Bromobutide

Formula: C₁₅H₂₂BrNO
Molecular weight: 312.245
IUPAC Standard InChI: InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)
IUPAC Standard InChIKey: WZDDLAZXUYIVMU-UHFFFAOYSA-N
CAS Registry Number: 74712-19-9
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Butanamide, 2-bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)-
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1879.	Tanabe, Mitobe, et al., 2000	30. m/0.32 mm/0.25 μm; Program: 50C(1min) => 20C/min => 150C => 10C/min => 280C(4min)
Capillary	DB-5MS	1887.	Tanabe, Mitobe, et al., 1996	30. m/0.32 mm/0.25 μm; Program: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1912.2	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

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

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1887.	Department of Food Safety and Welfare, 2006	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
Capillary	HP-5	1879.	Kawara, Asada, et al., 2005	30. m/0.25 mm/0.25 μm; Program: 50 0C (1 min) 20 0C/min -> 150 0C 10 0C/min -> 280 0C

References

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Tanabe, Mitobe, et al., 2000
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 2000, 83, 1, 61-77. [all data]

Tanabe, Mitobe, et al., 1996
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 1996, 754, 1-2, 159-168, https://doi.org/10.1016/S0021-9673(96)00221-X . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Department of Food Safety and Welfare, 2006
Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006, retrieved from http://www.mhlw.go.jp/english/topics/foodsafety/positivelist060228/de/060526-1a.pdf. [all data]

Kawara, Asada, et al., 2005
Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 2005, 88, 5, 1440-1451. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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