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Benzoic acid, 3,4-dihydroxy- (3TMS)

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Replica Mass Spectra of Benzoic acid, 3,4-dihydroxy- (3TMS)

replica	lib entry date	detection	method	species
7	30 March 2011		Fiehn_GC_2010
10	28 August 2012		MassBank GC 2010 Ara
9	28 August 2012		MassBank GC 2010 Tsujimoto
8	28 August 2012		MassBank GC 2010 Kusano
1	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
6	03 November 2010		Schomburg_GC_2010
5	19 March 2010	MS-TOF	VAR5	Arabidopsis Thaliana
11	05 June 2013		MRI_2013
3	19 July 2007	MS-TOF	VAR5	Reference Substance
9 spectrum(a)

rotate: click+drag; translate: alt+click+drag; zoom: mousewheel; save: mol

Spectrum Details

analyte	Benzoic acid, 3,4-dihydroxy- (3TMS)
analyte InChI	InChI=1S/C16H30O4Si3/c1-21(2,3)18-14-11-10-13(16(17)20-23(7,8)9)12-15(14)19-22(4,5)6/h10-12H,1-9H3
analyte mass	370.66
chromatogram	6028hf_29
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	MST
retention time (sec)	599.53
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	861,426
mass-intensity-peaks cardinality	329 intensities
minimal m/z	45
maximal m/z	989
download JCAMP DX	SpectrumJcampDx.ashx?id=72348e55-b1ff-4266-944c-f942e9725c10
download MSP	SpectrumMsp.ashx?id=72348e55-b1ff-4266-944c-f942e9725c10

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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