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Benzoic acid, 2,5-dihydroxy- (3TMS)

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Replica Mass Spectra of Benzoic acid, 2,5-dihydroxy- (3TMS)

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

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Spectrum Details

analyte	Benzoic acid, 2,5-dihydroxy- (3TMS)
analyte InChI	InChI=1S/C16H30O4Si3/c1-21(2,3)18-13-10-11-15(19-22(4,5)6)14(12-13)16(17)20-23(7,8)9/h10-12H,1-9H3
analyte mass	370.66
chromatogram	6032hf_19
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)	577.58
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	1,853,908
mass-intensity-peaks cardinality	577 intensities
minimal m/z	45
maximal m/z	1,000
download JCAMP DX	SpectrumJcampDx.ashx?id=265c05a3-1884-4e22-841b-352300d56b4a
download MSP	SpectrumMsp.ashx?id=265c05a3-1884-4e22-841b-352300d56b4a

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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