Benzothiazole
- Formula: C7H5NS
- Molecular weight: 135.186
- IUPAC Standard InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
- 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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Van Den Dool and Kratz RI, non-polar column, temperature ramp
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 | DB-5MS | DB-1 | DB-1 | HP-5MS | CP Sil 8 CB |
| Column length (m) | 30. | 20. | 20. | 20. | 50. |
| Carrier gas | He | ||||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.18 | 0.18 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.18 | 0.18 | 0.25 | |
| Tstart (C) | 40. | 60. | 60. | 60. | 60. |
| Tend (C) | 200. | 220. | 220. | 240. | 220. |
| Heat rate (K/min) | 4. | 8. | 8. | 5. | 4. |
| Initial hold (min) | 1. | 3. | 3. | 4. | 5. |
| Final hold (min) | 10. | 5. | 5. | 15. | 30. |
| I | 1224. | 1187. | 1190. | 1227. | 1218. |
| Reference | Cho, Namgung, et al., 2008 | Rochat S., de Saint Laumer J.Y., et al., 2007 | Rochat S., de Saint Laumer J.Y., et al., 2007 | Kallio, Jussila, et al., 2006 | Mahadevan and Farmer, 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | BPX-5 | DB-5MS | SPB-5 | DB-5 | DB-5 |
| Column length (m) | 25. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 0.25 |
| Tstart (C) | 50. | 35. | 60. | 50. | 35. |
| Tend (C) | 300. | 200. | 250. | 200. | 200. |
| Heat rate (K/min) | 5. | 10. | 4. | 2.5 | 10. |
| Initial hold (min) | 5. | 5. | 2. | 5. | |
| Final hold (min) | 30. | 20. | 30. | ||
| I | 1246. | 1267. | 1221. | 1244.3 | 1269. |
| Reference | Dickschat, Wenzel, et al., 2004 | Karagül-Yüceer, Vlahovich, et al., 2003 | Pino, Marbot, et al., 2003 | Xu, van Stee, et al., 2003 | Karagül-Yüceer, Cadwallader, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SPB-5 | SPB-Sulfur | BPX-5 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 50. | 30. | 30. |
| Carrier gas | He | He | H2 | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 4. | 0.50 | 1. | 1. |
| Tstart (C) | 60. | 40. | 40. | 60. | 40. |
| Tend (C) | 250. | 200. | 280. | 250. | 220. |
| Heat rate (K/min) | 4. | 4. | 4. | 4. | 3. |
| Initial hold (min) | 2. | 12.5 | 5. | ||
| Final hold (min) | 20. | 20. | |||
| I | 1221. | 1207.9 | 1271. | 1231. | 1234. |
| Reference | Pino, Marbot, et al., 2002 | de Lacy Costello, Evans, et al., 2001 | Aaslyng, Elmore, et al., 1998 | Madruga and Mottram, 1998 | Moio L., Rillo L., et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | DB-5 | OV-1 |
| Column length (m) | 30. | 183. |
| Carrier gas | He | N2 |
| Substrate | ||
| Column diameter (mm) | 0.26 | |
| Phase thickness (μm) | 0.25 | |
| Tstart (C) | 50. | 0. |
| Tend (C) | 300. | 230. |
| Heat rate (K/min) | 6. | 1. |
| Initial hold (min) | 4. | |
| Final hold (min) | 20. | |
| I | 1226. | 1196. |
| Reference | Rostad and Pereira, 1986 | Schreyen, Dirinck, et al., 1976 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Cho, Namgung, et al., 2008
Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S.,
Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.),
Food Chem., 2008, 106, 1, 71-76, https://doi.org/10.1016/j.foodchem.2007.05.047
. [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]
Kallio, Jussila, et al., 2006
Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T.,
Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest,
J. Chromatogr. A, 2006, 1125, 2, 234-243, https://doi.org/10.1016/j.chroma.2006.05.050
. [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]
Dickschat, Wenzel, et al., 2004
Dickschat, J.S.; Wenzel, S.C.; Bode, H.B.; Muller, R.; Schulz, S.,
Biosynthesis of Volatiles by the Myxobacterium Myxococcus xanthus,
ChemBioChem, 2004, 5, 6, 778-787, https://doi.org/10.1002/cbic.200300813
. [all data]
Karagül-Yüceer, Vlahovich, et al., 2003
Karagül-Yüceer, Y.; Vlahovich, K.N.; Drake, M.A.; Cadwallader, K.R.,
Characteristic aroma components of rennet casein,
J. Agric. Food Chem., 2003, 51, 23, 6797-6801, https://doi.org/10.1021/jf0345806
. [all data]
Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba,
Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187
. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Karagül-Yüceer, Cadwallader, et al., 2002
Karagül-Yüceer, Y.; Cadwallader, K.R.; Drake, M.A.,
Volatile flavor components of stored nonfat dry milk,
J. Agric. Food Chem., 2002, 50, 2, 305-312, https://doi.org/10.1021/jf010648a
. [all data]
Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A.,
Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba,
Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116
. [all data]
de Lacy Costello, Evans, et al., 2001
de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Jones, P.R.H.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N.,
Gas chromatography-mass spectrometry analyses of volatile organic compounds from potato tubers inoculated with Phytophthora infestans or Fusarium coeruleum,
Plant Pathol., 2001, 50, 4, 489-496, https://doi.org/10.1046/j.1365-3059.2001.00594.x
. [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]
Moio L., Rillo L., et al., 1996
Moio L.; Rillo L.; Ledda A.; Addeo F.,
Odorous constituents of ovine milk in relationship to diet,
J. Dairy Sci., 1996, 79, 8, 1322-1331, https://doi.org/10.3168/jds.S0022-0302(96)76488-3
. [all data]
Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E.,
Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603
. [all data]
Schreyen, Dirinck, et al., 1976
Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N.,
Volatile flavor components of leek,
J. Agric. Food Chem., 1976, 24, 2, 336-341, https://doi.org/10.1021/jf60204a056
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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