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Octanoic acid, n- (1TMS)


Replica Mass Spectra of Octanoic acid, n- (1TMS)

replicalib entry datedetectionmethodspecies
112 May 2005  M[NIST] 
207 September 2004 MS-TOFM[6]Standard Addition
312 June 2003 MS-QuadM[2]Arabidopsis thaliana
928 August 2012  MassBank GC 2010 Tsujimoto 
830 March 2011  Fiehn_GC_2010 
426 November 2004  M[FAME4090]Standard
525 January 2005 MS-TOFM[MOR] 
612 May 2005  M[NIST] 
8 spectrum(a)
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Spectrum Details

analyteOctanoic acid, n- (1TMS)
analyte InChIInChI=1S/C11H24O2Si/c1-5-6-7-8-9-10-11(12)13-14(2,3)4/h5-10H2,1-4H3
analyte mass216.39
authorsErban A, Strehmel N, Kopka 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 date19 April 2010
metabolite role 
retention time (sec)605.04
retention index (VAR5 method, n-alkanes C10–C36)1,261.1 (observed)
base peak (m/z)73
maximal intensity99,286
mass-intensity-peaks cardinality201 intensities
minimal m/z45
maximal m/z990
download JCAMP DXSpectrumJcampDx.ashx?id=5b3b66e7-8838-47ca-8861-de4fb7aee685
download MSPSpectrumMsp.ashx?id=5b3b66e7-8838-47ca-8861-de4fb7aee685


citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
deconvolutionChromaTOFOFFSET: "just above noise"; SMOOTHING: 20; PEAK WIDTH: 6; S/N: 2
derivatizationMEOX; TMSMETHOXYAMINATION: 90min at 30°C; TRIMETHYLSILYLATION: 30min at 37°C
detectorMS-TOFm/z = 70-600; scans:20/s; Pegasus III TOF mass spectrometer
extractionwater:chloroform (2:1; v/v) 15min at 70°C
gas chromatographAgilent GC 6890 
ion sourceEI70eV
mass spectrometry instrumentPegasus III TOF mass spectrometer 
metabolic inactivationshock-frozen in liquid nitrogen 
RIALKANEC10, C12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN:5%phenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, 5PDM VF-5ms (Varian, Darmstadt, Germany); PROGRAM:iso1min 70°C, ramp 9°C/min, iso 5min 350°C; FLOW:Helium, 0.6mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C
extractionwater chloroform(2:1; v/v) 15min at 70°C
derivatizationderivatisationMETHOXYAMINATION, 90min at 30°C
derivatizationderivatisationTRIMETHYLSILYLATION, 30min at 37°C
separationIon source temperature250°C
separationColumn length30+10m (analytical column + guard column)
separationColumn inner diameter0.25mm
separationTemperature programisotherm 1min 70°C, ramp 9°C/min, isotherm 5min 350°C
ion sourceelectron ionization70eV
detectorLECO instrument modelPegasus III TOF mass spectrometer
detectorhighest observed m/zm/z = 600
detectorlowest observed m/zm/z = 70
detectorsampling frequency20 scans/s
detectormass analyzer typeMS-TOF
deconvolutionmoving average smoothing20
deconvolutionsignal-to-noise ratio2
RIRetention indexdecane
RIRetention indexdodecane
RIRetention indexpentadecane
RIRetention indexoctadecane
RIRetention indexnonadecane
RIRetention indexdocosane
RIRetention indexoctacosane
RIRetention indexdotriacontane
RIRetention indexhexatriacontane
ChromatographyChromatographyAgilent GC 6890

comments on this mass spectrum

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#1  Tim

Posted By: Tim | Thursday, July 27, 2017 at 8:55 AM

Mass spec of Octanoic acid, n- (1TMS) obtained with VAR5 method is probably wrongly assigned, as it does not much well spectra obtained with other methods (e.g. M[6] or M[FAME4090].

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