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Homogentisic acid (3TMS)

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Replica Mass Spectra of Homogentisic acid (3TMS)

replica	lib entry date	detection	method	species
3	03 November 2010		Schomburg_GC_2010
1	19 July 2007	MS-TOF	VAR5	Reference Substance
6	05 June 2013		MRI_2013
5	28 August 2012		MassBank GC 2010 Tsujimoto
4	30 March 2011		Fiehn_GC_2010
5 spectrum(a)

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Spectrum Details

analyte	Homogentisic acid (3TMS)
analyte InChI	InChI=1S/C17H32O4Si3/c1-22(2,3)19-15-10-11-16(20-23(4,5)6)14(12-15)13-17(18)21-24(7,8)9/h10-12H,13H2,1-9H3
analyte mass	384.69
chromatogram	6018hf_61
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)	607.89
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	1,737,041
mass-intensity-peaks cardinality	419 intensities
minimal m/z	45
maximal m/z	1,000
download JCAMP DX	SpectrumJcampDx.ashx?id=322f313d-829a-437b-93b7-d1ae8967575a
download MSP	SpectrumMsp.ashx?id=322f313d-829a-437b-93b7-d1ae8967575a

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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