News

March 29th, 2017
The CASMI 2016 Cat 2+3 paper is out!

Jan 20th, 2017
Organisation of CASMI 2017 is underway, stay tuned!

Dec 4th, 2016
The MS1 peak lists for Category 2+3 have been added for completeness.

May 6th, 2016
The winners and full results are available.

April 25th, 2016
The solutions are public now.

April 18th, 2016
The contest is closed now, the results are fantastic and will be opened soon!

April 9th, 2016
All teams who submit before the deadline April 11th will be allowed to update the submission until Friday 15th.

February 12th, 2016
New categories 2 and 3 and data for automatic methods released. 10 new challenges in category 1.

January 25th, 2016
E. Schymanski and S. Neumann joined the organising team, additional contest data coming soon.

January 11th, 2016
New CASMI 2016 raw data files are available.


Challenge Solutions Category 2+3
Please use the tabs above to navigate to the solutions for Category 1.

The information is also available as CSV for download

ChallengeName Compound Structure
Challenge-001 5-Aminonaphthalene-2-sulfonic acid
C10H9NO3S
PubChem: 8408
ChemSpider: 8101
Challenge-002 2,7-Naphthalenedisulfonic acid
C10H8O6S2
PubChem: 66707
ChemSpider: 60073
Challenge-003 1-Naphthol-5-sulfonic acid
C10H8O4S
PubChem: 67025
ChemSpider: 60378
Challenge-004 Clopyralid
C6H3Cl2NO2
PubChem: 15553
ChemSpider: 14797
Challenge-005 Azathioprine
C9H7N7O2S
PubChem: 2265
ChemSpider: 2178
Challenge-006 N-Acetyl Mesalazine
C9H9NO4
PubChem: 65512
ChemSpider: 58958
Challenge-007 Captopril
C9H15NO3S
PubChem: 44093
ChemSpider: 40130
Challenge-008 4-Methylumbelliferyl glucuronide
C16H16O9
PubChem: 2733792
ChemSpider: 2015562
Challenge-009 Clothianidin
C6H8ClN5O2S
PubChem: 213027
ChemSpider: 184723
Challenge-010 2-Benzothiazolesulfonic acid
C7H5NO3S2
PubChem: 30647
ChemSpider: 28443
Challenge-011 Fluconazole
C13H12F2N6O
PubChem: 3365
ChemSpider: 3248
Challenge-012 Labetalol
C19H24N2O3
PubChem: 3869
ChemSpider: 3734
Challenge-013 7-Hydroxymethotrexat
C20H22N8O6
PubChem: 5385077
ChemSpider: 4532295
Challenge-014 4-Fluorobenzoylpropionic acid
C10H9FO3
PubChem: 101359
ChemSpider: 91589
Challenge-015 N4-Acetylsulfamethoxazole
C12H13N3O4S
PubChem: 65280
ChemSpider: 58771
Challenge-016 Domperidone
C22H24ClN5O2
PubChem: 3151
ChemSpider: 3039
Challenge-017 Sulfadimethoxine
C12H14N4O4S
PubChem: 5323
ChemSpider: 5132
Challenge-018 4-Methylumbelliferyl sulfate
C10H8O6S
PubChem: 84843
ChemSpider: 76536
Challenge-019 Omeprazole
C17H19N3O3S
PubChem: 4594
ChemSpider: 4433
Challenge-020 Monoethyl phthalate
C10H10O4
PubChem: 75318
ChemSpider: 67856
Challenge-021 Enalapril
C20H28N2O5
PubChem: 5388962
ChemSpider: 4534998
Challenge-022 4-Bromophenol
C6H5BrO
PubChem: 7808
ChemSpider: 13842573
Challenge-023 2-Hydroxycarbamazepine
C15H12N2O2
PubChem: 34312
ChemSpider: 31608
Challenge-024 Vardenafil
C23H32N6O4S
PubChem: 110634
ChemSpider: 99300
Challenge-025 Raloxifene
C28H27NO4S
PubChem: 5035
ChemSpider: 4859
Challenge-026 4'-Bromacetanilide
C8H8BrNO
PubChem: 7683
ChemSpider: 7399
Challenge-027 2,2',4,4'-Tetrahydroxybenzophenone
C13H10O5
PubChem: 8571
ChemSpider: 8253
Challenge-028 Ethylparaben
C9H10O3
PubChem: 8434
ChemSpider: 13846749
Challenge-029 4-Iodphenol
C6H5IO
PubChem: 10894
ChemSpider: 10432
Challenge-030 Mebendazole
C16H13N3O3
PubChem: 4030
ChemSpider: 3890
Challenge-031 2,4-Dichlorophenol
C6H4Cl2O
PubChem: 8449
ChemSpider: 8140
Challenge-032 6-Ethoxy-2-mercaptobenzothiazole
C9H9NOS2
PubChem: 719344
ChemSpider: 627838
Challenge-033 4,4'-Thiodiphenol
C12H10O2S
PubChem: 17570
ChemSpider: 16612
Challenge-034 Estrone-3-(beta-D-glucuronide)
C24H30O8
PubChem: 115255
ChemSpider: 103124
Challenge-035 Propylparaben
C10H12O3
PubChem: 7175
ChemSpider: 6907
Challenge-036 Propoxycarbazone
C15H18N4O7S
PubChem: 177355
ChemSpider: 154427
Challenge-037 2,4-Dichlorophenoxyacetic acid
C8H6Cl2O3
PubChem: 1486
ChemSpider: 1441
Challenge-038 Telmisartan
C33H30N4O2
PubChem: 65999
ChemSpider: 59391
Challenge-039 Monoisobutyl phthalate
C12H14O4
PubChem: 92272
ChemSpider: 83306
Challenge-040 MCPA
C9H9ClO3
PubChem: 7204
ChemSpider: 6935
Challenge-041 Monobenzyl phthalate
C15H12O4
PubChem: 31736
ChemSpider: 29430
Challenge-042 2,4-Dibromphenol
C6H4Br2O
PubChem: 12005
ChemSpider: 11510
Challenge-043 2-Hydroxyanthraquinone
C14H8O3
PubChem: 11796
ChemSpider: 11303
Challenge-044 Pravastatin
C23H36O7
PubChem: 54687
ChemSpider: 49398
Challenge-045 Alizarin
C14H8O4
PubChem: 6293
ChemSpider: 6056
Challenge-046 9-Anthracenecarboxylic acid
C15H10O2
PubChem: 2201
ChemSpider: 2116
Challenge-047 Diphenyl phosphate
C12H11O4P
PubChem: 13282
ChemSpider: 12722
Challenge-048 Thyroxine
C15H11I4NO4
PubChem: 853
ChemSpider: 830
Challenge-049 Dichlorprop
C9H8Cl2O3
PubChem: 8427
ChemSpider: 8120
Challenge-050 Candesartan
C24H20N6O3
PubChem: 2541
ChemSpider: 2445
Challenge-051 Flutamide
C11H11F3N2O3
PubChem: 3397
ChemSpider: 3280
Challenge-052 Procymidone
C13H11Cl2NO2
PubChem: 36242
ChemSpider: 33326
Challenge-053 Nitrendipin
C18H20N2O6
PubChem: 4507
ChemSpider: 4351
Challenge-054 Purpurin
C14H8O5
PubChem: 6683
ChemSpider: 6431
Challenge-055 Diflubenzuron
C14H9ClF2N2O2
PubChem: 37123
ChemSpider: 34065
Challenge-056 Celecoxib
C17H14F3N3O2S
PubChem: 2662
ChemSpider: 2562
Challenge-057 Bosentan
C27H29N5O6S
PubChem: 104865
ChemSpider: 94651
Challenge-058 Fipronil desulfinyl
C12H4Cl2F6N4
PubChem: 22673275
ChemSpider: 11542895
Challenge-059 Estrone-3-sulfate
C18H22O5S
PubChem: 699
ChemSpider: 679
Challenge-060 Diclofenac
C14H11Cl2NO2
PubChem: 3033
ChemSpider: 2925
Challenge-061 Glibenclamide
C23H28ClN3O5S
PubChem: 3488
ChemSpider: 3368
Challenge-062 Indometacin
C19H16ClNO4
PubChem: 3715
ChemSpider: 3584
Challenge-063 Atorvastatin
C33H35FN2O5
PubChem: 60823
ChemSpider: 54810
Challenge-064 Fipronil sulfide
C12H4Cl2F6N4S
PubChem: 9953940
ChemSpider: 8129550
Challenge-065 Glimepiride
C24H34N4O5S
PubChem: 3476
ChemSpider: 3357
Challenge-066 Bifenox free acid
C13H7Cl2NO5
PubChem: 148653
ChemSpider: 131044
Challenge-067 Perfluorohexanoic acid
C6HF11O2
PubChem: 67542
ChemSpider: 60864
Challenge-068 Chlorothalonil-4-hydroxy
C8HCl3N2O
PubChem: 34217
ChemSpider: 31530
Challenge-069 Triclocarban
C13H9Cl3N2O
PubChem: 7547
ChemSpider: 7266
Challenge-070 Acid Orange 7 (free acid)
C16H12N2O4S
PubChem: 100958454
ChemSpider: 21535662
Challenge-071 Tetrabromobisphenol A
C15H12Br4O2
PubChem: 6618
ChemSpider: 6366
Challenge-072 Perfluorooctanesulfonamide
C8H2F17NO2S
PubChem: 69785
ChemSpider: 62984
Challenge-073 Pentabromphenol
C6HBr5O
PubChem: 11852
ChemSpider: 11359
Challenge-074 Flufenoxuron
C21H11ClF6N2O3
PubChem: 91766
ChemSpider: 82863
Challenge-075 Hexachlorophene
C13H6Cl6O2
PubChem: 3598
ChemSpider: 3472
Challenge-076 Tetrachlorosalicylanilide
C13H7Cl4NO2
PubChem: 14385
ChemSpider: 13743
Challenge-077 Tetrachlorosalicylanilide
C13H7Cl4NO2
PubChem: 124579
ChemSpider: 110942
Challenge-078 6:2 Fluorotelomer sulfonic acid
C8H5F13O3S
PubChem: 119688
ChemSpider: 106865
Challenge-079 Monensin
C36H62O11
PubChem: 28263
ChemSpider: 26293
Challenge-080 Perfluorodecanoic acid
C10HF19O2
PubChem: 9555
ChemSpider: 9181
Challenge-081 Dodecylbenzenesulfonic acid
C18H30O3S
PubChem: 8485
ChemSpider: 8172
Challenge-082 Cyromazine
C6H10N6
PubChem: 47866
ChemSpider: 43550
Challenge-083 4-(Dimethylamino)pyridine
C7H10N2
PubChem: 14284
ChemSpider: 13646
Challenge-084 Creatinine
C4H7N3O
PubChem: 588
ChemSpider: 568
Challenge-085 Benzimidazole
C7H6N2
PubChem: 5798
ChemSpider: 5593
Challenge-086 Cyclohexylamine
C6H13N
PubChem: 7965
ChemSpider: 7677
Challenge-087 2-Nitrobenzamide
C7H6N2O3
PubChem: 11876
ChemSpider: 11178542
Challenge-088 Carbendazim
C9H9N3O2
PubChem: 25429
ChemSpider: 23741
Challenge-089 Methyl pyrazine 2-carboxylate
C6H6N2O2
PubChem: 72662
ChemSpider: 65523
Challenge-090 2-Mercaptobenzimidazole
C7H6N2S
PubChem: 707035
ChemSpider: 616466
Challenge-091 N-Acetyl Mesalazine
C9H9NO4
PubChem: 65512
ChemSpider: 58958
Challenge-092 2'-Methylacetanilide
C9H11NO
PubChem: 8443
ChemSpider: 10298354
Challenge-093 Terbuthylazine-2-hydroxy
C9H17N5O
PubChem: 5151089
ChemSpider: 4324299
Challenge-094 Ambroxol
C13H18Br2N2O
PubChem: 2132
ChemSpider: 2047
Challenge-095 Phenyltetrazole
C7H6N4
PubChem: 87425
ChemSpider: 78860
Challenge-096 Captopril
C9H15NO3S
PubChem: 44093
ChemSpider: 40130
Challenge-097 PHIP
C13H12N4
PubChem: 1530
ChemSpider: 1476
Challenge-098 Desloratadine
C19H19ClN2
PubChem: 124087
ChemSpider: 110575
Challenge-099 Ondansetron
C18H19N3O
PubChem: 4595
ChemSpider: 4434
Challenge-100 Melperon
C16H22FNO
PubChem: 15387
ChemSpider: 14646
Challenge-101 1-(3-carboxypropyl)-3,7-dimethylxanthine
C11H14N4O4
PubChem: 151419
ChemSpider: 133451
Challenge-102 4-Nitroquinoline-1-oxide
C9H6N2O3
PubChem: 5955
ChemSpider: 5740
Challenge-103 Cinnamamide
C9H9NO
PubChem: 5273472
ChemSpider: 4437896
Challenge-104 2-Benzothiazolesulfonic acid
C7H5NO3S2
PubChem: 30647
ChemSpider: 28443
Challenge-105 Risperidone
C23H27FN4O2
PubChem: 5073
ChemSpider: 4895
Challenge-106 7-Hydroxymethotrexat
C20H22N8O6
PubChem: 5385077
ChemSpider: 4532295
Challenge-107 Bisphenol S
C12H10O4S
PubChem: 6626
ChemSpider: 6374
Challenge-108 Domperidone
C22H24ClN5O2
PubChem: 3151
ChemSpider: 3039
Challenge-109 Pentoxifylline
C13H18N4O3
PubChem: 4740
ChemSpider: 4578
Challenge-110 Triamcinolone
C21H27FO6
PubChem: 5544
ChemSpider: 5343
Challenge-111 Ziprasidone
C21H21ClN4OS
PubChem: 60854
ChemSpider: 54841
Challenge-112 Promethazin
C17H20N2S
PubChem: 4927
ChemSpider: 4758
Challenge-113 3,4-Dichloroaniline
C6H5Cl2N
PubChem: 7257
ChemSpider: 13860720
Challenge-114 Imazalil
C14H14Cl2N2O
PubChem: 37175
ChemSpider: 34116
Challenge-115 Raloxifene
C28H27NO4S
PubChem: 5035
ChemSpider: 4859
Challenge-116 4'-Bromacetanilide
C8H8BrNO
PubChem: 7683
ChemSpider: 7399
Challenge-117 Duloxetine
C18H19NOS
PubChem: 60835
ChemSpider: 54822
Challenge-118 Azelastine
C22H24ClN3O
PubChem: 2267
ChemSpider: 2180
Challenge-119 6-Bromo-2(1H)-quinolinone
C9H6BrNO
PubChem: 12378943
ChemSpider: 10691564
Challenge-120 Dodemorph
C18H35NO
PubChem: 61899
ChemSpider: 55760
Challenge-121 Bendiocarb
C11H13NO4
PubChem: 2314
ChemSpider: 2224
Challenge-122 Furosemide
C12H11ClN2O5S
PubChem: 3440
ChemSpider: 3322
Challenge-123 Tris(2-chloroethyl)phosphate
C6H12Cl3O4P
PubChem: 8295
ChemSpider: 7994
Challenge-124 Anastrozole
C17H19N5
PubChem: 2187
ChemSpider: 2102
Challenge-125 Benzylidenacetone
C10H10O
PubChem: 15909
ChemSpider: 15120
Challenge-126 2-(4-Morpholinyl)benzothiazole
C11H12N2OS
PubChem: 77901
ChemSpider: 70292
Challenge-127 Diphenylsulfoxide
C12H10OS
PubChem: 13679
ChemSpider: 13090
Challenge-128 Diphenylsulfone
C12H10O2S
PubChem: 31386
ChemSpider: 29117
Challenge-129 N-Cyclohexyl-2-benzothiazol-amine
C13H16N2S
PubChem: 591790
ChemSpider: 514454
Challenge-130 Bifonazol
C22H18N2
PubChem: 2378
ChemSpider: 2287
Challenge-131 5-Methyl-1-(propan-2-yl)-1H-indole-2,3dione
C12H13NO2
PubChem: 2145522
ChemSpider: 1606080
Challenge-132 Clotrimazole
C22H17ClN2
PubChem: 2812
ChemSpider: 2710
Challenge-133 Ioperamide
C29H33ClN2O2
PubChem: 3955
ChemSpider: 3818
Challenge-134 N-Butylbenzenesulfonamide
C10H15NO2S
PubChem: 19241
ChemSpider: 18156
Challenge-135 Hexa(methoxymethyl)melamine
C15H30N6O6
PubChem: 62479
ChemSpider: 56259
Challenge-136 6-Ethoxy-2-mercaptobenzothiazole
C9H9NOS2
PubChem: 719344
ChemSpider: 627838
Challenge-137 Cetirizine
C21H25ClN2O3
PubChem: 2678
ChemSpider: 2577
Challenge-138 Propoxycarbazone
C15H18N4O7S
PubChem: 177355
ChemSpider: 154427
Challenge-139 Metazachlor
C14H16ClN3O
PubChem: 49384
ChemSpider: 44885
Challenge-140 Benzophenone-4
C14H12O6S
PubChem: 19988
ChemSpider: 18829
Challenge-141 Diethyl phthalate
C12H14O4
PubChem: 6781
ChemSpider: 13837303
Challenge-142 Temazepam
C16H13ClN2O2
PubChem: 5391
ChemSpider: 5198
Challenge-143 Hydrocortisonacetate
C23H32O6
PubChem: 5744
ChemSpider: 5542
Challenge-144 N,N-Dimethyldodecylamine N-oxide
C14H31NO
PubChem: 15433
ChemSpider: 14688
Challenge-145 Losartan
C22H23ClN6O
PubChem: 3961
ChemSpider: 3824
Challenge-146 Bupirimate
C13H24N4O3S
PubChem: 38884
ChemSpider: 35588
Challenge-147 Miconazole
C18H14Cl4N2O
PubChem: 4189
ChemSpider: 4044
Challenge-148 Mycophenolic acid
C17H20O6
PubChem: 446541
ChemSpider: 393865
Challenge-149 Parathion-methyl
C8H10NO5PS
PubChem: 4130
ChemSpider: 3987
Challenge-150 Tamoxifen
C26H29NO
PubChem: 2733526
ChemSpider: 2015313
Challenge-151 Clopidogrel
C16H16ClNO2S
PubChem: 2806
ChemSpider: 2704
Challenge-152 Ethofumesate
C13H18O5S
PubChem: 33360
ChemSpider: 30816
Challenge-153 Diphenylphosphate
C12H11O4P
PubChem: 13282
ChemSpider: 12722
Challenge-154 2-Morpholinothiobenzothiazole
C11H12N2OS2
PubChem: 7619
ChemSpider: 7337
Challenge-155 Norethindrone
C20H26O2
PubChem: 4536
ChemSpider: 4377
Challenge-156 Candesartan
C24H20N6O3
PubChem: 2541
ChemSpider: 2445
Challenge-157 Ethyl-4-dimethylaminobenzoate
C11H15NO2
PubChem: 25127
ChemSpider: 23472
Challenge-158 Fenthion
C10H15O3PS2
PubChem: 3346
ChemSpider: 3229
Challenge-159 Diallyl phthalate
C14H14O4
PubChem: 8560
ChemSpider: 8242
Challenge-160 Iminostilbene
C14H11N
PubChem: 9212
ChemSpider: 8857
Challenge-161 Gestoden
C21H26O2
PubChem: 2999
ChemSpider: 2892
Challenge-162 Anthrone
C14H10O
PubChem: 7018
ChemSpider: 6751
Challenge-163 7-Diethylamino-4-methylcoumarin
C14H17NO2
PubChem: 7050
ChemSpider: 6783
Challenge-164 Ebastin
C32H39NO2
PubChem: 3191
ChemSpider: 3079
Challenge-165 Drospirenone
C24H30O3
PubChem: 12803450
ChemSpider: 11266927
Challenge-166 Flavone
C15H10O2
PubChem: 10680
ChemSpider: 10230
Challenge-167 Canrenone
C22H28O3
PubChem: 319260
ChemSpider: 282625
Challenge-168 Chlorpropham
C10H12ClNO2
PubChem: 2728
ChemSpider: 2627
Challenge-169 Triadimenol
C14H18ClN3O2
PubChem: 41368
ChemSpider: 37749
Challenge-170 Nitrendipin
C18H20N2O6
PubChem: 4507
ChemSpider: 4351
Challenge-171 2-Methylnaphtho(1,2-d)thiazole
C12H9NS
PubChem: 75892
ChemSpider: 68397
Challenge-172 Norgestrel
C21H28O2
PubChem: 4542
ChemSpider: 4383
Challenge-173 Nonivamide
C17H27NO3
PubChem: 2998
ChemSpider: 2891
Challenge-174 Cyproterone
C22H27ClO3
PubChem: 3015
ChemSpider: 2907
Challenge-175 9-Acetylanthracene
C16H12O
PubChem: 69911
ChemSpider: 63106
Challenge-176 Valsartan
C24H29N5O3
PubChem: 60846
ChemSpider: 54833
Challenge-177 Fluoxastrobin
C21H16ClFN4O5
PubChem: 11048796
ChemSpider: 9223963
Challenge-178 Michler's ketone
C17H20N2O
PubChem: 7031
ChemSpider: 6764
Challenge-179 Diflubenzuron
C14H9ClF2N2O2
PubChem: 37123
ChemSpider: 34065
Challenge-180 9-Acetylphenanthren
C16H12O
PubChem: 74868
ChemSpider: 67432
Challenge-181 Bosentan
C27H29N5O6S
PubChem: 104865
ChemSpider: 94651
Challenge-182 Celecoxib
C17H14F3N3O2S
PubChem: 2662
ChemSpider: 2562
Challenge-183 Dydrogesterone
C21H28O2
PubChem: 9051
ChemSpider: 8699
Challenge-184 Medroxyprogesterone
C22H32O3
PubChem: 541103
ChemSpider: 471209
Challenge-185 Glibenclamide
C23H28ClN3O5S
PubChem: 3488
ChemSpider: 3368
Challenge-186 Pirimiphos-methyl
C11H20N3O3PS
PubChem: 34526
ChemSpider: 31773
Challenge-187 Fenoxycarb
C17H19NO4
PubChem: 51605
ChemSpider: 46739
Challenge-188 Megestrol-17-acetate
C24H32O4
PubChem: 11683
ChemSpider: 11192
Challenge-189 Picoxystrobin
C18H16F3NO4
PubChem: 53394839
ChemSpider: 26469327
Challenge-190 Atorvastatin
C33H35FN2O5
PubChem: 60823
ChemSpider: 54810
Challenge-191 Medroxyprogesteroneacetate
C24H34O4
PubChem: 6279
ChemSpider: 6043
Challenge-192 Glimepiride
C24H34N4O5S
PubChem: 3476
ChemSpider: 3357
Challenge-193 Tris(1,3-dichlorisopropyl)phosphate (TDCPP)
C9H15Cl6O4P
PubChem: 26177
ChemSpider: 24388
Challenge-194 Chlorfenvinphos
C12H14Cl3O4P
PubChem: 5377784
ChemSpider: 4526760
Challenge-195 Pyrazophos
C14H20N3O5PS
PubChem: 26033
ChemSpider: 24247
Challenge-196 Lauryl diethanolamide
C16H33NO3
PubChem: 8430
ChemSpider: 8123
Challenge-197 10-Azabenzo[a]pyrene
C19H11N
PubChem: 12435805
ChemSpider: 19953113
Challenge-198 Tri-isobutyl phosphate
C12H27O4P
PubChem: 31355
ChemSpider: 29088
Challenge-199 Lauric isopropanolamide
C15H31NO2
PubChem: 9903249
ChemSpider: 8078903
Challenge-200 Acid Orange 7 (free acid)
C16H12N2O4S
PubChem: 100958454
ChemSpider: 21535662
Challenge-201 Fenofibrate
C20H21ClO4
PubChem: 3339
ChemSpider: 3222
Challenge-202 Pendimethalin
C13H19N3O4
PubChem: 38479
ChemSpider: 35265
Challenge-203 Ethion
C9H22O4P2S4
PubChem: 3286
ChemSpider: 3171
Challenge-204 Tricresylphosphate
C21H21O4P
PubChem: 6527
ChemSpider: 21106216
Challenge-205 Dicyclohexyl phthalate
C20H26O4
PubChem: 6777
ChemSpider: 6519
Challenge-206 Flufenoxuron
C21H11ClF6N2O3
PubChem: 91766
ChemSpider: 82863
Challenge-207 Abietic acid
C20H30O2
PubChem: 10569
ChemSpider: 10127
Challenge-208 Orlistat
C29H53NO5
PubChem: 3034010
ChemSpider: 2298564