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Phosphoenolpyruvic acid (3TMS)

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Replica Mass Spectra of Phosphoenolpyruvic acid (3TMS)

replica	lib entry date	detection	method	species
9	05 June 2013		MRI_2013
1	22 February 2005	MS-TOF	M[STR]
2	22 February 2005	MS-TOF	M[STR]
8	28 August 2012		MassBank GC 2010 Tsujimoto
6	03 November 2010		Schomburg_GC_2010
7	30 March 2011		Fiehn_GC_2010
4	19 July 2007	MS-TOF	VAR5	Reference Substance
7 spectrum(a)

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Spectrum Details

analyte	Phosphoenolpyruvic acid (3TMS)
analyte InChI	InChI=1S/C12H29O6PSi3/c1-11(12(13)16-20(2,3)4)15-19(14,17-21(5,6)7)18-22(8,9)10/h1H2,2-10H3
analyte mass	384.59
chromatogram	6069hf_8
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)	511.88
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	383,080
mass-intensity-peaks cardinality	479 intensities
minimal m/z	45
maximal m/z	998
download JCAMP DX	SpectrumJcampDx.ashx?id=0a885bd8-bc28-405f-be81-6ead627d0160
download MSP	SpectrumMsp.ashx?id=0a885bd8-bc28-405f-be81-6ead627d0160

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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