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Maltotriitol (12TMS)

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Replica Mass Spectra of Maltotriitol (12TMS)

replica	lib entry date	detection	method	species
1	26 November 2004		M[FAME4090]	Standard
6	30 March 2011		Fiehn_GC_2010
5	10 June 2009	MS-TOF	VAR5	Reference Substance
3 spectrum(a)

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Spectrum Details

analyte	Maltotriitol (12TMS)
analyte InChI	InChI=1S/C54H130O16Si12/c1-71(2,3)55-37-41-45(61-54-52(70-82(34,35)36)50(68-80(28,29)30)47(65-77(19,20)21)42(60-54)38-56-72(4,5)6)49(67-79(25,26)27)51(69-81(31,32)33)53(59-41)62-46(43(63-75(13,14)15)39-57-73(7,8)9)48(66-78(22,23)24)44(64-76(16,17)18)40-58-74(10,11)12/h41-54H,37-40H2,1-36H3/t41?,42-,43-,44+,45-,46?,47-,48-,49?,50+,51?,52-,53?,54?/m0/s1
analyte mass	1,372.63
chromatogram	6075hf_20
citation
authors	Boelling C, Liebig F, Erban A, 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	19 July 2007
metabolite role	METB
retention time (sec)	1,060.63
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	596,590
mass-intensity-peaks cardinality	942 intensities
minimal m/z	45
maximal m/z	999
download JCAMP DX	SpectrumJcampDx.ashx?id=d510ed4b-d9c3-4eda-befa-8b86dd754dae
download MSP	SpectrumMsp.ashx?id=d510ed4b-d9c3-4eda-befa-8b86dd754dae

GC-Method

name	MDN35
citation	Kopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany

attribute	text	details
deconvolution	ChromaTOF	BASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatization	MEOX; MSTFA	METHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detector	MS-TOF	m/z = 70-600; scans:20/s;
extraction	chloroform:dH2O	(2:1; v/v); chloroform (20°C); dH2O (4°C)
ion source	EI	70eV
RI	FAME, d6-Cholesterole	FAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separation	GC	COLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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