Each RAW file contains a peak for ginkgotoxin collected from a Thermo Q Exactive mass spectrometer. This data is made available for software developers and data processing workflow testing.
MS methods were chosen to reduce the RAW file size as much as possible. MS data acquisition only occurred as ginkgotoxin eluted (2.85 - 2.07 minutes). In-source fragmentation of ginkgotoxin can be seen in data collected under positive mode. Additionally, the mass window was set to 100-200 mz, AGC target was set to 5e6, IT was set to 250 ms, and resolution was set to 17,500.
All files were collected with the same sample. All samples had identical methods, except for the MS' polarity mode (positive, negative, or switching) and if PDA data was collected. (PDA data came from a Thermo Ultimate 3000 LC)
Stephen Brockman developed the above methods and collected all data.