The peak lists for Challenges 1 to 9 can be downloaded in one zip file.

Please note the additional Challenges 10-19 below!

Challenge 1 and 2

The challenges 1 and 2 data were acquired on a Agilent 6540 QTOF, with an expected <5ppm mass accuracy and 20000 resolution during routine measurements. Two compounds of interest are located at 5.29 and 7.82 min respectively with a m/z ([M+H]+) of 387.94.

MS data files

BV32_2.mzML

BV32_2.d.zip

MS peak lists

MS1 peak list (challenge 1)

MS2 peak list (challenge 1)

MS1 peak list (challenge 2)

MS2 peak list (challenge 2)

Challenge 3

The challenge 3 data were acquired on a Agilent 6540 QTOF, with an expected <5ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 15.23 min with a m/z ([M+H]+) of 343.13.

MS data files

CR24_2.mzML

CR24_2.d.zip

MS peak lists

MS1 peak list

MS2 peak list

Challenge 4

The challenge 4 data were acquired on a Agilent 6540 QTOF, with an expected <5ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 13.087 min with a m/z ([M+H]+) of 480.27.

MS data files

SL333T_2.mzML

SL333T_2.d.zip

MS peak lists

MS1 peak list

MS2 peak list

Challenge 5

The challenge 5 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 1.09 min with an ionized molecule at m/z ([M+H]+) 547.23.

MS data files

CASMI_11012016_15.mzXML

CASMI_11012016_15.raw.zip

MS peak lists

MS1 peak list

MS2 peak list

Challenge 6 and 7

The challenge 6 and 7 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. Two compounds of interest are located at 1.42 and 1.92 min respectively with a m/z ([M+H]+) of 387.94.

MS data files

CASMI_11012016_16.mzXML

CASMI_11012016_16.raw.zip

MS peak lists

MS1 peak list (challenge 6)

MS2 peak list (challenge 6)

MS1 peak list (challenge 7)

MS2 peak list (challenge 7)

Challenge 8

The challenge 8 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 3.66 min with an ionized molecule at m/z ([M+H]+) 480.27.

MS data files

CASMI_11012016_19.mzXML

CASMI_11012016_19.raw.zip

MS peak lists

MS1 peak list

MS2 peak list

Challenge 9

The challenge 9 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 1.39 min with an ionized molecule at m/z ([M+H]+) 395.19.

MS data files

CASMI_11012016_14.mzXML

CASMI_11012016_14.raw.zip

MS peak lists

MS1 peak list

MS2 peak list

Challenges 10-19

Challenges 10-19 were acquired on a Q Exactive Plus Orbitrap from Thermo Scientific, with <5 ppm mass accuracy and MS/MS resolution of 35,000 using electrospray ionisation. This data is a subset of natural products, endogenous metabolites and one synthetic hormone from the Category 2-3 data; for further acquisition details see here. Challenges 10-14 are in positive mode, as [M+H]+. Challenges 15-19 are negative mode, as [M-H]-.

MS peak lists

Challenges10to19_MS1.zip contains MS1 spectra extracted with Xcalibur

Challenges10to14_pos_txt.zip and Challenges10to14_pos_mgf.zip

Challenges15to19_neg_txt.zip and Challenges15to19_neg_mgf.zip

Challenge	PRECURSOR_MZ	ION_MODE	RT	nPeaks	link
Challenge-10	114.0662	POSITIVE	0.412	6	Challenge-10.mzML
Challenge-11	195.0804	POSITIVE	11.341	19	Challenge-11.mzML
Challenge-12	223.0754	POSITIVE	11.465	16	Challenge-12.mzML
Challenge-13	345.2424	POSITIVE	12.203	118	Challenge-13.mzML
Challenge-14	303.2319	POSITIVE	14.844	31	Challenge-14.mzML
Challenge-15	445.1868	NEGATIVE	10.067	8	Challenge-15.mzML
Challenge-16	239.0350	NEGATIVE	10.874	7	Challenge-16.mzML
Challenge-17	775.6794	NEGATIVE	11.088	4	Challenge-17.mzML
Challenge-18	255.0299	NEGATIVE	11.840	4	Challenge-18.mzML
Challenge-19	669.4219	NEGATIVE	14.973	9	Challenge-19.mzML

Firefox users will have to right-click the link and chose "Save link as ..." to download the mzML, otherwise it will be opened in a browser window.