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Gluconic acid, 2-amino-2-deoxy- (7TMS)

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Replica Mass Spectra of Gluconic acid, 2-amino-2-deoxy- (7TMS)

replica	lib entry date	detection	method	species
5	30 March 2011		Fiehn_GC_2010
1	19 July 2007	MS-TOF	VAR5	Reference Substance
2	19 July 2007	MS-TOF	MDN35	Reference Substance
3	26 November 2004		M[FAME4090]	Standard
6	30 March 2011		Fiehn_GC_2010
5 spectrum(a)

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Spectrum Details

analyte	Gluconic acid, 2-amino-2-deoxy- (7TMS)
analyte InChI	InChI=1S/C27H69NO6Si7/c1-35(2,3)28(36(4,5)6)24(27(29)34-41(19,20)21)26(33-40(16,17)18)25(32-39(13,14)15)23(31-38(10,11)12)22-30-37(7,8)9/h23-26H,22H2,1-21H3/t23-,24-,25-,26-/m1/s1
analyte mass	700.44
chromatogram	4029BB07
citation
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	07 September 2004
metabolite role	MST
retention time (sec)	1,774.74
retention index (VAR5 method, n-alkanes C10–C36)	2,029.48 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	234 intensities
minimal m/z	41
maximal m/z	524
download JCAMP DX	SpectrumJcampDx.ashx?id=3e95993d-d3cc-4b95-aa18-ac0afa2ca5b4
download MSP	SpectrumMsp.ashx?id=3e95993d-d3cc-4b95-aa18-ac0afa2ca5b4

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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