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Heptadecanoic acid (1TMS)

 

Replica Mass Spectra of Heptadecanoic acid (1TMS)

replicalib entry datedetectionmethodspecies
101 May 2001 MS-TOFM[EIGTMS]Standard Addition
301 November 2001 MS-TOFM[EIGTMS]Corynebacterium glutamicum
407 September 2004 MS-QuadM[2] 
1228 August 2012  MassBank GC 2010 Tsujimoto 
526 November 2004  M[FAME4090]Standard
612 May 2005  M[NIST] 
1130 March 2011  Fiehn_GC_2010 
707 September 2004 MS-TOFM[6]Saccharomyces cerevisiae
819 July 2007 MS-TOFMDN35Reference Substance
912 May 2005  M[NIST] 
11 spectrum(a)
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Spectrum Details

analyteHeptadecanoic acid (1TMS)
analyte InChIInChI=1S/C20H42O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-23(2,3)4/h5-19H2,1-4H3
analyte mass342.63
chromatogram6046if_5
citation 
authorsBoelling C, Liebig F, Erban A, 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 July 2007
metabolite roleMETB
retention time (sec)1,263.36
retention index (VAR5 method, n-alkanes C10–C36)2,144.58 (observed)
base peak (m/z)73
maximal intensity602,146
mass-intensity-peaks cardinality880 intensities
minimal m/z45
maximal m/z1,000
download JCAMP DXSpectrumJcampDx.ashx?id=bbc99a5c-f696-426c-b9cc-194d181ab2e0
download MSPSpectrumMsp.ashx?id=bbc99a5c-f696-426c-b9cc-194d181ab2e0

GC-Method

nameVAR5
citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
attributetextdetails
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
protocolpropertyvalue
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
deconvolutionsoftwareChromaTOF
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

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