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Iminodiacetic acid (3TMS)

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Replica Mass Spectra of Iminodiacetic acid (3TMS)

replica	lib entry date	detection	method	species
3	12 February 2010	MS-TOF	VAR5
5	30 March 2011		Fiehn_GC_2010
6	05 April 2011	MS-TOF	VAR5
4	12 March 2010	MS-TOF	MDN35
8	06 May 2011	MS-TOF	VAR5
7	06 April 2011	MS-TOF	VAR5
2	10 June 2009	MS-TOF	VAR5	Reference Substance
7 spectrum(a)

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Spectrum Details

analyte	Iminodiacetic acid (3TMS)
analyte InChI	InChI=1S/C13H31NO4Si3/c1-19(2,3)14(10-12(15)17-20(4,5)6)11-13(16)18-21(7,8)9/h10-11H2,1-9H3
analyte mass	349.65
chromatogram	6032hf_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
retention time (sec)	451.36
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	1,190,792
mass-intensity-peaks cardinality	302 intensities
minimal m/z	45
maximal m/z	989
download JCAMP DX	SpectrumJcampDx.ashx?id=1931e8cb-8f40-44e3-9170-412f4283a77e
download MSP	SpectrumMsp.ashx?id=1931e8cb-8f40-44e3-9170-412f4283a77e

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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