectral product ion library: Development and application for identification of 240 pesticides in foods
    • Zhang, K.; Wong, J.W.; Yang, P.; Hayward, D.G.; Sakuma, T.; Zou, Y.; Schreiber, A.; Borton, C.; Nguyen, T.V.; Kaushik, B. et al. Protocol for an electrospray ionization tandem mass spectral product ion library: development and application for identification of 240 pesticides in foods. Anal. Chem. 2012, 84, 5677-5684.
    • (2012) Anal. Chem , vol.84 , pp. 5677-5684
    • Zhang, K.1    Wong, J.W.2    Yang, P.3    Hayward, D.G.4    Sakuma, T.5    Zou, Y.6    Schreiber, A.7    Borton, C.8    Nguyen, T.V.9    Kaushik, B.10
  • 14
    • 79958140993 scopus 로고    scopus 로고
    • Quality evaluation of tandem mass spectral libraries
    • Oberacher, H.; Weinmann, W.; Dresen, S. Quality evaluation of tandem mass spectral libraries. Anal. Bioanal. Chem. 2011, 400, 2641-2648.
    • (2011) Anal. Bioanal. Chem , vol.400 , pp. 2641-2648
    • Oberacher, H.1    Weinmann, W.2    Dresen, S.3
  • 15
    • 84857495788 scopus 로고    scopus 로고
    • On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library. 3. Focus on ion trap and upfront CID
    • Oberacher, H.; Pitterl, F.; Siapi, E.; Steele, B.R.; Letzel, T.; Grosse, S.; Poschner, B.; Tagliaro, F.; Gottardo, R.; Chacko, S.A. et al. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library. 3. Focus on ion trap and upfront CID. J. Mass Spectrom. 2012, 47, 263-270.
    • (2012) J. Mass Spectrom , vol.47 , pp. 263-270
    • Oberacher, H.1    Pitterl, F.2    Siapi, E.3    Steele, B.R.4    Letzel, T.5    Grosse, S.6    Poschner, B.7    Tagliaro, F.8    Gottardo, R.9    Chacko, S.A.10
  • 16
    • 84859321780 scopus 로고    scopus 로고
    • Evaluation of the performance of a tandem mass spectral library with mass spectral data extracted from literature
    • Wurtinger, P.; Oberacher, H. Evaluation of the performance of a tandem mass spectral library with mass spectral data extracted from literature. Drug Test. Analysis 2012, 4, 235-241.
    • (2012) Drug Test. Analysis , vol.4 , pp. 235-241
    • Wurtinger, P.1    Oberacher, H.2
  • 17
    • 0344112972 scopus 로고    scopus 로고
    • (Data Version: NIST 11, Software Version 2.0g). Available online, accessed on 16 April 2013
    • NIST/EPA/NIH Mass Spectral Library with Search Program (Data Version: NIST 11, Software Version 2.0g). Available online: http://www.nist.gov/srd/nist1a.cfm#/ (accessed on 16 April 2013).
    • NIST/EPA/NIH Mass Spectral Library with Search Program
  • 20
    • 77950299008 scopus 로고    scopus 로고
    • Comprehensive identification of active compounds in tablets by flow-injection data-dependent tandem mass spectrometry combined with library search
    • Pavlic, M.; Schubert, B.; Libiseller, K.; Oberacher, H. Comprehensive identification of active compounds in tablets by flow-injection data-dependent tandem mass spectrometry combined with library search. Forensic Sci. Int. 2010, 197, 40-47.
    • (2010) Forensic Sci. Int , vol.197 , pp. 40-47
    • Pavlic, M.1    Schubert, B.2    Libiseller, K.3    Oberacher, H.4
  • 21
    • 84874959014 scopus 로고    scopus 로고
    • Detection and identification of drugs and toxicants in human body fluids by liquid chromatography-tandem mass spectrometry under data-dependent acquisition control and automated database search
    • Oberacher, H.; Schubert, B.; Libiseller, K.; Schweissgut, A. Detection and identification of drugs and toxicants in human body fluids by liquid chromatography-tandem mass spectrometry under data-dependent acquisition control and automated database search. Anal. Chim. Acta. 2013, 770, 121-131.
    • (2013) Anal. Chim. Acta , vol.770 , pp. 121-131
    • Oberacher, H.1    Schubert, B.2    Libiseller, K.3    Schweissgut, A.4
  • 22
    • 56749102793 scopus 로고    scopus 로고
    • Unraveling the metabolic transformation of tetrazepam to diazepam with mass spectrometric methods
    • Schubert, B.; Pavlic, M.; Libiseller, K.; Oberacher, H. Unraveling the metabolic transformation of tetrazepam to diazepam with mass spectrometric methods. Anal. Bioanal. Chem. 2008, 392, 1299-1308.
    • (2008) Anal. Bioanal. Chem , vol.392 , pp. 1299-1308
    • Schubert, B.1    Pavlic, M.2    Libiseller, K.3    Oberacher, H.4
  • 23
    • 84856521159 scopus 로고    scopus 로고
    • Available online, accessed on 23 December 2012
    • PubChem Compound Database. Available online: http://pubchem.ncbi.nlm.nih.gov/ (accessed on 23 December 2012).
    • PubChem Compound Database
  • 25
    • 85016520743 scopus 로고    scopus 로고
    • Available online (accessed 7 January 2013)
    • Mass Bank Spectrum Search. Available online: http://www.massbank.jp/SearchPage.html/ (accessed 7 January 2013).
    • Mass Bank Spectrum Search
  • 26
    • 0000355793 scopus 로고
    • Estimating probabilities of correct identification from results of mass spectral library searches
    • Stein, S.E. Estimating probabilities of correct identification from results of mass spectral library searches. J. Am. Soc. Mass Spectrom. 1994, 5, 316-323.
    • (1994) J. Am. Soc. Mass Spectrom , vol.5 , pp. 316-323
    • Stein, S.E.1
  • 27
    • 85016476216 scopus 로고    scopus 로고
    • Available online (accessed on 9 January 2013)
    • METLIN MS/MS Spectrum Search. Available online: http://metlin.scripps.edu/spec_search.php/ (accessed on 9 January 2013).
    • METLIN MS/MS Spectrum Search
  • 29
    • 84876256767 scopus 로고    scopus 로고
    • Evaluation of the sensitivity of the "Wiley Registry of Tandem Mass Spectral Data
    • MSforID" with MS/MS data of the "NIST/NIH/EPA Mass Spectral Library"
    • Oberacher, H.; Whitley, G.; Berger, B. Evaluation of the sensitivity of the "Wiley Registry of Tandem Mass Spectral Data, MSforID" with MS/MS data of the "NIST/NIH/EPA Mass Spectral Library". J. Mass Spectrom. 2013, 48, 487-496.
    • (2013) J. Mass Spectrom , vol.48 , pp. 487-496
    • Oberacher, H.1    Whitley, G.2    Berger, B.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.