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Sitosterol, beta- (1TMS)

 

Replica Mass Spectra of Sitosterol, beta- (1TMS)

replicalib entry datedetectionmethodspecies
101 May 2003 MS-QuadM[2]Newbouldia laevis (P. Beauv.) Seem. ex Bureau
223 December 2003 MS-QuadM[2]Ovis aries
325 January 2005 MS-TOFM[MOR] 
401 May 2001 MS-TOFM[EIGTMS]Standard Addition
519 July 2007 MS-TOFMDN35Reference Substance
601 June 2003 MS-QuadM[2]Markhamia acuminata
701 January 2003 MS-QuadM[2]Standard
812 May 2005  M[NIST] 
1022 January 2005 MS-QUADM[ROE] 
1101 June 2003 MS-QuadM[2]Kigelia africana (Lam.) Benth.
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Spectrum Details

analyteSitosterol, beta- (1TMS)
analyte InChIInChI=1S/C32H58OSi/c1-10-24(22(2)3)12-11-23(4)28-15-16-29-27-14-13-25-21-26(33-34(7,8)9)17-19-31(25,5)30(27)18-20-32(28,29)6/h13,22-24,26-30H,10-12,14-21H2,1-9H3/t23-,24-,26?,27+,28-,29+,30+,31+,32-/m1/s1
analyte mass486.89
chromatogram6087if_27
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)1,851.69
retention index (VAR5 method, n-alkanes C10–C36)3,385.83 (observed)
base peak (m/z)73
maximal intensity51,663
mass-intensity-peaks cardinality326 intensities
minimal m/z45
maximal m/z996
download JCAMP DXSpectrumJcampDx.ashx?id=6dac3368-bed5-4ed4-a922-d403ac054658
download MSPSpectrumMsp.ashx?id=6dac3368-bed5-4ed4-a922-d403ac054658

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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