News
Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available! Sept. 24, 2013
The rules and challenge data pages have been updated. Sept. 2, 2013
The CASMI 2013 Challenges have been officially released! August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd! August 29, 2013
The CASMI 2012 poster will be presented in Langenau in November 2013
Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available! Sept. 24, 2013
The rules and challenge data pages have been updated. Sept. 2, 2013
The CASMI 2013 Challenges have been officially released! August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd! August 29, 2013
The CASMI 2012 poster will be presented in Langenau in November 2013
Challenge data
Here we present the LC/MS data that can be used in both
Category 1 (molecular formula) and Category 2 (molecular structure)
unless noted otherwise.
You
can download
the full set of raw data and peak lists.
The Challenge1 data was measured on a Bruker micrOTOF-Q in positive mode, promising <5ppm mass accuracy and a 12000 resolution during routine measurements. The compound was injected in a very brief gradient, around the retention time 22 sec on a Waters Acquity UPLC with acetonitrile/water.
The Challenge2 data was measured on the Bruker micrOTOF-Q in negative mode. The compound was injected in a standard gradient, and elutes at 445 sec on a Waters Acquity UPLC with acetonitrile/water.
The Challenge3 data was measured on the Bruker micrOTOF-Q in negative mode. The compound with a neutral nominal mass of 449 Da elutes at 264s in the MS1 raw data. Beware, there is a second compound eluting 2s later at m/z 481. Caveat, the compound of interest was measured with a different gradient in MS/MS, where it elutes at 244 sec on a Waters Acquity UPLC with acetonitrile/water.
Challenges 4 to 6 were measured on the Bruker micrOTOF-Q in positive mode. Several compounds were present in this biological sample, of which we pose three as challenges. Three collision energies have been combined in the MSMS data, where 10, 20 and 30eV are alternated. Here, errors should be below 5 ppm again. The MS and MSMS raw data are the same for all three challenges:
Challenges 7-9 have been been left blank. Not really on purpose, but still.
LCMS_Challenge10 elutes at 27.02 minutes in a 75 minute chromatographic run (standard measurement).Ionisation was APCI Positive mode measured on an LTQ-Orbitrap at resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2.
LCMS_Challenge11 elutes at 29.79 minutes in a ~65 minute chromatographic run (standard measurement). Ionisation was APCI Positive mode measured on an LTQ-Orbitrap at resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2 on the ions at mz=231.08 and mz=215.08. Careful: [M+H]+ or higher adducts are not present; look at the fragments.
LCMS_Challenge12 elutes at 46.89 minutes in a 75 minute chromatographic run (standard measurement). Ionisation was in APCI Positive mode on an LTQ-Oribtrap, resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2. Note: [M+H]+ is the peak at 341.1260.
LCMS_Challenge13 is a direct infusion measurement of a standard on an LTQ-Orbitrap, with ESI positive ionisation. The MS and MSMS peak lists were extracted between 0.58 and 0.89 min. We have provided peak lists for 4 MSMS experiments, more are available in the raw file.
LCMS_Challenge14 elutes at 22.62 minutes over a 55 minute chromatographic sequence. The measurement was recorded on a LTQ-Orbitrap XL with APCI positive ionisation and a resolution of 100,000 (MS). MS/MS was recorded with an isolation window of 1.5 at a resolution of 30,000 with HCD 120 and 180.
LCMS_Challenge15 elutes at 13.08 minutes over a 55 minute chromatographic run. The measurement was recorded on a LTQ-Orbitrap XL with APCI positive ionisation and a resolution of 100,000 (MS) and 30,000 (MS/MS). MS/MS was recorded with an isolation window of 1.5, with HCD 90 and 120.
LCMS_Challenge16 is a direct infusion measurement of a standard that unfortunately undergoes in source fragmentation when measured on a LTQ-Orbitrap with APCI Positive ionisation. MS was measured at 100,000 resolution, MS/MS at 60,000 with isolation window 1.3. We have given an average MS over the full measurement with the 20 most intense peaks below the neutral mass of the molecule (359.1481 Da). Two MS/MS measurements from MS peaks mz=155.05 (1.24 min) and mz=170.10 (1.55 min) are given.
Challenge 17 elutes at 9.06 minutes in a 25 minute chromatographic sequence run on an LTQ-Orbitrap in ESI positive mode. The MS was run at a resolution of 60,000. MS/MS experiments were performed with an isolation window of 2. CID measurements were recorded at low resolution (ion trap), HCD at resolution of 7,500.
The Challenge1 data was measured on a Bruker micrOTOF-Q in positive mode, promising <5ppm mass accuracy and a 12000 resolution during routine measurements. The compound was injected in a very brief gradient, around the retention time 22 sec on a Waters Acquity UPLC with acetonitrile/water.
- MS1 raw data
- MSpos_Challenge1.mzXML and as netCDF
- MS1 peak list
- MSpos_Challenge1.txt
- MS2 raw data
- MSMSpos10-30_Challenge1.mzXML
- MS2 peak list
- MSMSpos-10eV_Challenge1.txt MSMSpos-20eV_Challenge1.txt MSMSpos-30eV_Challenge1.txt
The Challenge2 data was measured on the Bruker micrOTOF-Q in negative mode. The compound was injected in a standard gradient, and elutes at 445 sec on a Waters Acquity UPLC with acetonitrile/water.
- MS1 raw data
- MSneg_Challenge2.mzXML and as netCDF
- MS1 peak list
- MSneg_Challenge2.txt
- MS2 raw data
- MSMSneg20_Challenge2.mzXML
- MS2 peak list
- MSMSneg20_Challenge2.txt
- MS1 raw data
- MSneg_Challenge2.mzXML
- MS1 peak list
- MSneg_Challenge2.txt
- MS2 raw data
- MSMSneg20_Challenge2.mzXML
- MS2 peak list
- MSMSneg20_Challenge2.txt
The Challenge3 data was measured on the Bruker micrOTOF-Q in negative mode. The compound with a neutral nominal mass of 449 Da elutes at 264s in the MS1 raw data. Beware, there is a second compound eluting 2s later at m/z 481. Caveat, the compound of interest was measured with a different gradient in MS/MS, where it elutes at 244 sec on a Waters Acquity UPLC with acetonitrile/water.
- MS1 raw data
- MSneg_Challenge3 and as netCDF
- MS1 peak list
- MSneg_Challenge3.txt
- MS2 raw data
- MSMSneg10_Challenge3 MSMSneg20_Challenge3 MSMSneg30_Challenge3 MSMSneg40_Challenge3
- MS2 peak list
- MSMSneg10_Challenge3 MSMSneg20_Challenge3 MSMSneg30_Challenge3 MSMSneg40_Challenge3
Challenges 4 to 6 were measured on the Bruker micrOTOF-Q in positive mode. Several compounds were present in this biological sample, of which we pose three as challenges. Three collision energies have been combined in the MSMS data, where 10, 20 and 30eV are alternated. Here, errors should be below 5 ppm again. The MS and MSMS raw data are the same for all three challenges:
- MS1 raw data
- MSpos_Challenge4to6 and as netCDF
- MS2 raw data
- MSMSpos_Challenge4to6
- MS1 peak list
- MSpos_Challenge4
- MS2 peak list
- MSMSpos-10ev_Challenge4 MSMSpos-20ev_Challenge4 MSMSpos-30ev_Challenge4
- MS1 peak list
- MSpos_Challenge5
- MS2 peak list
- MSMSpos-10ev_Challenge5 MSMSpos-20ev_Challenge5
- MS1 peak list
- MSpos_Challenge6
- MS2 peak list
- MSMSpos-10ev_Challenge6 MSMSpos-20ev_Challenge6 MSMSpos-30ev_Challenge6
- MS1 raw data
- MSpos_Challenge4to6. Careful: Challenge 5 is between 5 and 10ppm following recalibration.
- MS2 raw data
- MSMSpos_Challenge4to6
- MS1 peak list
- MSpos_Challenge4
- MS2 peak list
- MSMSpos-10ev_Challenge4 MSMSpos-20ev_Challenge4 MSMSpos-30ev_Challenge4
- MS1 peak list
- MSpos_Challenge5
- MS2 peak list
- MSMSpos-10ev_Challenge5 MSMSpos-20ev_Challenge5
- MS1 peak list
- MSpos_Challenge6
- MS2 peak list
- MSMSpos-10ev_Challenge6 MSMSpos-20ev_Challenge6 MSMSpos-30ev_Challenge6
Challenges 7-9 have been been left blank. Not really on purpose, but still.
LCMS_Challenge10 elutes at 27.02 minutes in a 75 minute chromatographic run (standard measurement).Ionisation was APCI Positive mode measured on an LTQ-Orbitrap at resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2.
- Raw data
- LCMS_Challenge10.mzXML
- MS1 peak list
- LCMS_Challenge10_MS.txt
- MS2 peak list
- LCMS_Challenge10_MSMS.txt
LCMS_Challenge11 elutes at 29.79 minutes in a ~65 minute chromatographic run (standard measurement). Ionisation was APCI Positive mode measured on an LTQ-Orbitrap at resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2 on the ions at mz=231.08 and mz=215.08. Careful: [M+H]+ or higher adducts are not present; look at the fragments.
- Raw data
- LCMS_Challenge11.mzXML
- MS1 peak list
- LCMS_Challenge11_MS.txt
- MS2 peak lists
- LCMS_Challenge11_MSMS215.txt LCMS_Challenge11_MSMS231.txt
LCMS_Challenge12 elutes at 46.89 minutes in a 75 minute chromatographic run (standard measurement). Ionisation was in APCI Positive mode on an LTQ-Oribtrap, resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2. Note: [M+H]+ is the peak at 341.1260.
- Raw data
- LCMS_Challenge12.mzXML
- MS1 peak list
- LCMS_Challenge12_MS.txt
- MS2 peak list
- LCMS_Challenge12_MSMS.txt
LCMS_Challenge13 is a direct infusion measurement of a standard on an LTQ-Orbitrap, with ESI positive ionisation. The MS and MSMS peak lists were extracted between 0.58 and 0.89 min. We have provided peak lists for 4 MSMS experiments, more are available in the raw file.
- Raw data
- LCMS_Challenge13.mzXML
- MS1 peak list
- LCMS_Challenge13_MS.txt
- MS2 peak lists
- LCMS_Challenge13_MSMS_45CID.txt LCMS_Challenge13_MSMS_75CID.txt LCMS_Challenge13_MSMS_45HCD.txt LCMS_Challenge13_MSMS_75HCD.txt
LCMS_Challenge14 elutes at 22.62 minutes over a 55 minute chromatographic sequence. The measurement was recorded on a LTQ-Orbitrap XL with APCI positive ionisation and a resolution of 100,000 (MS). MS/MS was recorded with an isolation window of 1.5 at a resolution of 30,000 with HCD 120 and 180.
- Raw data
- LCMS_Challenge14.mzXML
- MS1 peak list
- LCMS_Challenge14_MS.txt
- MS2 peak lists
- LCMS_Challenge14_MSMS_120HCD.txt LCMS_Challenge14_MSMS_180HCD.txt
LCMS_Challenge15 elutes at 13.08 minutes over a 55 minute chromatographic run. The measurement was recorded on a LTQ-Orbitrap XL with APCI positive ionisation and a resolution of 100,000 (MS) and 30,000 (MS/MS). MS/MS was recorded with an isolation window of 1.5, with HCD 90 and 120.
- Raw data
- LCMS_Challenge15.mzXML
- MS1 peak list
- LCMS_Challenge15_MS.txt
- MS2 peak lists
- LCMS_Challenge15_MSMS_90HCD.txt LCMS_Challenge15_MSMS_120HCD.txt
LCMS_Challenge16 is a direct infusion measurement of a standard that unfortunately undergoes in source fragmentation when measured on a LTQ-Orbitrap with APCI Positive ionisation. MS was measured at 100,000 resolution, MS/MS at 60,000 with isolation window 1.3. We have given an average MS over the full measurement with the 20 most intense peaks below the neutral mass of the molecule (359.1481 Da). Two MS/MS measurements from MS peaks mz=155.05 (1.24 min) and mz=170.10 (1.55 min) are given.
- Raw data
- LCMS_Challenge16.mzXML
- MS1 peak list
- LCMS_Challenge16_avgMS.txt
- MS2 peak lists
- LCMS_Challenge16_MSMS_25CID_155.txt LCMS_Challenge16_MSMS_60HCD_170.txt LCMS_Challenge16_MSMS_75HCD_155.txt LCMS_Challenge16_MSMS_75HCD_170.txt
Challenge 17 elutes at 9.06 minutes in a 25 minute chromatographic sequence run on an LTQ-Orbitrap in ESI positive mode. The MS was run at a resolution of 60,000. MS/MS experiments were performed with an isolation window of 2. CID measurements were recorded at low resolution (ion trap), HCD at resolution of 7,500.
- Raw data
- LCMS_Challenge17.mzML
- MS1 peak list
- LCMS_Challenge17_MS.txt
- MS2 peak lists
- LCMS_Challenge17_MSMS_35CID_LR.txt LCMS_Challenge17_MSMS_90HCD.txt