Ethanone, 1-(2-thienyl)-

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Gas phase ion energetics data

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

Data compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference
9.20 ± 0.05EILinda, Marino, et al., 1971

Gas Chromatography

Go To: Top, Gas phase ion energetics data, 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
CapillarySPB-1100.1061.Misharina, Beletsky, et al., 199460. m/0.32 mm/0.25 μm
CapillarySE-30100.1058.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 μm, He
CapillaryOV-101100.1060.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 μm, He
PackedApiezon M130.1084.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedApiezon M130.1084.Golovnya, Garbuzov, et al., 1978Chromosorb W, AW/DMS; Column length: 2.1 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 40M100.1731.Golovnya, Misharina, et al., 199250. m/0.32 mm/0.25 μm, He

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

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Column type Active phase I Reference Comment
CapillaryDB-11051.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryDB-11051.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryDB-51085.Dreher, Rouseff, et al., 200360. m/0.25 mm/0.25 μm, He, 7. K/min; Tstart: 40. C; Tend: 275. C
CapillaryBPX-51121.Bredie, Mottram, et al., 200250. m/0.32 mm/0.5 μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
CapillaryBPX-51112.Ames, Guy, et al., 200150. m/0.32 mm/0.5 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min
CapillaryDB-11053.Kim, 200160. m/0.32 mm/1. μm, He, 40. C @ 5. min, 2. K/min; Tend: 220. C
CapillaryBP-51092.Whitfield and Mottram, 20014. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 60. C; Tend: 250. C
CapillaryBP-51092.Whitfield and Mottram, 1999He, 60. C @ 5. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 250. C
CapillaryBPX-51116.Aaslyng, Elmore, et al., 199850. m/0.32 mm/0.50 μm, He, 4. K/min; Tstart: 40. C; Tend: 280. C
CapillaryDB-51090.Madruga and Mottram, 199830. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
CapillarySPB-11055.Misharina, Beletsky, et al., 199460. m/0.32 mm/0.25 μm, 8. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011060.Misharina, Golovnya, et al., 199350. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011069.Misharina, Golovnya, et al., 199350. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011052.Misharina, Golovnya, et al., 199350. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011058.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011050.Misharina, Golovnya, et al., 199250. m/0.31 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11049.Zhang and Ho, 199160. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C
CapillaryDB-11052.Zhang and Ho, 1991, 260. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C
CapillaryOV-1011085.Misharina, Vitt, et al., 1986He, 40. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS1101.Elmore, Mottram, et al., 200060. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C
CapillaryBPX-51107.Elmore, Mottram, et al., 199950. m/0.32 mm/0.5 μm, He; Program: 0C(5min) => 40C/min => 40C(2min) => 4C/min => 280C
CapillarySE-541090.Hofmann and Schieberle, 199830. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 50C(5min) => 6C/min => 230C(15min)
CapillarySE-541090.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min)
CapillarySE-541090.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min)
CapillaryDB-51086.Mottram and Whitfield, 1995He; Column length: 50. m; Column diameter: 0.32 mm; Program: 0C => 60C/min => 60C (5min) => 4C/min => 250C

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

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1763.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB1769.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryDB-Wax1785.Dreher, Rouseff, et al., 200330. m/0.25 mm/0.5 μm, 7. K/min; Tstart: 40. C; Tend: 275. C
CapillarySupelcowax-101782.Chung, Yung, et al., 200260. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillarySupelcowax-101782.Chung, Yung, et al., 200160. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryCarbowax 40M1735.Golovnya, Misharina, et al., 199250. m/0.32 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryCP-WAX 57CB1777.Whitfield, Mottram, et al., 1988He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-WAX 57CB1777.Whitfield, Mottram, et al., 1988He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryFFAP1771.Hofmann and Schieberle, 199830. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 60C(5min) => 6C/min => 230C(15min)
CapillaryCP-Wax 52CB1773.Madruga and Mottram, 199850. m/0.32 mm/0.21 μm; Program: 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min)
CapillaryFFAP1740.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min)
CapillaryFFAP1740.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11067.Tai and Ho, 199860. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C
CapillaryDB-11066.Yu, Wu, et al., 199460. m/0.25 mm/1.0 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-11041.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11043.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11049.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1095.Xu, He, et al., 2010Program: 40 0C 20 0C/min -> 60 0C (5 min) 4 0C/min -> 250 0C
CapillarySE-301051.Vinogradov, 2004Program: not specified
CapillarySE-301069.Vinogradov, 2004Program: not specified
CapillaryMethyl Silicone1058.Misharina, 1995Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1762.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryCarbowax 20M1725.Shibamoto and Russell, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1760.Vinogradov, 2004Program: not specified

References

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

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

Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S., A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization, J. Chem. Soc. B, 1971, 1585. [all data]

Misharina, Beletsky, et al., 1994
Misharina, T.A.; Beletsky, I.V.; Golovnya, R.V., Chromatographic and IR characteristics of methyl-, formyl-, and acetyl-substituted furans and thiophenes, Russ. Chem. Bull. (Engl. Transl.), 1994, 43, 1, 64-69, https://doi.org/10.1007/BF00699137 . [all data]

Golovnya, Misharina, et al., 1992
Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 1992, 34, 9/10, 497-501, https://doi.org/10.1007/BF02290243 . [all data]

Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]

Golovnya, Garbuzov, et al., 1978
Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 1978, 11, 2271-2274. [all data]

Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039 . [all data]

Dreher, Rouseff, et al., 2003
Dreher, J.G.; Rouseff, R.L.; Naim, M., GC-olfactometric characterization of aroma volatiles from the thermal degradation of thiamin in model orange juice, J. Agric. Food Chem., 2003, 51, 10, 3097-3102, https://doi.org/10.1021/jf034023j . [all data]

Bredie, Mottram, et al., 2002
Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 2002, 50, 5, 1118-1125, https://doi.org/10.1021/jf0111662 . [all data]

Ames, Guy, et al., 2001
Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 2001, 49, 4, 1885-1894, https://doi.org/10.1021/jf0012547 . [all data]

Kim, 2001
Kim, J.S., Einfluss der Temperatur beim Rösten von Sesam auf Aroma und antioxidative Eigenschaften des Öls, PhD Thesis, Technischen Universität Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151. [all data]

Whitfield and Mottram, 2001
Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 2001, 49, 2, 816-822, https://doi.org/10.1021/jf0008644 . [all data]

Whitfield and Mottram, 1999
Whitfield, F.B.; Mottram, D.S., Investigation of the reaction between 4-hydroxy-5-methyl-3(2H)-furanone and cysteine or hydrogen sulfide at pH 4.5, J. Agric. Food Chem., 1999, 47, 4, 1626-1634, https://doi.org/10.1021/jf980980v . [all data]

Aaslyng, Elmore, et al., 1998
Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 1998, 46, 12, 5225-5231, https://doi.org/10.1021/jf9806816 . [all data]

Madruga and Mottram, 1998
Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 1998, 9, 3, 261-271, https://doi.org/10.1590/S0103-50531998000300010 . [all data]

Misharina, Golovnya, et al., 1993
Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1993, 42, 7, 1167-1170, https://doi.org/10.1007/BF00701998 . [all data]

Misharina, Golovnya, et al., 1992
Misharina, T.A.; Golovnya, R.V.; Artamonova, M.P.; Zhuravskaya, N.K., Identification of volatile components of a model system with meat aroma, Zh. Anal. Khim., 1992, 47, 850-857. [all data]

Zhang and Ho, 1991
Zhang, Y.; Ho, C.-T., Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione, J. Agric. Food Chem., 1991, 39, 6, 1145-1148, https://doi.org/10.1021/jf00006a031 . [all data]

Zhang and Ho, 1991, 2
Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 1991, 39, 4, 760-763, https://doi.org/10.1021/jf00004a029 . [all data]

Misharina, Vitt, et al., 1986
Misharina, T.A.; Vitt, S.V.; Golovnya, R.V.; Belikov, V.M., The use of chemical modification for combined chromatographic-mass spectrometric identification of isomeric thiophene and furan substances, Zh. Anal. Khim., 1986, 61, 10, 1876-1881. [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 2000, 55, 2, 149-159, https://doi.org/10.1016/S0309-1740(99)00137-0 . [all data]

Elmore, Mottram, et al., 1999
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles, J. Agric. Food Chem., 1999, 47, 4, 1619-1625, https://doi.org/10.1021/jf980718m . [all data]

Hofmann and Schieberle, 1998
Hofmann, T.; Schieberle, P., Identification of key aroma compounds generated from cysteine and carbohydrates under roasting conditions, Z. Lebensm. Unters. Forsch. A, 1998, 207, 3, 229-236, https://doi.org/10.1007/s002170050324 . [all data]

Hofmann and Schieberle, 1997
Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 1997, 45, 3, 898-906, https://doi.org/10.1021/jf960456t . [all data]

Mottram and Whitfield, 1995
Mottram, D.S.; Whitfield, F.B., Volatile compounds from the reaction of cysteine, ribose, and phospholipid in low-moisture systems, J. Agric. Food Chem., 1995, 43, 4, 984-988, https://doi.org/10.1021/jf00052a027 . [all data]

Mahadevan and Farmer, 2006
Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 2006, 54, 19, 7242-7250, https://doi.org/10.1021/jf061102x . [all data]

Chung, Yung, et al., 2002
Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 2002, 35, 1, 43-53, https://doi.org/10.1016/S0963-9969(01)00107-7 . [all data]

Chung, Yung, et al., 2001
Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 2001, 49, 1, 192-202, https://doi.org/10.1021/jf000692a . [all data]

Whitfield, Mottram, et al., 1988
Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 1988, 42, 3, 261-272, https://doi.org/10.1002/jsfa.2740420309 . [all data]

Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t . [all data]

Yu, Wu, et al., 1994
Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 1994, 42, 4, 1005-1009, https://doi.org/10.1021/jf00040a032 . [all data]

Flath, Matsumoto, et al., 1989
Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 1989, 37, 3, 814-819, https://doi.org/10.1021/jf00087a053 . [all data]

Xu, He, et al., 2010
Xu, H.; He, W.; Liu, X.; Gao, Y., Effect of pressure on the Maillard reaction between ribose and cysteine in supercritical carbon dioxide, Czech J. Food Sci., 2010, 28, 3, 192-201. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Misharina, 1995
Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52. [all data]

Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046 . [all data]

Shibamoto and Russell, 1977
Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 1977, 25, 1, 109-112, https://doi.org/10.1021/jf60209a054 . [all data]


Notes

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