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Hippuric acid (1TMS)

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Replica Mass Spectra of Hippuric acid (1TMS)

replica	lib entry date	detection	method	species
1	12 May 2005		M[NIST]
2	26 November 2004		M[FAME4090]	Reference Substance
3	12 May 2005		M[NIST]
9	05 June 2013		MRI_2013
4	19 July 2007	MS-TOF	VAR5	Reference Substance
8	28 August 2012		MassBank GC 2010 Tsujimoto
6	12 May 2005		M[NIST]
7	30 March 2011		Fiehn_GC_2010
8 spectrum(a)

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

Spectrum Details

analyte	Hippuric acid (1TMS)
analyte InChI	InChI=1S/C12H17NO3Si/c1-17(2,3)16-11(14)9-13-12(15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,15)
analyte mass	251.35
chromatogram	6051hf_9
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	METB
retention time (sec)	676.31
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	105
maximal intensity	516,583
mass-intensity-peaks cardinality	426 intensities
minimal m/z	45
maximal m/z	998
download JCAMP DX	SpectrumJcampDx.ashx?id=43bac52a-2c64-4a90-9d68-aa33cebc25cd
download MSP	SpectrumMsp.ashx?id=43bac52a-2c64-4a90-9d68-aa33cebc25cd

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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