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Octadecanoic acid (1TMS)


Replica Mass Spectra of Octadecanoic acid (1TMS)

replicalib entry datedetectionmethodspecies
2630 March 2011  Fiehn_GC_2010 
112 May 2005  M[NIST] 
201 May 2001 MS-TOFM[EIGTMS]Standard Addition
2419 March 2010 MS-TOFVAR5Arabidopsis Thaliana
401 September 2001 MS-QuadM[2]Standard Addition
2317 March 2010 MS-TOFVAR5Brassica oleracea
601 October 2001 MS-TOFM[EIGTMS]Standard Addition
712 May 2005  M[NIST] 
2828 August 2012  MassBank GC 2010 Kusano 
826 November 2004  M[FAME4090]Standard
29 spectrum(a)
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Spectrum Details

analyteOctadecanoic acid (1TMS)
analyte InChIInChI=1S/C21H44O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h5-20H2,1-4H3
analyte mass356.66
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 roleMETB
retention time (sec) 
retention index (VAR5 method, n-alkanes C10–C36)2,242.18 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality145 intensities
minimal m/z70
maximal m/z358
download JCAMP DXSpectrumJcampDx.ashx?id=5e30bc32-23d8-4e8d-b978-2d4ae690b521
download MSPSpectrumMsp.ashx?id=5e30bc32-23d8-4e8d-b978-2d4ae690b521


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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