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Ergosterol (1TMS)

 

Replica Mass Spectra of Ergosterol (1TMS)

replicalib entry datedetectionmethodspecies
126 November 2004  M[FAME4090]Standard
212 May 2005  M[NIST] 
401 October 2001 MS-TOFM[EIGTMS]Saccharomyces cerevisiae
530 March 2011  Fiehn_GC_2010 
4 spectrum(a)
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Spectrum Details

analyteErgosterol (1TMS)
analyte InChIInChI=1S/C31H52OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h10-13,21-23,25,27-29H,14-20H2,1-9H3/b11-10+/t22-,23+,25-,27+,28-,29-,30-,31+/m0/s1
analyte mass468.83
chromatogram4173GX77
citation 
authorsLiebig F, Erban A, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
lib entry date15 March 2005
metabolite roleMETB
retention time (sec)1,883.27
retention index (VAR5 method, n-alkanes C10–C36)3.276,35 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality109 intensities
minimal m/z70
maximal m/z467
download JCAMP DXSpectrumJcampDx.ashx?id=8b59d6f9-ec4f-4bf5-bb92-5d8440730fbc
download MSPSpectrumMsp.ashx?id=8b59d6f9-ec4f-4bf5-bb92-5d8440730fbc

GC-Method

nameM[6]
citationErban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA
attributetextdetails
deconvolutionChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USAOFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatizationMEOX; TMSMethoxyamination:90min40°C; Trimethylsilylation:45min40°C
detectorMS-TOFMZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #525560 (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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