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Allantoin (5TMS)

 

Replica Mass Spectra of Allantoin (5TMS)

replicalib entry datedetectionmethodspecies
101 May 2001 MS-TOFM[EIGTMS]Solanum tuberosum
201 November 2001 MS-QuadM[2]Standard
730 March 2011  Fiehn_GC_2010 
828 August 2012  MassBank GC 2010 Kusano 
301 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
515 March 2005 MS-TOFM[6]Reference Substance
928 August 2012  MassBank GC 2010 Tsujimoto 
615 March 2005 MS-TOFM[6]Reference Substance
8 spectrum(a)
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Spectrum Details

analyteAllantoin (5TMS)
analyte InChIInChI=1S/C19H46N4O3Si5/c1-27(2,3)20-16(17(24)22(18(20)25)29(7,8)9)21(28(4,5)6)19(26)23(30(10,11)12)31(13,14)15/h16H,1-15H3
analyte mass519.02
chromatogramNA(_49)
citation 
authorsRoessner-Tunali U, Forbes MG, University of Melbourne, School of Botany, 3010 Victoria, Australia
lib entry date19 January 2005
metabolite roleMETB
retention time (sec) 
retention index (VAR5 method, n-alkanes C10–C36)1.897 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality273 intensities
minimal m/z70
maximal m/z525
download JCAMP DXSpectrumJcampDx.ashx?id=d943c34e-3a28-43a2-9cbc-a05ab6a7a506
download MSPSpectrumMsp.ashx?id=d943c34e-3a28-43a2-9cbc-a05ab6a7a506

GC-Method

nameM[ROE]
citationU. Roessner, J. Patterson, M. Forbes, G. Fincher, P. Langridge, A. Bacic, Plant Physiology 142 (2006) 1087
attributetextdetails
deconvolutionXcalibur program 
derivatizationMEOX; MSTFAMETHOXYAMINATION: 120min at 37°C; SILYLATION: 30min at 37°C
detectorMS-QUADm/z = 70-600; scans:2/s; DSQ quadrupole mass spectrometer
extractionmethanol:chloroform 
ion sourceEI70eV
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, VF-5MS (Varian, Darmstadt, Germany); PROGRAM:injection at 70°C, ramp 1°C/min to 76°C, ramp 6°C/min to 330°C, iso at 330°C for 10min; FLOW:Helium, 1mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:280°C; IONSOURCE:250°C

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