Structure validation: the mass spectra and retention times in GC-MS (left) and LC-MS/MS (right) were matched with chemically synthesized N-methyl-alanine standard. N-methyl-alanine was ranked at the most likely structure in MS-FINDER 2.0 with computational assigned substructures. Structure prediction: structure candidates were retrieved from MINE DB in addition to internal metabolome database, and in silico fragmented based on hydrogen rearrangement rules, bond dissociation energy, and comprehensive fragmentation rule library (including GC-EI-MS and LC-ESI-MS/MS). MSTFAd9) were obtained to verify the formula as well as to yield the number of acidic protons for LC-MS flow, between theoretical values and experimental values, the mass errors were only 1 mDa, and the isotopic ratio errors were within 1%. Formula validation: for GC-MS flow, chemical ionization data with different derivatization methods (MSTFA vs. Formula prediction: C4H9NO2 was scored and ranked at 1st in MS-FINDER 2.0 based on mass errors, isotope ratio errors, and subformula assignments. Unknown discovery: fragment ions and molecular adduct ions of BinBase ID 160842 were deconvoluted by MS-DIAL 2.0. High resolution GC-MS analytics was used for structure elucidation (left), then LC-MS/MS was applied as additional evidence line (right).
The workflow is the same as shown in Figure 3. thoroughly discussed this project and wrote the manuscript. contributed to the identification of lyso-MGMP and propofol derivatives. improved the raw data file reader in ABF conversion. synthesized the N-methyl-UMP standard compound. Please click here to perform a new search: New Chemical Search ©2007 Chemexper SPRL - Search 645216 different products from 429 chemicals suppliers. performed performance validation and program comparison for MS-DIAL 2.0 and MS-FINDER 2.0. in cheminformatics and contributed to validation of MS-FINDER. contributed biological and LC-MS studies for the identification of N-methyl-UMP. performed the sample preparation, instrumental analysis, and data processing for unknown-compound identification. developed the MS-DIAL 2.0 and MS-FINDER 2.0 programs. Yamamoto, I., Kimura, T., Tateoka, Y., Watanabe, K. In Pacific Symposium on Biocomputing 169–180 (World Scientific, 2007).įiehn, O. In Data Integration in the Life Sciences (eds. Kumari, S., Stevens, D., Kind, T., Denkert, C. Rappaport, S.M., Barupal, D.K., Wishart, D., Vineis, P.
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