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3,4-Dihydroxyhydrocinnamic acid (3TMS)

 

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

replica	lib entry date	detection	method	species
5	05 June 2013		MRI_2013
2	19 July 2007	MS-TOF	VAR5	Reference Substance
3	12 May 2005		M[NIST]
4	19 July 2007	MS-TOF	MDN35	Reference Substance
4 spectrum(a)

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Spectrum Details

analyte	3,4-Dihydroxyhydrocinnamic acid (3TMS)
analyte InChI
analyte mass	398.72
chromatogram	4173GX64
citation
authors	Liebig F, Erban A, 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	01 February 2005
metabolite role	METB
retention time (sec)	1,203.55
retention index (VAR5 method, n-alkanes C10–C36)	1,940.6 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	143 intensities
minimal m/z	70
maximal m/z	402
download JCAMP DX	SpectrumJcampDx.ashx?id=4913e1f3-3cf4-486c-a650-155b65b9205f
download MSP	SpectrumMsp.ashx?id=4913e1f3-3cf4-486c-a650-155b65b9205f

GC-Method

name	M[6]
citation	Erban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatization	MEOX; TMS	Methoxyamination:90min40°C; Trimethylsilylation:45min40°C
detector	MS-TOF	MZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:water (4:1; v/v); 15min70°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	methanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning
RI	ALKANE	C12, C15, C18, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #525560 (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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