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Isoleucine (1TMS)

 

Replica Mass Spectra of Isoleucine (1TMS)

replicalib entry datedetectionmethodspecies
122 February 2005 MS-TOFM[STR] 
603 November 2010  Schomburg_GC_2010 
201 May 2001 MS-TOFM[EIGTMS]Solanum tuberosum
730 March 2011  Fiehn_GC_2010 
319 July 2007 MS-TOFVAR5Reference Substance
422 February 2005 MS-TOFM[STR] 
6 spectrum(a)
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Spectrum Details

analyteIsoleucine (1TMS)
analyte InChIInChI=1S/C9H21NO2Si/c1-6-7(2)8(10)9(11)12-13(3,4)5/h7-8H,6,10H2,1-5H3
analyte mass203.35
chromatogram4132GX24
citation 
authorsLiebig F, Erban A, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
lib entry date15 March 2005
metabolite roleMETB
retention time (sec)616.5
retention index (VAR5 method, n-alkanes C10–C36)1.173,13 (predicted, according to Strehmel, N. et.al)
base peak (m/z)86
maximal intensity999
mass-intensity-peaks cardinality66 intensities
minimal m/z70
maximal m/z190
download JCAMP DXSpectrumJcampDx.ashx?id=971598ee-2517-4a27-8662-d154c7a89d18
download MSPSpectrumMsp.ashx?id=971598ee-2517-4a27-8662-d154c7a89d18

GC-Method

nameM[6]
citationErban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA
attributetextdetails
deconvolutionChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USAOFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatizationMEOX; TMSMethoxyamination:90min40°C; Trimethylsilylation:45min40°C
detectorMS-TOFMZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN: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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