These challenges are used in Category 2 and 3.

Challenges 46-243

These challenges are all natural products, Challenges 46-131 are measured in negative mode and Challenges 132-243 in positive mode.

Challenge data

challenges-046-243-msms-tsv.zip
challenges-046-243-msms-mgf.zip

Analytical conditions

Challenge compounds were acquired on a Waters HDMS SYNAPT quadrupole/time-of-flight mass spectrometer using electrospray ionization in MS^E mode, with the ultra performance liquid chromatography (UPLC) column connected online to a photodiode array detector and then to the MS detector. Typical mass accuracy was <6 ppm in both positive and negative ionization modes, however, some low intensity ions are outside of these mass error limits. The collision energy was set to 4 eV for low-energy function and to 10–30 eV ramp for the high-energy function in the positive ion mode (15–35 eV in the negative ion mode). Scan time for each function was set to 0.25 s.

Chromatographic Method:

A 100×2.1-mm i.d., 1.7-μm UPLC BEH C18 column (Waters) was used for chromatographic separation. The mobile phase consisted of 0.1% formic acid in acetonitrile: water [5:95, (vol/vol); phase A] and 0.1% formic acid (vol/vol) in acetonitrile (phase B).

The linear gradient was from 100 to 72% phase A over 22 min, from 72 to 0% phase A over 14 min, then held at 100% phase B for further 2min; and then returned to the initial conditions (100% phase A) in 0.5min and conditioning at 100% phase A for 1.5min. A divert valve (Rheodyne) excluded 1.0 and 38 min from the injection.