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1
May, J. C. et al. Conformational Ordering of Biomolecules in the Gas Phase: Nitrogen Collision Cross Sections Measured on a Prototype High Resolution Drift Tube Ion Mobility-Mass Spectrometer. Anal. Chem. 86, 2107–2116 (2014).
2
Paglia, G. et al. Ion Mobility Derived Collision Cross Sections to Support Metabolomics Applications. Anal. Chem. 86, 3985–3993 (2014).
3
Groessl, M., Graf, S. & Knochenmuss, R. High resolution ion mobility-mass spectrometry for separation and identification of isomeric lipids. Analyst 140, 6904–6911 (2015).
4
Zhou, Z., Shen, X., Tu, J. & Zhu, Z.-J. Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry. Anal. Chem. 88, 11084–11091 (2016).
5
Hines, K. M., Herron, J. & Xu, L. Assessment of altered lipid homeostasis by HILIC-ion mobility-mass spectrometry-based lipidomics. The Journal of Lipid Research 58, 809–819 (2017).
6
Bijlsma, L. et al. Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis. Anal. Chem. 89, 6583–6589 (2017).
7
Hines, K. M., Ross, D. H., Davidson, K. L., Bush, M. F. & Xu, L. Large-Scale Structural Characterization of Drug and Drug-Like Compounds by High-Throughput Ion Mobility-Mass Spectrometry. Anal. Chem. 89, 9023–9030 (2017).
8
Stow, S. M. et al. An Interlaboratory Evaluation of Drift Tube Ion Mobility–Mass Spectrometry Collision Cross Section Measurements. Anal. Chem. 89, 9048–9055 (2017).
9
Zhou, Z., Tu, J., Xiong, X., Shen, X. & Zhu, Z.-J. LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility–Mass Spectrometry-Based Lipidomics. Anal. Chem. 89, 9559–9566 (2017).
10
Zheng, X. et al. A structural examination and collision cross section database for over 500 metabolites and xenobiotics using drift tube ion mobility spectrometry. Chem. Sci. 8, 7724–7736 (2017).
11
Hines, K. M. et al. Characterization of the Mechanisms of Daptomycin Resistance among Gram-Positive Bacterial Pathogens by Multidimensional Lipidomics. mSphere 2, 99–16 (2017).
12
Lian, R. et al. Ion mobility derived collision cross section as an additional measure to support the rapid analysis of abused drugs and toxic compounds using electrospray ion mobility time-of-flight mass spectrometry. Anal. Methods 10, 749–756 (2018).
13
Mollerup, C. B., Mardal, M., Dalsgaard, P. W., Linnet, K. & Barron, L. P. Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry. Journal of Chromatography A 1542, 82–88 (2018).
14
Righetti, L. et al. Ion mobility-derived collision cross section database: Application to mycotoxin analysis. Analytica Chimica Acta 1014, 50–57 (2018).
15
Tejada-Casado, C. et al. Collision cross section (CCS) as a complementary parameter to characterize human and veterinary drugs. Analytica Chimica Acta 1043, 52–63 (2018).
16
Nichols, C. M. et al. Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry. Anal. Chem. 90, 14484–14492 (2018).
17
Hines, K. M. & Xu, L. Lipidomic consequences of phospholipid synthesis defects in Escherichia coli revealed by HILIC-ion mobility-mass spectrometry. Chemistry and Physics of Lipids 219, 15–22 (2019).
18
Leaptrot, K. L., May, J. C., Dodds, J. N. & McLean, J. A. Ion mobility conformational lipid atlas for high confidence lipidomics. Nature Communications 1–9 (2019).
19
Blaženović, I. et al. Increasing Compound Identification Rates in Untargeted Lipidomics Research with Liquid Chromatography Drift Time–Ion Mobility Mass Spectrometry. Anal. Chem. 90, 10758–10764 (2018).
20
Tsugawa, H. et al. A lipidome atlas in MS-DIAL 4, Nat. Biotechnol., 38(10):1159-1163 (2020). doi: 10.1038/s41587-020-0531-2.
21
Poland, J. C. et al. Collision Cross Section Conformational Analyses of Bile Acids via Ion Mobility–Mass Spectrometry. Journal of the American Society for Mass Spectrometry 31, 1625–1631 (2020).
22
Dodds, J. et al. Rapid Characterization of Per- and Polyfluoroalkyl Substances (PFAS) by Ion Mobility Spectrometry−Mass Spectrometry (IMS-MS). Anal. Chem. 92, 4427-4435 (2020).
23
Celma, A. et al. Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation. Environ. Sci. Technol. 54, 15120-15131 (2020)
24
Belova, L. et al. Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples. Anal. Chem. 93, 6428–6436 (2021)
25
Ross, D. H., et al. High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites. J Am Soc Mass Spectr 33, 1061–1072 (2022).
26
EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (2024) J Am Soc Mass Spectrom, 35, 1021–1029. DOI:10.1021/jasms.4c00035
27
Baker, E. S. et al. METLIN-CCS Lipid Database: An authentic standards resource for lipid classification and identification Nat. Metab. 6, 981-982 (2024).
28
HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594
29
Song, X.-C. et al. A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials. J. Agric. Food Chem. 70, 4457–4466 (2022).
30
Nguyen, R. et al. ToxBase: A Multidimensional ToxCast Reference Database for High-Throughput Human Exposome Analysis. Environ. Sci. Technol. (2026).
31
Picache, J. A. et al. Collision Cross Section Compendium to Annotate and Predict Multi-Omic Compound Identities. Chem. Sci. 10, 983–993 (2019).
32
Hines, K. M., May, J. C., McLean, J. A. & Xu, L. Evaluation of Collision Cross Section Calibrants for Structural Analysis of Lipids by Traveling Wave Ion Mobility-Mass Spectrometry. Anal. Chem. 88, 7329–7336 (2016).
33
Dodds, J. N., May, J. C. & McLean, J. A. Investigation of the Complete Suite of the Leucine and Isoleucine Isomers: Toward Prediction of Ion Mobility Separation Capabilities. Anal. Chem. 89, 952–959 (2017).
34
May, J. C. et al. Conformational Landscapes of Ubiquitin, Cytochrome c, and Myoglobin: Uniform Field Ion Mobility Measurements in Helium and Nitrogen Drift Gas. Int. J. Mass Spectrom. 427, 79–90 (2017).
35
Nichols, C. M., May, J. C., Sherrod, S. D. & McLean, J. A. Automated Flow Injection Method for the High Precision Determination of Drift Tube Ion Mobility Collision Cross Sections. Analyst 143, 1556–1559 (2018).
36
Davis, D. E. et al. Multidimensional Separations of Intact Phase II Steroid Metabolites Utilizing LC–Ion Mobility–HRMS. Anal. Chem. 93, 10990–10998 (2021).
May, J. C. et al. Conformational Ordering of Biomolecules in the Gas Phase: Nitrogen Collision Cross Sections Measured on a Prototype High Resolution Drift Tube Ion Mobility-Mass Spectrometer. Anal. Chem. 86, 2107–2116 (2014).
2
Paglia, G. et al. Ion Mobility Derived Collision Cross Sections to Support Metabolomics Applications. Anal. Chem. 86, 3985–3993 (2014).
3
Groessl, M., Graf, S. & Knochenmuss, R. High resolution ion mobility-mass spectrometry for separation and identification of isomeric lipids. Analyst 140, 6904–6911 (2015).
4
Zhou, Z., Shen, X., Tu, J. & Zhu, Z.-J. Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry. Anal. Chem. 88, 11084–11091 (2016).
5
Hines, K. M., Herron, J. & Xu, L. Assessment of altered lipid homeostasis by HILIC-ion mobility-mass spectrometry-based lipidomics. The Journal of Lipid Research 58, 809–819 (2017).
6
Bijlsma, L. et al. Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis. Anal. Chem. 89, 6583–6589 (2017).
7
Hines, K. M., Ross, D. H., Davidson, K. L., Bush, M. F. & Xu, L. Large-Scale Structural Characterization of Drug and Drug-Like Compounds by High-Throughput Ion Mobility-Mass Spectrometry. Anal. Chem. 89, 9023–9030 (2017).
8
Stow, S. M. et al. An Interlaboratory Evaluation of Drift Tube Ion Mobility–Mass Spectrometry Collision Cross Section Measurements. Anal. Chem. 89, 9048–9055 (2017).
9
Zhou, Z., Tu, J., Xiong, X., Shen, X. & Zhu, Z.-J. LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility–Mass Spectrometry-Based Lipidomics. Anal. Chem. 89, 9559–9566 (2017).
10
Zheng, X. et al. A structural examination and collision cross section database for over 500 metabolites and xenobiotics using drift tube ion mobility spectrometry. Chem. Sci. 8, 7724–7736 (2017).
11
Hines, K. M. et al. Characterization of the Mechanisms of Daptomycin Resistance among Gram-Positive Bacterial Pathogens by Multidimensional Lipidomics. mSphere 2, 99–16 (2017).
12
Lian, R. et al. Ion mobility derived collision cross section as an additional measure to support the rapid analysis of abused drugs and toxic compounds using electrospray ion mobility time-of-flight mass spectrometry. Anal. Methods 10, 749–756 (2018).
13
Mollerup, C. B., Mardal, M., Dalsgaard, P. W., Linnet, K. & Barron, L. P. Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry. Journal of Chromatography A 1542, 82–88 (2018).
14
Righetti, L. et al. Ion mobility-derived collision cross section database: Application to mycotoxin analysis. Analytica Chimica Acta 1014, 50–57 (2018).
15
Tejada-Casado, C. et al. Collision cross section (CCS) as a complementary parameter to characterize human and veterinary drugs. Analytica Chimica Acta 1043, 52–63 (2018).
16
Nichols, C. M. et al. Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry. Anal. Chem. 90, 14484–14492 (2018).
17
Hines, K. M. & Xu, L. Lipidomic consequences of phospholipid synthesis defects in Escherichia coli revealed by HILIC-ion mobility-mass spectrometry. Chemistry and Physics of Lipids 219, 15–22 (2019).
18
Leaptrot, K. L., May, J. C., Dodds, J. N. & McLean, J. A. Ion mobility conformational lipid atlas for high confidence lipidomics. Nature Communications 1–9 (2019).
19
Blaženović, I. et al. Increasing Compound Identification Rates in Untargeted Lipidomics Research with Liquid Chromatography Drift Time–Ion Mobility Mass Spectrometry. Anal. Chem. 90, 10758–10764 (2018).
20
Tsugawa, H. et al. A lipidome atlas in MS-DIAL 4, Nat. Biotechnol., 38(10):1159-1163 (2020). doi: 10.1038/s41587-020-0531-2.
21
Poland, J. C. et al. Collision Cross Section Conformational Analyses of Bile Acids via Ion Mobility–Mass Spectrometry. Journal of the American Society for Mass Spectrometry 31, 1625–1631 (2020).
22
Dodds, J. et al. Rapid Characterization of Per- and Polyfluoroalkyl Substances (PFAS) by Ion Mobility Spectrometry−Mass Spectrometry (IMS-MS). Anal. Chem. 92, 4427-4435 (2020).
23
Celma, A. et al. Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation. Environ. Sci. Technol. 54, 15120-15131 (2020)
24
Belova, L. et al. Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples. Anal. Chem. 93, 6428–6436 (2021)
25
Ross, D. H., et al. High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites. J Am Soc Mass Spectr 33, 1061–1072 (2022).
26
EH Palm, J Engelhardt, S Tshepelevitsh, J Weiss, A Kruve (2024) J Am Soc Mass Spectrom, 35, 1021–1029. DOI:10.1021/jasms.4c00035
27
Baker, E. S. et al. METLIN-CCS Lipid Database: An authentic standards resource for lipid classification and identification Nat. Metab. 6, 981-982 (2024).
28
HB Muller, G Scholl, J Far, E de Pauw, G Eppe (2023) Anal Chem 95(48): 17586-17594
29
Song, X.-C. et al. A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials. J. Agric. Food Chem. 70, 4457–4466 (2022).
30
Nguyen, R. et al. ToxBase: A Multidimensional ToxCast Reference Database for High-Throughput Human Exposome Analysis. Environ. Sci. Technol. (2026).
31
Picache, J. A. et al. Collision Cross Section Compendium to Annotate and Predict Multi-Omic Compound Identities. Chem. Sci. 10, 983–993 (2019).
32
Hines, K. M., May, J. C., McLean, J. A. & Xu, L. Evaluation of Collision Cross Section Calibrants for Structural Analysis of Lipids by Traveling Wave Ion Mobility-Mass Spectrometry. Anal. Chem. 88, 7329–7336 (2016).
33
Dodds, J. N., May, J. C. & McLean, J. A. Investigation of the Complete Suite of the Leucine and Isoleucine Isomers: Toward Prediction of Ion Mobility Separation Capabilities. Anal. Chem. 89, 952–959 (2017).
34
May, J. C. et al. Conformational Landscapes of Ubiquitin, Cytochrome c, and Myoglobin: Uniform Field Ion Mobility Measurements in Helium and Nitrogen Drift Gas. Int. J. Mass Spectrom. 427, 79–90 (2017).
35
Nichols, C. M., May, J. C., Sherrod, S. D. & McLean, J. A. Automated Flow Injection Method for the High Precision Determination of Drift Tube Ion Mobility Collision Cross Sections. Analyst 143, 1556–1559 (2018).
36
Davis, D. E. et al. Multidimensional Separations of Intact Phase II Steroid Metabolites Utilizing LC–Ion Mobility–HRMS. Anal. Chem. 93, 10990–10998 (2021).
| ID | Name | Adduct | Structure | m/z | CCS | SMI | Type | Z | Ref | CCS Type | CCS method |
|---|---|---|---|---|---|---|---|---|---|---|---|
| CCSBASE_5687FFAAAB | Nitrofurazone | [M+Na]+ | 221.02810000000002 | 140.3 | NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | Organoheterocyclic compounds | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_CC535EAC59 | Dibutyl phosphate | [M+Na]+ | 233.09130000000002 | 167.79 | CCCCOP(=O)(O)OCCCC | Organic acids and derivatives | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_32FBEC98AC | 1-Octylpyrrolidin-2-One | [M+Na]+ | 220.167164 | 167.46 | CCCCCCCCN1CCCC1=O | Organoheterocyclic compounds | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_46CFB21EFD | Diphenyl phthalate | [M+Na]+ | 341.07840899999997 | 178.28 | O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1 | Phenylpropanoids and polyketides | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_72253121CC | Tri-P-cresyl phosphate | [M+Na]+ | 391.106946 | 196.04 | Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 | Organic acids and derivatives | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_C42A54076E | Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate | [M+Na]+ | 497.39649599999996 | 237.9 | CCCCCCCCCCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | Benzenoids | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_80FE77145A | Antioxidant 245 | [M+Na]+ | 609.3397689999999 | 238.14 | Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | Benzenoids | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_FE4D776CB4 | Antioxidant 1098 | [M+Na]+ | 659.475809 | 267.16 | CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | Benzenoids | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_144E0FF3B0 | UV-360 | [M+Na]+ | 681.388725 | 281.61 | CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1 | Benzenoids | 1 | 29 | TW | calibrated with Waters Major Mix | |
| CCSBASE_13056E9D9B | Bis(2-Ethylbutyl) Phthalate | [M+Na]+ | 357.203609 | 196.47 | CCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CC | Benzenoids | 1 | 29 | TW | calibrated with Waters Major Mix |