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Nonanoic acid (1TMS)


Replica Mass Spectra of Nonanoic acid (1TMS)

replicalib entry datedetectionmethodspecies
226 November 2004  M[FAME4090]Standard
319 July 2007 MS-TOFVAR5Reference Substance
422 February 2005 MS-TOFM[STR] 
512 May 2005  M[NIST] 
601 May 2003 MS-QuadM[2]Spathodea campanulata P. Beauv.
722 February 2005 MS-TOFM[STR] 
812 May 2005  M[NIST] 
911 September 2005  M[FAME4090]Standard
1303 November 2010  Schomburg_GC_2010 
1025 January 2005 MS-TOFM[MOR] 
13 spectrum(a)
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Spectrum Details

analyteNonanoic acid (1TMS)
analyte InChIInChI=1S/C12H26O2Si/c1-5-6-7-8-9-10-11-12(13)14-15(2,3)4/h5-11H2,1-4H3
analyte mass230.42
authorsKopka 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 date07 September 2004
metabolite roleCONT-METB
retention time (sec) 
retention index (VAR5 method, n-alkanes C10–C36)1,359.67 (predicted, according to Strehmel, N. et.al)
base peak (m/z)75
maximal intensity999
mass-intensity-peaks cardinality38 intensities
minimal m/z72
maximal m/z217
download JCAMP DXSpectrumJcampDx.ashx?id=3b392436-8b40-4b47-8376-07b9c3635b18
download MSPSpectrumMsp.ashx?id=3b392436-8b40-4b47-8376-07b9c3635b18


citationErban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA
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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