LC/MS Unknown Identifications Using MSMS Libraries Part VIII: Identification of Unknowns with “Spectraless” Libraries | LabRulez LCMS_EN

LC/MS Unknown Identifications Using MSMS Libraries Part VIII: Identification of Unknowns with “Spectraless” Libraries

Th, 15.7.2021
| Original article from: Mass Spec Interpretation Services/James Little
This is a complimentary approach to the NIST search of MS/MS (Tandem) libraries. Seven other sessions in the series explore the use of NIST Search Software for the identification of unknowns.
Video placeholder

Mass Spec Interpretation Services/James Little: Identification of Unknowns with “Spectraless” Libraries

MS/MS (Tandem) spectra can be used to identify unknowns employing library searches. This is accomplished in much the same approach as that employed for EI GC-MS with the NIST search software. The much improved NIST Search Version 2.4 is included with the 2020 library release.

I will attempt to introduce the user to the use of the NIST Version 2.4 search software employing NIST, Wiley, “crowd-sourced (MoNA)”, and user libraries for the identification of unknowns.

NIST has an ambitious program to extend their already comprehensive, high-quality MS/MS databases.

See the following link: NIST Pipeline for Extending MS/MS Libraries

This involves a very comprehensive process for selecting pertinent compounds for purchase and subsequent analyses. The problem with variability of the spectra is reduced by analyzing the samples on a variety of instruments at a variety of energy levels (20 steps). In addition, many different precursor ions and fragment ions are characterized (MSⁿ). This has already led to a very large high quality library of accurate mass MS/MS spectra in the 2020 release version (31K compounds/1.3 M spectra) and the effort is ongoing.

The Part VIII will cover:

Detailed Handouts including tables of content are available in the LabRulezLCMS library.

  • Introduction of Presenter, James Little
  • Table of Contents
  • Series Topics
  • Introduction to Approach
  • Origin of Term “Known Unknowns”
  • Overall Process Including NIST Library Searches of EI and Tandem Spectra
  • ChemSpider Internet Searches
  • CAS Registry Using SciFinder and STN Express
  • Summary Comparing ChemSpider and CAS Registry Approaches
  • Example 1: SciFinder Search of CAS Registry for UV Additive in Polymer
  • Example 2: SciFinder Search of CAS Registry for More Obscure Compound
  • Example 3: ChemSpider Identification of Additive in Polymer by Monoisotopic Mass
  • Live Demo YouTube Presentation
  • Presentation References (Internet Links)
  • Acknowledgements

The past sections have focused on:

James Little/Mass Spec Interpretation Services
 

Related content

Overcoming the challenges of liquid chromatography method transfer: A CDMO perspective

Technical notes
| 2022 | Thermo Fischer Scientific
Instrumentation
HPLC
Manufacturer
Thermo Fischer Scientific
Industries
---

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

ASMS: IMPROVEMENTS IN SENSITIVITY, QUANTITATIVE LINEARITY, AND ROBUSTNESS USING A MODIFIED BENCH-TOP QUADRUPOLE ORTHOGONAL TIME-OF-FLIGHT MASS SPECTROMETER (Q-TOF MS)

Posters
| 2022 | Waters
Instrumentation
LC/TOF, LC/HRMS, LC/MS, LC/MS/MS
Manufacturer
Waters
Industries
---

Determination of Per and Polyfluoroalkyl Substances in Soils Using Carbon S SPE by LC/MS/MS

Applications
| 2022 | Agilent Technologies
Instrumentation
Sample Preparation, Consumables, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Agilent Technologies
Industries
Environmental

ASTM D4327-03 Compliant Analysis of Anions in Wastewater

Applications
| 2022 | Shimadzu
Instrumentation
Ion chromatography
Manufacturer
Shimadzu
Industries
Environmental
 

Related articles

Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part IV: Importing MSMS Spectra

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part V: NIST Structure Searches

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VI: MS Interpreter Correlation of Substructure to MSMS Ions

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VII: Using and Creating Other MSMS Libraries

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
 

Related content

Overcoming the challenges of liquid chromatography method transfer: A CDMO perspective

Technical notes
| 2022 | Thermo Fischer Scientific
Instrumentation
HPLC
Manufacturer
Thermo Fischer Scientific
Industries
---

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

ASMS: IMPROVEMENTS IN SENSITIVITY, QUANTITATIVE LINEARITY, AND ROBUSTNESS USING A MODIFIED BENCH-TOP QUADRUPOLE ORTHOGONAL TIME-OF-FLIGHT MASS SPECTROMETER (Q-TOF MS)

Posters
| 2022 | Waters
Instrumentation
LC/TOF, LC/HRMS, LC/MS, LC/MS/MS
Manufacturer
Waters
Industries
---

Determination of Per and Polyfluoroalkyl Substances in Soils Using Carbon S SPE by LC/MS/MS

Applications
| 2022 | Agilent Technologies
Instrumentation
Sample Preparation, Consumables, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Agilent Technologies
Industries
Environmental

ASTM D4327-03 Compliant Analysis of Anions in Wastewater

Applications
| 2022 | Shimadzu
Instrumentation
Ion chromatography
Manufacturer
Shimadzu
Industries
Environmental
 

Related articles

Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part IV: Importing MSMS Spectra

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part V: NIST Structure Searches

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VI: MS Interpreter Correlation of Substructure to MSMS Ions

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VII: Using and Creating Other MSMS Libraries

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
 

Related content

Overcoming the challenges of liquid chromatography method transfer: A CDMO perspective

Technical notes
| 2022 | Thermo Fischer Scientific
Instrumentation
HPLC
Manufacturer
Thermo Fischer Scientific
Industries
---

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

ASMS: IMPROVEMENTS IN SENSITIVITY, QUANTITATIVE LINEARITY, AND ROBUSTNESS USING A MODIFIED BENCH-TOP QUADRUPOLE ORTHOGONAL TIME-OF-FLIGHT MASS SPECTROMETER (Q-TOF MS)

Posters
| 2022 | Waters
Instrumentation
LC/TOF, LC/HRMS, LC/MS, LC/MS/MS
Manufacturer
Waters
Industries
---

Determination of Per and Polyfluoroalkyl Substances in Soils Using Carbon S SPE by LC/MS/MS

Applications
| 2022 | Agilent Technologies
Instrumentation
Sample Preparation, Consumables, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Agilent Technologies
Industries
Environmental

ASTM D4327-03 Compliant Analysis of Anions in Wastewater

Applications
| 2022 | Shimadzu
Instrumentation
Ion chromatography
Manufacturer
Shimadzu
Industries
Environmental
 

Related articles

Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part IV: Importing MSMS Spectra

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part V: NIST Structure Searches

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VI: MS Interpreter Correlation of Substructure to MSMS Ions

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VII: Using and Creating Other MSMS Libraries

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
 

Related content

Overcoming the challenges of liquid chromatography method transfer: A CDMO perspective

Technical notes
| 2022 | Thermo Fischer Scientific
Instrumentation
HPLC
Manufacturer
Thermo Fischer Scientific
Industries
---

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

ASMS: IMPROVEMENTS IN SENSITIVITY, QUANTITATIVE LINEARITY, AND ROBUSTNESS USING A MODIFIED BENCH-TOP QUADRUPOLE ORTHOGONAL TIME-OF-FLIGHT MASS SPECTROMETER (Q-TOF MS)

Posters
| 2022 | Waters
Instrumentation
LC/TOF, LC/HRMS, LC/MS, LC/MS/MS
Manufacturer
Waters
Industries
---

Determination of Per and Polyfluoroalkyl Substances in Soils Using Carbon S SPE by LC/MS/MS

Applications
| 2022 | Agilent Technologies
Instrumentation
Sample Preparation, Consumables, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Agilent Technologies
Industries
Environmental

ASTM D4327-03 Compliant Analysis of Anions in Wastewater

Applications
| 2022 | Shimadzu
Instrumentation
Ion chromatography
Manufacturer
Shimadzu
Industries
Environmental
 

Related articles

Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part IV: Importing MSMS Spectra

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part V: NIST Structure Searches

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VI: MS Interpreter Correlation of Substructure to MSMS Ions

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Video | Academy

LC/MS Unknown Identifications Using MSMS Libraries Part VII: Using and Creating Other MSMS Libraries

A series of videos exploring the use of NIST Search Software for the identification of unknowns using tandem (MS/MS) spectra.
Other projects
Follow us
More information
WebinarsAbout usContact usTerms of use

LabRulez s.r.o., all rights reserved.