Benzothiazole
- Formula: C7H5NS
- Molecular weight: 135.186
- IUPAC Standard InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
- CAS Registry Number: 95-16-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Benzosulfonazole; Vangard BT; 1-Thia-3-azaindene; o-2857; USAF ek-4812; Benzothiazol; 1,3-Benzothiazole
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Normal alkane RI, non-polar column, custom temperature program
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-5 MS | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | HP-5 | ZB-5 |
Column length (m) | 15. | 25. | 30. | ||
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.17 | 0.25 | ||
Program | 35 0C (6 min) 5 0C/min -> 150 0C 10 0C/min -> 280 0C (3 min) | not specified | not specified | 60 0C (5 min) 4 0C/min -> 220 0C 11 0C/min -> 280 0C (15 min) | 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min) |
I | 1216. | 1244. | 1245. | 1223. | 1231. |
Reference | Nadaf, Halimi, et al., 2012 | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Custer, 2009 | de Simon, Estruelas, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | HP-5 MS | HP-5 | HP-5 | HP-1 |
Column length (m) | 30. | 30. | 30. | 30. | 50. |
Carrier gas | Helium | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.33 |
Program | 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C | 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C | 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) | not specified | 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min) |
I | 1228. | 1230. | 1227. | 1234. | 1185. |
Reference | Xie, Sun, et al., 2008 | Xie, Sun, et al., 2008 | Zhao, Li, et al., 2008 | Zhao, Li, et al., 2008 | Barra, Baldovini, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | CP Sil 8 CB | DB-1 | DB-1 | HP-5 MS |
Column length (m) | 30. | 30. | 20. | 20. | 30. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.18 | 0.18 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.18 | 0.18 | 0.25 |
Program | 40 0C (2 min) 110 0C (2 min) 3 0C/min -> 170 0C (2 min) 4 0C/min -> 220 0C (2 min) 10 0C/min -> 260 0C (5 min) | 50C(3min) => 3C/min => 100C => 2.7C/min => 140C => 2.4C/min => 180C => 6C/min => 250C | not specified | not specified | 40 0C (3 min) 2 0C/min -> 150 0C 20 0C/min -> 220 0C (5 min) |
I | 1224. | 1228. | 1187. | 1190. | 1216. |
Reference | Dou, Li, et al., 2007 | Meekijjaroenroj, Bessière, et al., 2007 | Chantreau, Rochat, et al., 2006 | Chantreau, Rochat, et al., 2006 | Pyun and Shin, 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | BPX-5 | RTX-5 MS | BPX-5 | BPX-5 |
Column length (m) | 50. | 60. | 60. | 60. | 60. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 1.05 | 1. | 0.5 | 1. | 1. |
Program | 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) | 35C (3min) => 10C/min => 50C => 4C/min => 200C => 50C/min => 250C (10min) | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) |
I | 1254. | 1246. | 1243. | 1243. | 1243. |
Reference | Garcia-Estaban, Ansorena, et al., 2004 | Machiels, Istasse, et al., 2004 | Machiels and Istasse, 2003 | Machiels, van Ruth, et al., 2003 | Machiels, van Ruth, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl phenyl siloxane (not specified) | DB-1 | DB-1 | DB-1 | SE-30 |
Column length (m) | 60. | 60. | 60. | 60. | |
Carrier gas | N2 | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | not specified | not specified | not specified | 50C(8min) => 3C/min => 150C => 35C/min => 275C (10min) |
I | 1245. | 1186. | 1196. | 1198. | 1190. |
Reference | Poligne, Collignan, et al., 2002 | Ciccioli, Cecinato, et al., 1994 | Kawai, Ishida, et al., 1991 | Kawai, Ishida, et al., 1991 | Ibrahim and Suffet, 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 50. |
Carrier gas | Hydrogen |
Substrate | |
Column diameter (mm) | 0.32 |
Phase thickness (μm) | |
Program | not specified |
I | 1178. |
Reference | Waggott and Davies, 1984 |
Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Nadaf, Halimi, et al., 2012
Nadaf, M.; Halimi, M.; Mortazavi, M.,
Identification of nonpolar chemical composition Spartium junceum flower growing in Iran by GC-MS,
Middle-East J. Sci. Res., 2012, 11, 2, 221-224. [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]
Custer, 2009
Custer, Y.,
GC Volatile Components Analysis of Different Parts of Litchi chinensis (Dissertation), 2009. [all data]
de Simon, Estruelas, et al., 2009
de Simon, B.F.; Estruelas, E.; Munoz, A.M.; Cadahia, E.; Sanz, M.,
Volatile compounds in acacia, chestnut, cherry, ash, and oak woods, with a view to their use in cooperage,
J. Agric. Food Chem., 2009, 57, 8, 3217-3227, https://doi.org/10.1021/jf803463h
. [all data]
Xie, Sun, et al., 2008
Xie, J.; Sun, B.; Zheng, F.; Wang, S.,
Volatile flavor constituents in roasted pork of mini-pig,
Food Chem., 2008, 109, 3, 506-514, https://doi.org/10.1016/j.foodchem.2007.12.074
. [all data]
Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
. [all data]
Barra, Baldovini, et al., 2007
Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L.,
Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE),
Food Chem., 2007, 101, 3, 1279-1284, https://doi.org/10.1016/j.foodchem.2005.12.027
. [all data]
Dou, Li, et al., 2007
Dou, H.-L.; Li, C.-M.; Gu, H.-F.; Hao, J.-F.,
Comparative analysis on aromatic components of green tea and fresh green tea beverage using HS-SPME/GC-MS/GC-olfactometry/RI methods,
Journal of Tea Science, 2007, 27, 1, 51-60. [all data]
Meekijjaroenroj, Bessière, et al., 2007
Meekijjaroenroj, A.; Bessière, J.-M.; Anstett, M.-C.,
Chemistry of floral scents in four Licuala species (Arecaceae),
Flavour Fragr. J., 2007, 22, 4, 300-310, https://doi.org/10.1002/ffj.1797
. [all data]
Chantreau, Rochat, et al., 2006
Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y.,
Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF,
Developments Food. Sci., 2006, 43, 601-604. [all data]
Pyun and Shin, 2006
Pyun, M.-S.; Shin, S.,
Antifungal effects of the volatile oils from Allium plants against Trichophyton species and synergism of the oils with ketoconazole,
Phytomedicine, 2006, 13, 6, 394-400, https://doi.org/10.1016/j.phymed.2005.03.011
. [all data]
Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J.,
Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham,
J. Sci. Food Agric., 2004, 84, 11, 1364-1370, https://doi.org/10.1002/jsfa.1826
. [all data]
Machiels, Istasse, et al., 2004
Machiels, D.; Istasse, L.; van Ruth, S.M.,
Gas chromatography-olfactometry analysis of beef meat originating from differently fed Belgian Blue, Limousin and Aberdeen Angus bulls,
Food Chem., 2004, 86, 3, 377-383, https://doi.org/10.1016/j.foodchem.2003.09.011
. [all data]
Machiels and Istasse, 2003
Machiels, D.; Istasse, L.,
Evaluation of two commercial solid-phase microextraction fibres for the analysis of target aroma compounds in cooked beef meat,
Talanta, 2003, 61, 4, 529-537, https://doi.org/10.1016/S0039-9140(03)00319-9
. [all data]
Machiels, van Ruth, et al., 2003
Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L.,
Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats,
Talanta, 2003, 60, 4, 755-764, https://doi.org/10.1016/S0039-9140(03)00133-4
. [all data]
Poligne, Collignan, et al., 2002
Poligne, I.; Collignan, A.; Trystram, G.,
Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork,
Food Eng. Physical Properties, 2002, 67, 8, 2976-2986. [all data]
Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R.,
Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas,
Eur Commission EUR, 1994, 549-568. [all data]
Kawai, Ishida, et al., 1991
Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S.,
Flavor components of dried squid,
J. Agric. Food Chem., 1991, 39, 4, 770-777, https://doi.org/10.1021/jf00004a031
. [all data]
Ibrahim and Suffet, 1988
Ibrahim, E.A.; Suffet, I.H.,
Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water,
J. Chromatogr., 1988, 454, 217-232, https://doi.org/10.1016/S0021-9673(00)88615-X
. [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]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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