The challenges are presented below, with a brief description and the associated files. A full description of each challenge is in the "AnalyticalMethods" file, which is followed by all available peak lists. For some challenges only the MS/MS spectra are provided, the single stage MS data is left out in these cases. The same data set is also available as a single ZIP archive.

Participants are asked to submit their proposed molecular formulas (Category 1) or molecular structures (Category 2) for these challenges. Please indicate if you used automated or manual methods in the submission meta data file! See the rules for more information.

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Challenge1

The compound is a secondary metabolite isolated from Solanaceae plants. It contains one or more aromatic structures.
LCMS-IT-TOF (Shimadzu)
ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge2

The compound is a secondary metabolite isolated from Solanaceae plants. It contains aromatic structures.
LCMS-IT-TOF (Shimadzu)
ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge3

The compound is a synthetic product. It contains amide bonds.
LCMS-IT-TOF (Shimadzu)
ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge4

10 microM in methanol/water (50:50)
LTQ Orbitap Velos (Thermofisher Scientific)
nano-ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge5

10 microM in methanol/water (50:50)
LTQ Orbitap Velos (Thermofisher Scientific)
nano-ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge6

The compound was isolated from an animal tissue. The sample in organic solvent was diluted in methanol containing 10 mM ammonium acetate.
APEX-II FT-ICR (Bruker Daltonics)
ESI, negative ion mode
AnalyticalMethods MSneg MSMSneg

Challenge7

The compound was isolated from red wine. The molecular formula of the [M+H]+ ion is C75H63O30.
Xevo QTOF (Waters)
ESI, positive ion mode
AnalyticalMethods MSMSpos

Challenge8

The compound was isolated from hops, Humulus lupulus. The molecular formula of the [M+H]+ ion was C45H39O20.
Xevo QTOF (Waters)
ESI, positive ion mode
AnalyticalMethods MSMSpos

Challenge9

LTQ Orbitap Velos (Thermofisher Scientific)
nano-ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge10

LTQ Orbitap Velos (Thermofisher Scientific)
nano-ESI, positive ion mode
AnalyticalMethods MSpos MSMSpos

Challenge11

LC-IT-TOF (Shimadzu)
ESI, negative ion mode
AnalyticalMethods MSneg MSMSneg

Challenge12

LC-IT-TOF (Shimadzu)
ESI, negative ion mode
AnalyticalMethods MSneg MSMSneg

Challenge13

The compound is a natural product derivative. The molecular formula of the precursor [M+H]+ is C17H31N2O5.
AXIMA QIT (Shimadzu)
MALDI, positive ion mode
AnalyticalMethods MSMSpos

Challenge14

The compound is a natural product. The molecular formula of the precursor [M+H]+ is C21H25N2O3.
LCMS-IT-TOF (Shimadzu)
APCI, positive ion mode
AnalyticalMethods MSMSpos

Challenge15

The compound has a neutral nominal mass of 464.
Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific) Acquity UPLC and a Xevo TQ (Waters)
ESI, negative ion mode
AnalyticalMethods MSnegCE10 MSnegCE40 MSneg MSMSnegCE10 MSMSnegCE45

Challenge16

The compound has a neutral nominal mass of 361.
Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific) Acquity UPLC and a Xevo TQ (Waters)
ESI, positive ion mode
AnalyticalMethods MSposCE20 MSposCE40 MSpos MSMSposCE20 MSMSposCE40