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Allantoin (4TMS)

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Replica Mass Spectra of Allantoin (4TMS)

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

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Spectrum Details

analyte	Allantoin (4TMS)
analyte InChI	InChI=1S/C16H38N4O3Si4/c1-24(2,3)17-15(22)18(25(4,5)6)13-14(21)20(27(10,11)12)16(23)19(13)26(7,8)9/h13H,1-12H3,(H,17,22)
analyte mass	446.84
chromatogram	2236BN50
citation	Schauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
authors	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 date	01 August 2002
metabolite role	METB
retention time (sec)	1,652.82
retention index (VAR5 method, n-alkanes C10–C36)	1,876.44 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	169 intensities
minimal m/z	42
maximal m/z	450
download JCAMP DX	SpectrumJcampDx.ashx?id=8fc24b59-144e-44a5-99f1-c7a4415d8a51
download MSP	SpectrumMsp.ashx?id=8fc24b59-144e-44a5-99f1-c7a4415d8a51

GC-Method

name	M[2]
citation	Roessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detector	MS-Quad	m/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, 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, 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, #NA (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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