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Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP

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Replica Mass Spectra of Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP

replica	lib entry date	detection	method	species
1	26 November 2004		M[FAME4090]	Standard
6	05 June 2013		MRI_2013
5	28 August 2012		MassBank GC 2010 Ara
4	30 March 2011		Fiehn_GC_2010
2	19 July 2007	MS-TOF	VAR5	Reference Substance
5 spectrum(a)

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Spectrum Details

analyte	Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP
analyte InChI	InChI=1S/C10H21NO3Si/c1-8(2)7-9(11-13-3)10(12)14-15(4,5)6/h8H,7H2,1-6H3/b11-9-
analyte mass	231.36
chromatogram	NA(_43)
citation
authors	Moritz T, Umea Plant Science Centre, Department of Forest Genetics and Plant Physiology, Swedish University of Agricultural Sciences, SE-901 83 Umea, Sweden
lib entry date	25 January 2005
metabolite role	METB
retention time (sec)	200.1
retention index (VAR5 method, n-alkanes C10–C36)	1,203.11 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	102 intensities
minimal m/z	50
maximal m/z	218
download JCAMP DX	SpectrumJcampDx.ashx?id=85ab95b0-19c5-40a4-8126-a25da600a247
download MSP	SpectrumMsp.ashx?id=85ab95b0-19c5-40a4-8126-a25da600a247

GC-Method

name	M[MOR]
citation	Gullberg J, Jonsson P, Nordström A, Sjöström M, Moritz T (2004) Anal Biochem 331, 283-295

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:NA; SMOOTHING:NA; WIDTH:2; SN:>10
derivatization	MEOX; TMS	METHOXYAMINATION: 60min60°C, 960min20°C; SILYLATION:>60min40°C
detector	MS-TOF	m/z:50-800; SCANS:30/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:chloroform:water (3:1:1; v/v/v) 15min at 60°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	none
RI	ALKANE	C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane, 10m, ID:0.18mm, DF:0.18µm, DB-5-MS (J&W Scientific, Folsom, CA, USA); PROGRAM: iso 2min at 70°C, ramp 40°C/min, iso 1min at 320°C; FLOW:Helium, 1.0ml/min: INJECTION:1µL, splitless, 270°C; TRANSFER:250°C; IONSOURCE:200°C

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