Searching a particular m/z value

  1. Select ‘m/z’ in the upper left of the window
  2. Select ‘Ionization mode’, ‘Instrument type’, and ‘Species’
  3. Enter m/z value
  4. Click on search

Possible candidate LC-MS features are shown under ‘Results’, clicking on the row of a particular candidate LC-MS feature displays the MS/MS or MSn spectra, the structure when known, and the distribution of the feature’s abundance in the different organs and genotypes.

If the candidate LC-MS feature is known, and it’s structure present in the PubChem database, it’s name is displayed in blue; by clicking on the name, a connection is made to the corresponding record in the PubChem database.

Searching spectra in a particular organ or genotype

  1. Select ‘known compounds’ in the upper left of window
  2. Select ‘Ionization mode’, ‘Instrument type’, and ‘Species’
  3. Select ‘Accession’ and/or ‘Tissue’
  4. Click on search

All candidate LC-MS features are shown under ‘Results’, clicking on the row of a particular candidate LC-MS feature displays the MS/MS or MSn spectra, the structure when known, and the distribution of the feature’s abundance in the different organs and genotypes.

If the candidate LC-MS feature is known, and the structure present in the PubChem database, its name is displayed in blue; by clicking on the name, a connection is made to the corresponding record in the PubChem database.

Compound name of candidate LC-MS feature

The CID spectra of compounds of which the name (1) contains ‘PU’, (2) is mentioned between square brackets, or (3) is preceded by an exclamation mark, were not confidently elucidated.

The CID spectra of compounds of which the name contains ‘ID’ were identified by the spiking of a standard or via purification and NMR analysis

The CID spectra of compounds of which the name contains ‘AN’ and ‘KA’ were rather confidently elucidated based on the similarity to known CID spectra of the same compound class and/or, when known, by using the gas phase fragmentation rules for the compound class. Still, we cannot ascertain the linkage positions between the biochemical core structures, the stereomer and cis/trans configurations, and the location of double bonds and small substituents, such as hydroxyl and methoxyl functions, in case information is lacking for the particular biochemical compound class.