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Gas phase ion energetics data

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference
8.39 ± 0.11CTSFulton and Lyons, 1968

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Tox21 Consortium/NIST Mass Spectrometry Data Center, 2012
NIST MS number 408622

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30220.2202.Musumarra, Scarlata, et al., 1987N2, 1% se-30 on Anachrom ABS(80-100mesh); Column length: 2. m

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillarySE-302211.Schepers, Wijsbeek, et al., 198225. m/0.49 mm/1.14 «mu»m, 100. C @ 2. min, 8. K/min, 275. C @ 15. min

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
PackedOV-1012240.McLinden and Stenhouse, 1979N2, Chromosorb W; Column length: 2. m; Program: not specified
PackedSE-302214.Moffat, Stead, et al., 1974Column length: 2. m; Program: not specified

Kovats' RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
PackedCarbowax 20M3062.Moffat, Stead, et al., 1974Column length: 1. m; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-5MS2273.8Tretyakov, 201430. m/0.25 mm/0.25 «mu»m, He; Tstart: 60. C; Tend: 270. C
CapillarySPB-12209.Christ, Noomano, et al., 198830. m/0.75 mm/1.0 «mu»m, He, 10. K/min, 280. C @ 12. min; Tstart: 160. C
PackedMethyl Silicone2208.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2240.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2215.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2217.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2220.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2220.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2212.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2215.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2215.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2217.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2220.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2220.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2220.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2222.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2222.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2225.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2227.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2227.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
PackedMethyl Silicone2227.Bogusz, Wijsbeek, et al., 1985120. C @ 4. min, 7. K/min, 290. C @ 10. min
CapillaryDB-12191.Perrigo, Peel, et al., 198515. m/0.32 mm/0.25 «mu»m, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C
CapillaryDB-12191.Perrigo, Ballantyne, et al., 198415. m/0.25 mm/0.25 «mu»m, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C
CapillaryDB-12202.Perrigo, Ballantyne, et al., 198415. m/0.25 mm/0.25 «mu»m, He, 12. K/min, 280. C @ 5. min; Tstart: 120. C
CapillaryDB-12200.Perrigo, Ballantyne, et al., 198415. m/0.25 mm/0.25 «mu»m, He, 15. K/min, 280. C @ 5. min; Tstart: 120. C
CapillaryDB-12180.Perrigo, Ballantyne, et al., 198415. m/0.25 mm/0.25 «mu»m, He, 5. K/min, 280. C @ 5. min; Tstart: 120. C
CapillarySE-302174.Anderson and Stafford, 198315. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 100. C; Tend: 295. C
PackedSE-302215.Perrigo and Peel, 1981N2, Chromosorb W, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 1.8 m

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedOV-101200.2212.Dubsky, Hána, et al., 1978Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
PackedSE-302210.MHA, 9999Nitrogen, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m; Tstart: 100. C; Tend: 300. C
CapillaryDB-52176.Phillips, Logan, et al., 199015. m/0.25 mm/0.2 «mu»m, He, 10. K/min; Tstart: 185. C; Tend: 270. C
PackedOV-12190.Marozzi, Gambaro, et al., 1982Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C
PackedSE-302230.Marozzi, Gambaro, et al., 1982Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C
PackedSE-302215.Peel and Perrigo, 1976Nitrogen, Chromosorb W AW DMS (80-100 mesh), 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m
PackedSE-302215.Peel and Perrigo, 1975N2, Chromosorb W AW DMS, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.2174.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
OtherMethyl Silicone2210.Ardrey and Moffat, 1981Program: not specified
PackedOV-1012215.Dubsky, Hána, et al., 1978Nitrogen, Chromosorb G (100-120 mesh); Column length: 2. m; Program: not specified

References

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Fulton and Lyons, 1968
Fulton, A.; Lyons, L.E., The ionization energies of some phenothiazine tranquillizers and molecules of similar structure, Australian J. Chem., 1968, 21, 873. [all data]

Musumarra, Scarlata, et al., 1987
Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 1987, 11, 4, 154-163, https://doi.org/10.1093/jat/11.4.154 . [all data]

Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 1982, 27, 1, 49-60. [all data]

McLinden and Stenhouse, 1979
McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 1979, 13, 71-79, https://doi.org/10.1016/0379-0738(79)90265-2 . [all data]

Moffat, Stead, et al., 1974
Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 1974, 90, 1, 19-33, https://doi.org/10.1016/S0021-9673(01)94770-3 . [all data]

Tretyakov, 2014
Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Christ, Noomano, et al., 1988
Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 1988, 12, 2, 84-88, https://doi.org/10.1093/jat/12.2.84 . [all data]

Bogusz, Wijsbeek, et al., 1985
Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 1985, 9, 2, 49-54, https://doi.org/10.1093/jat/9.2.49 . [all data]

Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 1985, 341, 81-88, https://doi.org/10.1016/S0378-4347(00)84011-6 . [all data]

Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 1984, 17, 2, 41-49, https://doi.org/10.1080/00085030.1984.10757360 . [all data]

Anderson and Stafford, 1983
Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 5, 247-254, https://doi.org/10.1002/jhrc.1240060506 . [all data]

Perrigo and Peel, 1981
Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 1981, 19, 5, 219-226, https://doi.org/10.1093/chromsci/19.5.219 . [all data]

Dubsky, Hána, et al., 1978
Dubsky, H.; Hána, K.; Komárková, M.; Rittich, B., Pouzití kovatsovych indexu pri toxikologickych analysách, Chem. Listy, 1978, 72, 980-984. [all data]

MHA, 9999
MHA, Directorate of ForensicScience., Forensic Toxicology, 9999. [all data]

Phillips, Logan, et al., 1990
Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 1990, 13, 11, 754-758, https://doi.org/10.1002/jhrc.1240131106 . [all data]

Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 1982, 6, 4, 185-192, https://doi.org/10.1093/jat/6.4.185 . [all data]

Peel and Perrigo, 1976
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 1976, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [all data]

Peel and Perrigo, 1975
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 1975, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]


Notes

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References