MyCompoundID MS/MS Search and DnsID through Web-based Applications

• Author / Creator

  tang, chenqu

• The MS/MS spectrum of a compound can be manually interpreted to understand its
  structure. However, given the fact that manual interpretation of fragmentation spectra is time-intensive and often impractical, libraries containing spectra information have been developed to provide reliable source of metabolite identification.
  In this work, by applying in silico fragmentation approach, a predicted MS/MS spectrum of a compound was created by compiling a list of fragment ions generated based on chemical bond cleavage of the compound structure. We develop a MS/MS search program which allows a user to search an experimental MS/MS data against our MyCompoundID database which contains 383,000 simulated MS/MS compounds for spectral match. A search program, DnsID, has been developed in MyCompoundID for automated identification of dansyl labeled metabolites. These methods allow user to narrow down the candidate-list which generated from MS search into one or a few unique structures.

• Subjects / Keywords

  • MS/MS spectrum
  • Retention time
  • Metabolites

• Graduation date

  Fall 2015

• Type of Item

  Thesis

• Degree

  Master of Science

• DOI

  https://doi.org/10.7939/R36Q1SV1J

• License

  This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.