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Allantoin (5TMS)

 

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Replica Mass Spectra of Allantoin (5TMS)

replica	lib entry date	detection	method	species
1	01 May 2001	MS-TOF	M[EIGTMS]	Solanum tuberosum
2	01 November 2001	MS-Quad	M[2]	Standard
7	30 March 2011		Fiehn_GC_2010
8	28 August 2012		MassBank GC 2010 Kusano
3	01 August 2002	MS-Quad	M[2]	Lotus japonicus (Regel) K. Larsen
4	19 January 2005	MS-QUAD	M[ROE]
5	15 March 2005	MS-TOF	M[6]	Reference Substance
9	28 August 2012		MassBank GC 2010 Tsujimoto
8 spectrum(a)

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Spectrum Details

analyte	Allantoin (5TMS)
analyte InChI	InChI=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 mass	519.02
chromatogram	4131GX12
citation
authors	Liebig 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 date	15 March 2005
metabolite role	METB
retention time (sec)	1,202.14
retention index (VAR5 method, n-alkanes C10–C36)	1,897 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	136 intensities
minimal m/z	70
maximal m/z	523
download JCAMP DX	SpectrumJcampDx.ashx?id=063fa226-ed62-4d9f-9d5c-ee52c0974e55
download MSP	SpectrumMsp.ashx?id=063fa226-ed62-4d9f-9d5c-ee52c0974e55

GC-Method

name	M[6]
citation	Erban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatization	MEOX; TMS	Methoxyamination:90min40°C; Trimethylsilylation:45min40°C
detector	MS-TOF	MZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:water (4:1; v/v); 15min70°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	methanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning
RI	ALKANE	C12, C15, C18, C19, C22, C28, C32, C36
separation	GC	COLUMN: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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