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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
307 September 2004 MS-TOFM[6]Standard Addition
401 September 2001 MS-QuadM[2]Standard Addition
2317 March 2010 MS-TOFVAR5Brassica oleracea
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
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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 date01 October 2001
metabolite roleMETB
retention time (sec)840.06
retention index (VAR5 method, n-alkanes C10–C36)2,242.18 (predicted, according to Strehmel, N. et.al)
base peak (m/z)75
maximal intensity999
mass-intensity-peaks cardinality124 intensities
minimal m/z70
maximal m/z358
download JCAMP DXSpectrumJcampDx.ashx?id=1db4f944-d058-4421-a30e-6a545bba070f
download MSPSpectrumMsp.ashx?id=1db4f944-d058-4421-a30e-6a545bba070f


citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detectorMS-TOFMZ:70-600; SCANS:6/s; Pegasus II 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, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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