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Hexanoic acid (1TMS)

 

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Replica Mass Spectra of Hexanoic acid (1TMS)

replica	lib entry date	detection	method	species
1	12 May 2005		M[NIST]
2	01 September 2001	MS-Quad	M[2]	Standard Addition
3	12 May 2005		M[NIST]
5	12 May 2005		M[NIST]
6	19 July 2007	MS-TOF	VAR5	Reference Substance
7	12 May 2005		M[NIST]
6 spectrum(a)

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Spectrum Details

analyte	Hexanoic acid (1TMS)
analyte InChI	InChI=1S/C9H20O2Si/c1-5-6-7-8-9(10)11-12(2,3)4/h5-8H2,1-4H3
analyte mass	188.34
chromatogram	4206GX213
citation
authors	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	07 September 2004
metabolite role	CONT-METB
retention time (sec)
retention index (VAR5 method, n-alkanes C10–C36)	1,061.33 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	75
maximal intensity	999
mass-intensity-peaks cardinality	26 intensities
minimal m/z	72
maximal m/z	179
download JCAMP DX	SpectrumJcampDx.ashx?id=447032fb-58d0-49c4-87b1-567ea645da43
download MSP	SpectrumMsp.ashx?id=447032fb-58d0-49c4-87b1-567ea645da43

GC-Method

name	M[6]
citation	Erban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatization	MEOX; TMS	Methoxyamination:90min40°C; Trimethylsilylation:45min40°C
detector	MS-TOF	MZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:water (4:1; v/v); 15min70°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	methanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning
RI	ALKANE	C12, C15, C18, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #525560 (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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