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MacCoss - CCS Library

Targeted MS Experiment

 
METLIN-CCS: an ion mobility spectrometry collision cross-section database
Permanent Link: https://panoramaweb.org/ccs-library.url Share
Baker ES, Hoang C, Uritboonthai W, Heyman HM, Pratt B, MacCoss M, MacLean B, Plumb R, Aisporna A, Siuzdak G. METLIN-CCS: an ion mobility spectrometry collision cross section database. Nat Methods. 2023 Nov 6. doi: 10.1038/s41592-023-02078-5. Epub ahead of print. PMID: 37932399.
  • SpikeIn: No
  • Keywords: small molecule, collision cross-section, CCS, ion mobility spectrometry, IMS
  • Lab head: Michael MacCoss Submitter: Michael MacCoss
Abstract
Ion mobility spectrometry (IMS) and the corresponding calculated collision cross-section (CCS) values have emerged as an important resource for small-molecule characterization in biochemical research. We have developed a METLIN-CCS database that includes CCS values derived from IMS data for over 27,000 molecular standards representing 79 chemical classes. METLIN-CCS provides CCS values measured in triplicate in both positive and negative ionization modes, yielding multiple ion types (for example, [M+H]+, [M+Na]+ and [M–H]–). With over 185,000 CCS values, the METLIN-CCS database is a unique resource for small-molecule characterization and IMS-based machine learning. Here we provide all the compounds and their CSS values in a Skyline template document that will facilitate analysis in a Skyline-centric workflow.
Created on 10/30/23, 2:50 PM

CCS Library

 
The CCS values of the molecules in the METLIN-CCS database can be downloaded as a template Skyline document. The target list in the document can be refined to include the targets of interest in a new experiment.
The table below contains the CCS values of all the molecules in the document. It can also be downloaded as a CSV file: ccs_library_v2.csv

CCS Values

 
({[(2,4,6-trimethylphenyl)carbamoyl]methyl}carbamoyl)methyl 1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylateC25H37N3O5[M-H]220.48
({[(2,4,6-trimethylphenyl)carbamoyl]methyl}carbamoyl)methyl 1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylateC25H37N3O5[M+H]214.54
({[(2,4,6-trimethylphenyl)carbamoyl]methyl}carbamoyl)methyl 1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylateC25H37N3O5[M+Na]217.97
({[(2-chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 2-{[1,1'-biphenyl]-4-yl}acetateC25H23ClN2O4[M-H]210.46
({[(2-chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 2-{[1,1'-biphenyl]-4-yl}acetateC25H23ClN2O4[M+Na]201.79
({[(2-chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 4'-hydroxy-[1,1'-biphenyl]-4-carboxylateC24H21ClN2O5[M-H]202.73
({[(2-chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 4'-hydroxy-[1,1'-biphenyl]-4-carboxylateC24H21ClN2O5[M+H]222.67
({[(2-chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 4'-hydroxy-[1,1'-biphenyl]-4-carboxylateC24H21ClN2O5[M+Na]220.22
({[(4-fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 2-(4-fluorobenzenesulfonamido)-3-hydroxybutanoateC21H23F2N3O7S[M-H]205.98
({[(4-fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 2-(4-fluorobenzenesulfonamido)-3-hydroxybutanoateC21H23F2N3O7S[M+H]216.56
({[(4-fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 2-(4-fluorobenzenesulfonamido)-3-hydroxybutanoateC21H23F2N3O7S[M+Na]217.32
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl (2S)-1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carboxylateC25H23FN2O5S[M-H]200.98
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl (2S)-1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carboxylateC25H23FN2O5S[M+H]206.87
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl (2S)-1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carboxylateC25H23FN2O5S[M+Na]210.8
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 1,3-thiazole-4-carboxylateC18H14N2O3S[M-H]175.57
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 1,3-thiazole-4-carboxylateC18H14N2O3S[M+H]179.44
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 1,3-thiazole-4-carboxylate(IMS_DIMER)C18H14N2O3S[M+Na]256.66
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(cyclohexylformamido)acetateC23H26N2O4[M-H]191.97
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(cyclohexylformamido)acetateC23H26N2O4[M+H]196.37
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(cyclohexylformamido)acetateC23H26N2O4[M+Na]194.81
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(furan-2-ylformamido)propanoateC22H20N2O5[M-H]188.08
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(furan-2-ylformamido)propanoateC22H20N2O5[M+H]191.33
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(furan-2-ylformamido)propanoateC22H20N2O5[M+Na]190.61
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(thiophene-2-sulfonamido)acetateC20H18N2O5S2[M-H]193.41
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(thiophene-2-sulfonamido)acetateC20H18N2O5S2[M+H]195.0
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-(thiophene-2-sulfonamido)acetateC20H18N2O5S2[M+Na]197.9
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2,3-dimethoxybenzoateC23H21NO5[M-H]193.36
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2,3-dimethoxybenzoateC23H21NO5[M+H]191.65
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2,3-dimethoxybenzoateC23H21NO5[M+Na]192.59
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2,5-dichlorobenzoateC21H15Cl2NO3[M-H]183.71
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2,5-dichlorobenzoateC21H15Cl2NO3[M+H]190.82
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-methoxy-4-(methylsulfanyl)benzoateC23H21NO4S[M-H]189.69
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-methoxy-4-(methylsulfanyl)benzoateC23H21NO4S[M+Na]199.31
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-methylpent-2-enoateC20H21NO3[M-H]179.92
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-methylpent-2-enoate(IMS_DIMER)C20H21NO3[M+H]265.44
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-phenylbutanoateC24H23NO3[M-H]194.33
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-phenylbutanoateC24H23NO3[M+H]184.17
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 2-phenylbutanoateC24H23NO3[M+Na]186.78
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(2-ethoxyphenyl)propanoateC25H25NO4[M-H]195.55
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(2-ethoxyphenyl)propanoateC25H25NO4[M+H]196.11
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(2-ethoxyphenyl)propanoateC25H25NO4[M+Na]192.01
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(dimethylamino)benzoateC23H22N2O3[M-H]188.69
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(dimethylamino)benzoateC23H22N2O3[M+H]197.24
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(methylsulfamoyl)benzoateC22H20N2O5S[M-H]200.87
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(methylsulfamoyl)benzoateC22H20N2O5S[M+H]201.0
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-(methylsulfamoyl)benzoateC22H20N2O5S[M+Na]194.51
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3,4-diethoxybenzoateC25H25NO5[M-H]198.45
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3,4-diethoxybenzoateC25H25NO5[M+H]211.38
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3,4-diethoxybenzoateC25H25NO5[M+Na]209.34
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-methyl-4-oxophthalazine-1-carboxylateC24H19N3O4[M-H]189.39
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-methyl-4-oxophthalazine-1-carboxylateC24H19N3O4[M+H]196.53
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 3-methyl-4-oxophthalazine-1-carboxylateC24H19N3O4[M+Na]200.45
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylateC23H22N2O4[M-H]189.38
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylateC23H22N2O4[M+Na]198.5
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 5-methylpyrazine-2-carboxylateC20H17N3O3[M-H]179.98
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 5-methylpyrazine-2-carboxylateC20H17N3O3[M+H]181.97
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 5-methylpyrazine-2-carboxylate(IMS_DIMER)C20H17N3O3[M+Na]264.51
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylateC22H19N5O3[M-H]185.34
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylateC22H19N5O3[M+H]190.08
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylateC22H19N5O3[M+Na]209.16
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl benzoateC21H17NO3[M-H]178.97
({[1,1'-biphenyl]-2-yl}carbamoyl)methyl benzoate(IMS_DIMER)C21H17NO3[M+Na]255.19
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetateC21H20N4O3[M-H]201.92
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetateC21H20N4O3[M+H]196.31
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetateC21H20N4O3[M+Na]205.22
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-(furan-2-yl)prop-2-enoateC21H17NO4[M+H]186.85
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-(furan-2-yl)prop-2-enoateC21H17NO4[M+Na]198.74
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylateC20H18N2O4[M+H]173.99
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylateC20H18N2O4[M+Na]195.51
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-acetamidoadamantane-1-carboxylateC27H30N2O4[M-H]225.29
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-acetamidoadamantane-1-carboxylateC27H30N2O4[M+H]215.92
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-acetamidoadamantane-1-carboxylateC27H30N2O4[M+Na]220.49
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-aminopyrazine-2-carboxylateC19H16N4O3[M+H]189.5
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-hydroxyadamantane-1-carboxylateC25H27NO4[M+H]205.29
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 3-hydroxyadamantane-1-carboxylateC25H27NO4[M+Na]212.72
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 5,6-dihydro-1,4-dioxine-2-carboxylateC19H17NO5[M-H]194.61
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 5,6-dihydro-1,4-dioxine-2-carboxylateC19H17NO5[M+H]180.61
({[1,1'-biphenyl]-4-yl}carbamoyl)methyl 5,6-dihydro-1,4-dioxine-2-carboxylateC19H17NO5[M+Na]191.18
({[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}(cyclopropyl)carbamoyl)methyl pyrrolidine-1-carbodithioateC19H21ClN4O2S2[M-H]201.31
({[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}(cyclopropyl)carbamoyl)methyl pyrrolidine-1-carbodithioateC19H21ClN4O2S2[M+H]197.49
({[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}(cyclopropyl)carbamoyl)methyl pyrrolidine-1-carbodithioateC19H21ClN4O2S2[M+Na]204.26
({1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}methyl)(methyl){[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amineC24H26ClN5O[M-H]214.97
({1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}methyl)(methyl){[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amineC24H26ClN5O[M+H]195.14
({1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}methyl)(methyl){[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amineC24H26ClN5O[M+Na]200.15
({1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}methyl)(pyridin-3-ylmethyl)amineC19H21ClN4[M+H]170.51
({2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}carbamoyl)methyl 2-methylpropanoateC20H20N2O6[M-H]192.0
({2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}carbamoyl)methyl 2-methylpropanoateC20H20N2O6[M+Na]193.38
({2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}carbamoyl)methyl 2-methylpropanoate(IMS_DIMER)C20H20N2O6[M+H]265.42
({2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}carbamoyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylateC24H20N6O6[M-H]209.13
({2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}carbamoyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylateC24H20N6O6[M+H]206.74
({2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}carbamoyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylateC24H20N6O6[M+Na]209.73
({2-[2-(2,6-dimethoxybenzoyloxy)acetamido]ethyl}carbamoyl)methyl 2,6-dimethoxybenzoateC24H28N2O10[M-H]221.3
({3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(4-fluorophenyl)ethyl]amineC18H16F3N3O2[M-H]181.02
({3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(4-fluorophenyl)ethyl]amineC18H16F3N3O2[M+H]184.09
({3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(4-fluorophenyl)ethyl]amineC18H16F3N3O2[M+Na]176.42
({4-[ethyl(isopropyl)amino]phenyl}carbamoyl)methyl 5-methylthiophene-2-carboxylateC19H24N2O3S[M-H]200.62
({4-[ethyl(isopropyl)amino]phenyl}carbamoyl)methyl 5-methylthiophene-2-carboxylateC19H24N2O3S[M+H]198.63
({4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)methyl 2,5-dimethylfuran-3-carboxylateC22H19NO6[M-H]200.98
(1,3-benzothiazol-2-ylmethyl)[(4,5-dimethoxy-2-methylphenyl)methyl]methylamineC19H22N2O2S[M-H]184.81
(1,3-benzothiazol-2-ylmethyl)[(4,5-dimethoxy-2-methylphenyl)methyl]methylamineC19H22N2O2S[M+H]180.68