MetaboAnalyst

Annotate a single MS/MS spectrum: paste its fragments (m/z and intensity, one per line) and give the precursor m/z; the ion mode is recommended.

Annotate up to 20 MS/MS spectra from an MGF file or an MS-DIAL MSP file (up to 1 MB).

The exported summary of a SIRIUS 5 or 6 run (CSI:FingerID structures, formulas, CANOPUS classes); no SIRIUS computation runs here. About the import

Try our example data

Data	Description
SIRIUS summaries (ZIP)	SIRIUS 6 summary of the LC-MS/MS features that Rhodotorula yeast strains secrete into their medium (positive mode; formula at 15 ppm, CANOPUS and CSI:FingerID structures), as published by the Stajich lab, University of California, Riverside (github.com/stajichlab/Rhodotorula_MS2_pheno_explore, commit 278beb0; MIT licence): 79 features with a formula, 72 with a structure.

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