The Challenge

In the following we present some real-world data, and show the hypothetical submission by Joe User. Although this example is for LC/MS data (Challenges 1 and 2), the formats are applicable to the GC/MS data too (Challenges 3 and 4).

The example challenge data was measured on a Bruker micrOTOF-Q, promising <5ppm mass accuracy and a 12000 resolution during routine measurements. We have truncated the files around the retention time 319.5 sec, where the [M+H]+ of the unknown compound elutes during a 20 minute gradient on a Waters Acquity UPLC with acetonitrile/water. Careful, there is something else eluting at 323 sec!

MS1 raw data

MSpos_Challenge0.mzData

MS1 peaklist

MSpos_Challenge0.txt

MS2 raw data

MSMSpos_Challenge0.mzData

MS2 peaklist

MSMSpos_Challenge0.txt

The Solution

What you will only know for this example data (so far!) is that it was measured from Chelidonine. A very similar spectrum is available from MassBank as accession PB005903.

Use the submenus above to browse the solutions.