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1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)- (4TMS)

 

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Replica Mass Spectra of 1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)- (4TMS)

replica	lib entry date	detection	method	species
2	31 March 2011	MS-TOF	VAR5
1 spectrum(a)

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Spectrum Details

analyte	1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)- (4TMS)
analyte InChI	InChI=1S/C22H46O5Si4/c1-23-20-16-18(14-15-19(20)25-29(5,6)7)22(27-31(11,12)13)21(26-30(8,9)10)17-24-28(2,3)4/h14-16,21-22H,17H2,1-13H3
analyte mass	502.94
chromatogram	3184BF20
citation	Schauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
authors	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	27 October 2003
metabolite role	MST
retention time (sec)	1,818.18
retention index (VAR5 method, n-alkanes C10–C36)	2,003.31 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	297
maximal intensity	999
mass-intensity-peaks cardinality	59 intensities
minimal m/z	43
maximal m/z	488
download JCAMP DX	SpectrumJcampDx.ashx?id=140d9bd1-e7e5-4095-a635-985bcbf34d5c
download MSP	SpectrumMsp.ashx?id=140d9bd1-e7e5-4095-a635-985bcbf34d5c

GC-Method

name	M[2]
citation	Roessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detector	MS-Quad	m/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, 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, 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, #NA (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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