Collision Cross Section Database

Collision cross sections for ions of many small molecules, peptides, denatured proteins, native-like proteins, and native-like protein complexes are reported in the references below.  If you use these values in your research, please cite the appropriate publication(s), not this website.

  1. Bush, M. F.; Hall, Z.; Giles, K.; Hoyes, J.; Robinson, C. V.; Ruotolo, B. T. Collision Cross Sections of Proteins and their Complexes: a Calibration Framework and Database for Gas-Phase Structural Biology Anal. Chem. 201082, 9557-9565. (See Supporting Information Tables S2 & S3)
  2. Campuzano, I. D. G.; Bush, M. F.; Robinson, C. V.; Beaumont, C.; Richardson, K.; Kim, H.; Kim, H. I. Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross-sections Anal. Chem. 201284, 1026-1033.  (See Table 1 and Supporting Information Tables S1 & S2)
  3. Salbo, R.; Bush, M. F.; Naver, H.; Campuzano, I.; Robinson, C. V.; Pettersson, I.; Jørgensen, T. J. D.; Haselmann, K. M. Traveling-wave ion mobility mass spectrometry of protein complexes: accurate calibrated collision cross-sections of human insulin oligomers Rapid Commun. Mass Spectrom. 2012, 26, 1181–1193. (See Table 2)
  4. Bush, M. F.; Campuzano, I. D. G.; Robinson, C. V. Ion Mobility Mass Spectrometry of Peptide Ions: Effects of Drift Gas and Calibration Strategies Anal. Chem. 201284, DOI: 10.1021/ac3014498. (See Supporting Information Table S1)
This database focuses on electrospray generated ions, in particular those that preserve native-like structures, or may be useful for biomedical or pharmaceutical research. A particular strength of this database is that the collision cross sections of most ions were measure in both helium and nitrogen gases, using very similar methods. Complementary resources are available from from the Clemmer and McLean labs.

Native-Like Ions

Most native-like ions were generated by nanospray from aqueous 200 mM ammonium acetate; see Table S1 in Ref. 1 for additional details.

Notes regarding native-like oligomers of insulin: The oligomeric states of insulin depend strongly on solution conditions. See Ref. 3 for additional details regarding the generation of those ions. Although the human insulin used in Ref. 3 was provided by Novo Nordisk, human insulin sourced elsewhere, e.g., Sigma I2643, should yield similar ions.

Notes regarding native-like bovine serum albumin: Mass has been changed to 66kDa.

ProteinOrganismSourceOligomeric Statem / kDazCCS(He) / nm2CCS(N2) / nm2Ref
melittinhoney bee venomSigma M227212.835.81-3
melittinhoney bee venomSigma M227212.845.88-3
melittinhoney bee venomSigma M227212.856.13-3
insulinhumanNovo Nordisk*15.837.57-3
insulinhumanNovo Nordisk*15.847.72-3
ubiquitinbovine erythrocytesSigma U625318.649.72-3
ubiquitinbovine erythrocytesSigma U625318.659.83-3
ubiquitinbovine erythrocytesSigma U625318.6610-3
insulinhumanNovo Nordisk*212512.6-3
insulinhumanNovo Nordisk*212612.9-3
cytochrome cequine heartFluka 30396112612.414.91
cytochrome cequine heartFluka 30396112712.815.91
b-lactoglobulinbovine milkSigma L7880118716.619.51
b-lactoglobulinbovine milkSigma L7880118816.920.31
b-lactoglobulinbovine milkSigma L7880118917.8-1
insulinhumanNovo Nordisk*636924.4-3
insulinhumanNovo Nordisk*6361024.3-3
insulinhumanNovo Nordisk*6361124.4-3
b-lactoglobulinbovine milkSigma L78802371128.532.31
b-lactoglobulinbovine milkSigma L7880237122933.11
b-lactoglobulinbovine milkSigma L78802371329.634.31
transthyretinhuman plasmaSigma P17424561434.138.41
transthyretinhuman plasmaSigma P1742456153438.51
transthyretinhuman plasmaSigma P17424561633.838.81
avidinegg whiteSigma A92754641536.441.51
avidinegg whiteSigma A92754641636.441.51
avidinegg whiteSigma A92754641736.441.61
avidinegg whiteSigma A92754641836.4-1
serum albumin*bovineSigma P76561661440.944.91
serum albumin*bovineSigma P7656166154144.91
serum albumin*bovineSigma P76561661640.644.71
serum albumin*bovineSigma P76561661740.444.91
concanavalin Acanavalia ensiformisSigma C2010410319-60.61
concanavalin Acanavalia ensiformisSigma C201041032055.560.81
concanavalin Acanavalia ensiformisSigma C201041032155.560.91
concanavalin Acanavalia ensiformisSigma C201041032254.860.51
concanavalin Acanavalia ensiformisSigma C201041032354.5-1
serum amyloid Phuman serumCalBioChem 56519051252270.376.31
serum amyloid Phuman serumCalBioChem 56519051252369.7761
serum amyloid Phuman serumCalBioChem 56519051252469.374.61
serum amyloid Phuman serumCalBioChem 56519051252568.673.11
serum amyloid Phuman serumCalBioChem 56519051252668.372.81
alcohol dehydogenasesaccharomyces cerevisiaeSigma A701141432369.474.21
alcohol dehydogenasesaccharomyces cerevisiaeSigma A701141432469.474.51
alcohol dehydogenasesaccharomyces cerevisiaeSigma A701141432568.374.41
alcohol dehydogenasesaccharomyces cerevisiaeSigma A701141432667.2751
pyruvate kinaserabbit heartSigma P9136423730103-1
pyruvate kinaserabbit heartSigma P91364237311031111
pyruvate kinaserabbit heartSigma P91364237321031111
pyruvate kinaserabbit heartSigma P91364237331021101
pyruvate kinaserabbit heartSigma P91364237341021101
pyruvate kinaserabbit heartSigma P91364237351001101
serum amyloid Phuman serumCalBioChem 56519010250311041111
serum amyloid Phuman serumCalBioChem 56519010250321051121
serum amyloid Phuman serumCalBioChem 56519010250331061121
serum amyloid Phuman serumCalBioChem 56519010250341051111
serum amyloid Phuman serumCalBioChem 5651901025035107-1
glutamate dehydrogenasebovine liverSigma G7882633637-1341
glutamate dehydrogenasebovine liverSigma G78826336381281341
glutamate dehydrogenasebovine liverSigma G78826336391281341
glutamate dehydrogenasebovine liverSigma G78826336401281341
glutamate dehydrogenasebovine liverSigma G78826336411281351
glutamate dehydrogenasebovine liverSigma G7882633642128-1
glutamate dehydrogenasebovine liverSigma G7882633643128-1
GroELescherichia coliSigma C76881480165-2181
GroELescherichia coliSigma C76881480166-2201
GroELescherichia coliSigma C768814801672092201
GroELescherichia coliSigma C768814801682092191
GroELescherichia coliSigma C768814801692072191
GroELescherichia coliSigma C768814801702072181
GroELescherichia coliSigma C768814801712062191
GroELescherichia coliSigma C76881480172207-1

Denatured Proteins

NameSourcem / DazCCS(He) / nm2CCS(N2) / nm2Ref
ubiquitin (bovine erythrocytes)Sigma U62538 k7-19.11
ubiquitin (bovine erythrocytes)Sigma U62538 k8-19.91
ubiquitin (bovine erythrocytes)Sigma U62538 k916.720.91
ubiquitin (bovine erythrocytes)Sigma U62538 k1017.322.01
ubiquitin (bovine erythrocytes)Sigma U62538 k1118.023.41
ubiquitin (bovine erythrocytes)Sigma U62538 k1218.924.81
ubiquitin (bovine erythrocytes)Sigma U62538 k1319.826.01
cytochrome c (equine heart)Fluka 3039612 k13-30.81
cytochrome c (equine heart)Fluka 3039612 k1425.232.01
cytochrome c (equine heart)Fluka 3039612 k1526.033.31
cytochrome c (equine heart)Fluka 3039612 k1626.734.51
cytochrome c (equine heart)Fluka 3039612 k1727.436.01
cytochrome c (equine heart)Fluka 3039612 k1828.036.71
cytochrome c (equine heart)Fluka 3039612 k1928.737.91
cytochrome c (equine heart)Fluka 3039612 k2029.2-1
apo myoglobin (equine heart)Sigma M188217 k15-40.61
apo myoglobin (equine heart)Sigma M188217 k16-41.81
apo myoglobin (equine heart)Sigma M188217 k17-43.11
apo myoglobin (equine heart)Sigma M188217 k1835.244.41
apo myoglobin (equine heart)Sigma M188217 k1936.045.71
apo myoglobin (equine heart)Sigma M188217 k2036.847.01
apo myoglobin (equine heart)Sigma M188217 k2137.548.21
apo myoglobin (equine heart)Sigma M188217 k2238.249.21
apo myoglobin (equine heart)Sigma M188217 k2338.750.11
apo myoglobin (equine heart)Sigma M188217 k2439.250.91
apo myoglobin (equine heart)Sigma M188217 k2539.6-1
apo myoglobin (equine heart)Sigma M188217 k2640.0-1

Denatured Polyalanine

z = 1z = 2z = 3
nCCS(He) / A2CCS(N2) / A2CCS(He) / A2CCS(N2) / A2CCS(He) / A2CCS(N2) / A2Ref
389151––––4
4100166––––4
5114181––––4
6128195––––4
7141211––––4
8157228––––4
9170243––––4
10181256––––4
11194271197296––4
12206282208309––4
13217294220320––4
14228306232333––4
15––243344––4
16––255357––4
17––265369––4
18––276380––4
19––2873933384824
20––2974043484914
21––3084163615014
22––3174283735184
23––3274373865324
24––3374483995454
25––3484584125614
26––3584704255764
27––––4385924
28––––4526064
29––––4656214
30––––4796344
31––––4906494
32––––5026664
33––––5166744

Denatured Peptides

Note: for most applications, I would recommend using polyalanine (results above) to calibrate peptide ion mobility data.

NameSourcem / DazCCS(He) / nm2CCS(N2) / nm2Ref
GRGDSSigma G439149011.322.061
GRGDSSigma G439149021.392.561
SDGRGSigma S377149011.302.041
SDGRGSigma S377149021.422.591
Angiotensin fragment 1-7Waters 18600233789822.263.341
RASG-1Waters 1860023371 00022.253.311
Angiotensin IIWaters 1860023371 04622.453.351
BradykininWaters 1860023371 06022.373.441
Angiotensin IWaters 1860023371 29633.284.741
Renin substateWaters 1860023371 75833.805.221
Enolase T35Waters 1860023371 87233.805.191
Enolase T37Waters 1860023372 82734.65-1

Small Molecular Ions (z=1)

ClassNamem/zCCS(He) / A2CCS(N2) / A2Ref
Drug-LikeN-ethylaniline122.163.0124.52
Drug-Likeacetaminophen152.167.0130.42
Drug-Likealprenolol250.396.9157.52
Drug-Likeondansetron294.2105.9172.72
Drug-Likeclozapine N-oxide343.2112.5180.62
Drug-Likecolchicine400.3130.8196.22
Drug-Likeverapamil455.4142.6210.02
Drug-Likereserpine609.4178.8254.32
Quarternary Aminestetramethylammonium74.148.5107.42
Quarternary Aminestetraethylammonium130.265.9122.22
Quarternary Aminestetrapropylammonium186.388.9143.82
Quarternary Aminestetrabutylammonium242.4111.2166.02
Quarternary Aminestetrapentylammonium298.4133.5190.12
Quarternary Aminestetrahexylammonium354.5154.9214.02
Quarternary Aminestetraheptylammonium410.6174.5236.82
Quarternary Aminestetraoctylammonium466.7194.0258.32
Odd-Electronnapthalene128.159.4115.82
Odd-Electronanthracene178.173.9129.62
Odd-Electronphenanthrene178.171.9129.12
Odd-Electronpyrene202.176.4135.02
Odd-Electrontriphenylene228.183.8143.32
Odd-ElectronC60720.0122.6213.12
Odd-ElectronC70840.0135.0231.42

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