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Thymine (2TMS)

 

Replica Mass Spectra of Thymine (2TMS)

replicalib entry datedetectionmethodspecies
2028 August 2012  MassBank GC 2010 Tsujimoto 
2206 September 2012 MS-TOFVAR5 
2307 September 2012 MS-TOFVAR5 
126 November 2004  M[FAME4090]Standard
1928 August 2012  MassBank GC 2010 Kusano 
416 December 2003 MS-QuadM[2]Standard
522 February 2005 MS-TOFM[STR] 
606 October 2004 MS-QuadM[2]Reference Substance
812 May 2005  M[NIST] 
1830 March 2011  Fiehn_GC_2010 
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Spectrum Details

analyteThymine (2TMS)
analyte InChIInChI=1S/C11H22N2O2Si2/c1-9-8-12(16(2,3)4)11(15)13(10(9)14)17(5,6)7/h8H,1-7H3
analyte mass270.48
chromatogram12101if_20
citationNA
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 2012
metabolite role 
retention time (sec)726.81
retention index (VAR5 method, n-alkanes C10–C36)1,396.44 (observed)
base peak (m/z)255
maximal intensity11,874
mass-intensity-peaks cardinality198 intensities
minimal m/z70
maximal m/z588
download JCAMP DXSpectrumJcampDx.ashx?id=1bbc5300-d217-436a-8ba7-02c0e56d0bc4
download MSPSpectrumMsp.ashx?id=1bbc5300-d217-436a-8ba7-02c0e56d0bc4

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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