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Adenosine, 5-methylthio- (3TMS)


Replica Mass Spectra of Adenosine, 5-methylthio- (3TMS)

replicalib entry datedetectionmethodspecies
1028 August 2012  MassBank GC 2010 Kusano 
1128 August 2012  MassBank GC 2010 Kusano 
617 March 2010 MS-TOFVAR5Solanum tuberosum
201 May 2001 MS-TOFM[EIGTMS]Reference Substance
1328 August 2012  MassBank GC 2010 Ara 
401 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
803 November 2010  Schomburg_GC_2010 
930 March 2011  Fiehn_GC_2010 
501 May 2001 MS-TOFM[EIGTMS]Standard Addition
1228 August 2012  MassBank GC 2010 Tsujimoto 
10 spectrum(a)
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Spectrum Details

analyteAdenosine, 5-methylthio- (3TMS)
analyte InChIInChI=1S/C20H39N5O3SSi3/c1-29-11-14-16(27-31(5,6)7)17(28-32(8,9)10)20(26-14)25-13-23-15-18(24-30(2,3)4)21-12-22-19(15)25/h12-14,16-17,20H,11H2,1-10H3,(H,21,22,24)/t14?,16-,17-,20-/m1/s1
analyte mass513.88
authorsZoehrer H, 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 date17 March 2010
metabolite role 
retention time (sec)1,608.51
retention index (VAR5 method, n-alkanes C10–C36)2,794.02 (observed)
base peak (m/z)73
maximal intensity219,618
mass-intensity-peaks cardinality298 intensities
minimal m/z70
maximal m/z593
download JCAMP DXSpectrumJcampDx.ashx?id=54efccaf-4e2b-4435-979a-699c7d8e2c4a
download MSPSpectrumMsp.ashx?id=54efccaf-4e2b-4435-979a-699c7d8e2c4a


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

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