Hexanoic acid, 2-methylpropyl ester

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Mass spectrum (electron ionization)

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

Spectrum

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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 Japan AIST/NIMC Database- Spectrum MS-NW- 906
NIST MS number 228836

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Gas Chromatography

Go To: Top, 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-30100.1135.Chastrette, Heintz, et al., 1974N2, Chromosorb W AW (60-80 mesh); Column length: 3. m
PackedSE-30150.1131.Germaine and Haken, 1969Celite 560; Column length: 3.7 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP Sil 5 CB1144.Kaul and Vats, 19985. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 280. C
CapillaryCP Sil 5 CB1133.Kaul and Vats, 19985. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 280. C
CapillaryDB-11138.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11138.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11138.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11139.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M100.1347.Chastrette, Heintz, et al., 1974Chromosorb WAW (60-80 mesh); Column length: 3. m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1351.Umano, Shoji, et al., 1986N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryCarbowax 20M1347.Tressl, Friese, et al., 1978He, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 70. C; Tend: 190. C

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

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Column type Active phase I Reference Comment
CapillaryCP Sil 5 CB1152.Heinrich, Pfeifhofer, et al., 200250. m/0.25 mm/0.15 μm, H2, 40. C @ 3. min, 4. K/min; Tend: 300. C
CapillaryCP Sil 5 CB1140.Pino, Marbot, et al., 200250. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillarySPB-11136.Larráyoz, Addis, et al., 200130. m/0.32 mm/4. μm, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min
CapillaryCP Sil 5 CB1137.Pino, Marbot, et al., 200150. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryDB-51149.Moio, Piombino, et al., 200030. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-51149.Moio, Piombino, et al., 200030. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-51149.Moio and Addeo, 199830. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C

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

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Column type Active phase I Reference Comment
CapillaryVF-5MS1144.Carasek and Pawliszyn, 200630. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C
CapillaryVF-5MS1144.Carasek and Pawliszyn, 200630. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1356.Kourkoutas, Elmore, et al., 200660. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 250. C
CapillaryZB-Wax1347.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min
CapillaryAT-Wax1343.Pino, Marbot, et al., 200260. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryAT-Wax1346.Pino, Marbot, et al., 200160. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryDB-Wax1347.Cha, Kim, et al., 199860. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1153.Pino, Marquez, et al., 201030. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 240. C @ 10. min
CapillaryHP-5 MS1148.Forero, Quijano, et al., 200830. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min
CapillaryDB-11133.Kumazawa, Itobe, et al., 200830. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C
CapillaryDB-51150.Fan and Qian, 200630. m/0.32 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min
CapillaryDB-51154.Fan and Qian, 2006, 230. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-51150.Fan and Qian, 200530. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 250. C @ 5. min
CapillaryOV-1011140.Camciuc, Bessière, et al., 199850. m/0.22 mm/1. μm, He, 100. C @ 1. min, 1. K/min; Tend: 220. C
CapillaryOV-11140.Schreyen, Dirinck, et al., 1979N2, 1. K/min; Column length: 183. m; Column diameter: 0.762 mm; Tstart: 0. C; Tend: 230. C

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups1144.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1152.Robinson, Adams, et al., 2012Program: not specified
CapillaryHP-5 MS1156.Pino, Marquez, et al., 201030. m/0.32 mm/0.25 μm, Helium; Program: not specified
CapillaryBPX-51153.Ortiz, Echeverra, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min)
CapillarySE-301119.Liu, Liang, et al., 2007Program: not specified
CapillarySE-301140.Vinogradov, 2004Program: not specified
CapillaryHP-51143.Jordán, Goodner, et al., 200230. m/0.25 mm/0.25 μm; Program: not specified
CapillaryHP-51148.Jordán, Goodner, et al., 200230. m/0.25 mm/0.25 μm; Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax CB1353.Alves, da Penha, et al., 201230. m/0.25 mm/0.25 μm, Helium, 2. K/min, 150. C @ 5. min; Tstart: 50. C
CapillaryDB-Wax1356.Kumazawa, Itobe, et al., 200830. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C
CapillaryDB-Wax1373.Fan and Qian, 200630. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min
CapillaryDB-Wax1355.Fan and Qian, 2006, 230. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-Wax1353.Jiang and Kubota, 2004He, 60. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 220. C
CapillaryDB-Wax1353.Jiang and Kubota, 2004He, 60. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 220. C
CapillaryDB-Wax1357.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryCarbowax 20M1346.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1350.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1346.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1350.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP1399.Ortiz, Echeverra, et al., 200950. m/0.20 mm/0.33 μm, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min)
CapillaryDB-Wax1348.Rowan, Hunt, et al., 200920. m/0.18 mm/0.18 μm, Helium; Program: 35 0C (1 min) 2/9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min)
CapillaryCarbowax 20M1350.Vinogradov, 2004Program: not specified

References

Go To: Top, 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.

Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention, Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]

Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3 . [all data]

Kaul and Vats, 1998
Kaul, V.K.; Vats, S.K., Essential oil composition of Bothriochloa pertusa and phyletic relationship in aromatic grasses, Biochem. Syst. Ecol., 1998, 26, 3, 347-356, https://doi.org/10.1016/S0305-1978(97)00103-8 . [all data]

Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040 . [all data]

Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031 . [all data]

Umano, Shoji, et al., 1986
Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T., Volatile constituents of peel of quince fruit, Cydonia oblonga Miller, J. Agric. Food Chem., 1986, 34, 4, 593-596, https://doi.org/10.1021/jf00070a003 . [all data]

Tressl, Friese, et al., 1978
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 1978, 26, 6, 1422-1426, https://doi.org/10.1021/jf60220a037 . [all data]

Heinrich, Pfeifhofer, et al., 2002
Heinrich, G.; Pfeifhofer, H.W.; Stabentheiner, E.; Sawidis, T., Glandular hairs of Sigesbeckia jorullensis Kunth (Asteraceae): morphology, histochemistry and composition of essential oil, Ann. Bot. Rome, 2002, 89, 4, 459-469, retrieved from http://www.aob.oupjournals.org, https://doi.org/10.1093/aob/mcf062 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i . [all data]

Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3 . [all data]

Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r . [all data]

Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 2000, 67, 2, 273-285, https://doi.org/10.1017/S0022029900004106 . [all data]

Moio and Addeo, 1998
Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 1998, 65, 2, 317-333, https://doi.org/10.1017/S0022029997002768 . [all data]

Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942 . [all data]

Kourkoutas, Elmore, et al., 2006
Kourkoutas, D.; Elmore, J.S.; Mottram, D.S., Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons, Food Chem., 2006, 97, 1, 95-102, https://doi.org/10.1016/j.foodchem.2005.03.026 . [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991 . [all data]

Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D., Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages, Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028 . [all data]

Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913 . [all data]

Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269 . [all data]

Fan and Qian, 2006
Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t . [all data]

Fan and Qian, 2006, 2
Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621 . [all data]

Fan and Qian, 2005
Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors, J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k . [all data]

Camciuc, Bessière, et al., 1998
Camciuc, M.; Bessière, J.M.; Vilarem, G.; Gaset, A., Volatile components in okra seed coat, Phytochemistry, 1998, 48, 2, 311-315, https://doi.org/10.1016/S0031-9422(97)01127-8 . [all data]

Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I., Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples, J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576 . [all data]

Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038 . [all data]

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

Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p . [all data]

Alves, da Penha, et al., 2012
Alves, V.C.C.; da Penha, M.F.A.; Pinto, N. deO.F.; Garruti, D. dosS., Volatile compounds profile of Musa FHIA 02: an option to counter losses by Black Sigatoka, Nat. Prod. J., 2012, 5, 55-60. [all data]

Jiang and Kubota, 2004
Jiang, L.; Kubota, K., Differences in the volatile components and their odor characteristics of green and ripe fruits and dried pericarp of Japanese pepper (Xanthoxylum piperitum DC.), J. Agric. Food Chem., 2004, 52, 13, 4197-4203, https://doi.org/10.1021/jf030663a . [all data]

Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s . [all data]

Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid) in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]

Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023 . [all data]

Rowan, Hunt, et al., 2009
Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D., Profiling fruit volatiles in the progeny of a Royal Gala x Granny Smith apple (Malus x domestica) cross, J. Agr. Food Chem., 2009, 57, 17, 7953-7961, https://doi.org/10.1021/jf901678v . [all data]


Notes

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