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WO2012126451A3 - Method for identifying in particular unknown substances using mass spectrometry - Google Patents

Method for identifying in particular unknown substances using mass spectrometry Download PDF

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Publication number
WO2012126451A3
WO2012126451A3 PCT/DE2012/000177 DE2012000177W WO2012126451A3 WO 2012126451 A3 WO2012126451 A3 WO 2012126451A3 DE 2012000177 W DE2012000177 W DE 2012000177W WO 2012126451 A3 WO2012126451 A3 WO 2012126451A3
Authority
WO
WIPO (PCT)
Prior art keywords
substance
unknown substances
identifying
basis
fragmentation
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Ceased
Application number
PCT/DE2012/000177
Other languages
German (de)
French (fr)
Other versions
WO2012126451A2 (en
Inventor
Sebastian BÖCKER
Kerstin Scheubert
Florian Rasche
Franziska Hufsky
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Individual
Original Assignee
Individual
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Individual filed Critical Individual
Publication of WO2012126451A2 publication Critical patent/WO2012126451A2/en
Publication of WO2012126451A3 publication Critical patent/WO2012126451A3/en
Anticipated expiration legal-status Critical
Ceased legal-status Critical Current

Links

Classifications

    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/0027—Methods for using particle spectrometers
    • H01J49/0036—Step by step routines describing the handling of the data generated during a measurement
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/004—Combinations of spectrometers, tandem spectrometers, e.g. MS/MS, MSn
    • H01J49/0045—Combinations of spectrometers, tandem spectrometers, e.g. MS/MS, MSn characterised by the fragmentation or other specific reaction

Landscapes

  • Chemical & Material Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)

Abstract

It was the object to provide an analysis method, which enables, for all substance classes, in particular also for pesticides and alcohols, identification of the substance to be evaluated with a high safety and reliability. According to the invention, a plurality of mass-spectrometric fragmentation spectra of the substance to be identified are recorded and on this basis a fragmentation graph is determined by calculating the possible molecular formulas for the measured masses, determining direct derivation relationships between said molecular formulas, assessing both the direct and the indirect derivation relationships on the basis of the mass intensities of the peaks in the spectrum and ascertaining from said assessments the best possible fragmentation graph for comparison with reference data. The invention is used in particular in biology, pharmacology and chemistry to determine the structure and/or substance class and/or the chemical properties of unknown substances found.
PCT/DE2012/000177 2011-03-18 2012-02-15 Method for identifying in particular unknown substances using mass spectrometry Ceased WO2012126451A2 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
DE102011014805.1 2011-03-18
DE102011014805A DE102011014805A1 (en) 2011-03-18 2011-03-18 Method for identifying in particular unknown substances by mass spectrometry

Publications (2)

Publication Number Publication Date
WO2012126451A2 WO2012126451A2 (en) 2012-09-27
WO2012126451A3 true WO2012126451A3 (en) 2013-03-07

Family

ID=46756887

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/DE2012/000177 Ceased WO2012126451A2 (en) 2011-03-18 2012-02-15 Method for identifying in particular unknown substances using mass spectrometry

Country Status (2)

Country Link
DE (1) DE102011014805A1 (en)
WO (1) WO2012126451A2 (en)

Families Citing this family (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2014076529A1 (en) * 2012-11-15 2014-05-22 Dh Technologies Development Pte. Ltd. Systems and methods for identifying compounds from ms/ms data without precursor ion information
CN113758989B (en) * 2021-08-26 2023-11-28 清华大学深圳国际研究生院 Method for identifying on-site mass spectrum target object and predicting derivative based on fragment tree
US12306151B2 (en) 2022-12-05 2025-05-20 Halliburton Energy Services, Inc. Predictive chromatograph peak detection

Family Cites Families (9)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1999062930A2 (en) * 1998-06-03 1999-12-09 Millennium Pharmaceuticals, Inc. Protein sequencing using tandem mass spectroscopy
US6624408B1 (en) 1998-10-05 2003-09-23 Bruker Daltonik Gmbh Method for library searches and extraction of structural information from daughter ion spectra in ion trap mass spectrometry
JP4163534B2 (en) 2002-04-01 2008-10-08 日本電子株式会社 Mass spectral analysis method and apparatus
JP3743717B2 (en) 2002-06-25 2006-02-08 株式会社日立製作所 Mass spectrometry data analysis method, mass spectrometry data analysis apparatus, mass spectrometry data analysis program, and solution providing system
AU2002345287A1 (en) * 2002-07-10 2004-02-02 Institut Suisse De Bioinformatique Peptide and protein identification method
DE10358366B4 (en) 2003-12-10 2008-04-03 Bruker Daltonik Gmbh Mass spectrometric substance identification
US7197402B2 (en) 2004-10-14 2007-03-27 Highchem, Ltd. Determination of molecular structures using tandem mass spectrometry
US8457900B2 (en) * 2006-03-23 2013-06-04 The Regents Of The University Of California Method for identification and sequencing of proteins
DE102009005845A1 (en) 2009-01-21 2010-07-22 Friedrich-Schiller-Universität Jena Method for identifying in particular unknown substances by mass spectrometry

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
BÖCKER SEBASTIAN ET AL: "Towards de novo identification of metabolites by analyzing tandem mass spectra", BIOINFORMATICS (ONLINE), OXFORD UNIVERSITY PRESS, GB, US, NL, vol. 24, no. 16, 15 August 2008 (2008-08-15), pages I49 - I55, XP002585411, ISSN: 1367-4811, DOI: 10.1093/bioinformatics/btn270 *

Also Published As

Publication number Publication date
WO2012126451A2 (en) 2012-09-27
DE102011014805A1 (en) 2012-09-20

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