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Allantoin (3TMS)

 

Replica Mass Spectra of Allantoin (3TMS)

replicalib entry datedetectionmethodspecies
330 March 2011  Fiehn_GC_2010 
201 October 2001 MS-TOFM[EIGTMS]Standard
428 August 2012  MassBank GC 2010 Tsujimoto 
3 spectrum(a)
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Spectrum Details

analyteAllantoin (3TMS)
analyte InChI
analyte mass374.66
chromatogram4131GX12
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)1,297.99
retention index (VAR5 method, n-alkanes C10–C36)2,068.66 (predicted, according to Strehmel, N. et.al)
base peak (m/z)100
maximal intensity999
mass-intensity-peaks cardinality240 intensities
minimal m/z70
maximal m/z600
download JCAMP DXSpectrumJcampDx.ashx?id=13f25e70-a7fd-4261-bed3-57c3c1d612e2
download MSPSpectrumMsp.ashx?id=13f25e70-a7fd-4261-bed3-57c3c1d612e2

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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