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Glucoheptonic acid (7TMS)

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Replica Mass Spectra of Glucoheptonic acid (7TMS)

replica	lib entry date	detection	method	species
1	26 November 2004		M[FAME4090]	Standard
2	19 July 2007	MS-TOF	VAR5	Reference Substance
5	30 March 2011		Fiehn_GC_2010
3	25 January 2005	MS-TOF	M[MOR]
6	05 June 2013		MRI_2013
5 spectrum(a)

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Spectrum Details

analyte	Glucoheptonic acid (7TMS)
analyte InChI	InChI=1S/C28H70O8Si7/c1-37(2,3)30-22-23(31-38(4,5)6)24(32-39(7,8)9)25(33-40(10,11)12)26(34-41(13,14)15)27(35-42(16,17)18)28(29)36-43(19,20)21/h23-27H,22H2,1-21H3/t23-,24+,25-,26-,27-/m1/s1
analyte mass	731.45
chromatogram	6069hf_50
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)	696.83
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	457,082
mass-intensity-peaks cardinality	679 intensities
minimal m/z	45
maximal m/z	999
download JCAMP DX	SpectrumJcampDx.ashx?id=e44e736f-1fa5-402b-985e-63e195250bc9
download MSP	SpectrumMsp.ashx?id=e44e736f-1fa5-402b-985e-63e195250bc9

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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