Fig. 3: Novel acylcarnitine reference spectra obtained using the nearest neighbor suspect spectral library. | Nature Communications

Fig. 3: Novel acylcarnitine reference spectra obtained using the nearest neighbor suspect spectral library.

From: Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics

Fig. 3

Reference MS/MS spectra are indicated by ★. a Reference MS/MS spectrum for hexanoylcarnitine originally included in the GNPS community spectral libraries. b Nearest neighbor suspects related to hexanoylcarnitine. Annotations based on expert interpretation are: hexanoylcarnitine derived from a C6:1 fatty acid (unknown location of the double bond), benzoylcarnitine, and dodecanedioylcarnitine. c Nearest neighbor suspects related to hexanoylcarnitine for 3-hydroxybutyrylcarnitine and 3-hydroxyhexanoylcarnitine (bottom) confirmed against commercial standards (top). The suspect MS/MS spectra show a very high cosine similarity of 0.9988 and 0.9927 to the reference MS/MS spectra for 3-hydroxybutyrylcarnitine and 3-hydroxyhexanoylcarnitine, respectively.

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