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Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) MP

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Replica Mass Spectra of Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) MP

replica	lib entry date	detection	method	species
3	05 June 2013		MRI_2013
2	19 July 2007	MS-TOF	VAR5	Reference Substance
2 spectrum(a)

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Spectrum Details

analyte	Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) MP
analyte InChI	InChI=1S/C9H19NO3SSi/c1-12-10-8(6-7-14-2)9(11)13-15(3,4)5/h6-7H2,1-5H3/b10-8+
analyte mass	249.4
chromatogram	6060hf_16
citation
authors	Boelling C, Liebig F, Erban A, Kopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
lib entry date	19 July 2007
metabolite role
retention time (sec)	453.34
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	1,928
mass-intensity-peaks cardinality	205 intensities
minimal m/z	45
maximal m/z	1,000
download JCAMP DX	SpectrumJcampDx.ashx?id=6b2fc13e-4f09-4f88-837f-142714574844
download MSP	SpectrumMsp.ashx?id=6b2fc13e-4f09-4f88-837f-142714574844

GC-Method

name	MDN35
citation	Kopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany

attribute	text	details
deconvolution	ChromaTOF	BASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatization	MEOX; MSTFA	METHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detector	MS-TOF	m/z = 70-600; scans:20/s;
extraction	chloroform:dH2O	(2:1; v/v); chloroform (20°C); dH2O (4°C)
ion source	EI	70eV
RI	FAME, d6-Cholesterole	FAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separation	GC	COLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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