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Phyllodihydroquinone (2TMS)

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Replica Mass Spectra of Phyllodihydroquinone (2TMS)

replica	lib entry date	detection	method	species
3	14 April 2010	MS-TOF	VAR5	Reference Substance
1 spectrum(a)

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Spectrum Details

analyte	Phyllodihydroquinone (2TMS)
analyte InChI	InChI=1S/C37H64O2Si2/c1-28(2)18-15-19-29(3)20-16-21-30(4)22-17-23-31(5)26-27-33-32(6)36(38-40(7,8)9)34-24-13-14-25-35(34)37(33)39-41(10,11)12/h13-14,24-26,28-30H,15-23,27H2,1-12H3/b31-26+/t29-,30-/m1/s1
analyte mass	597.08
chromatogram	4206GX217
citation
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	07 September 2004
metabolite role	METB
retention time (sec)
retention index (VAR5 method, n-alkanes C10–C36)	3,452.43 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	282 intensities
minimal m/z	70
maximal m/z	600
download JCAMP DX	SpectrumJcampDx.ashx?id=c842a1ef-9233-4f1b-9959-cf971b5668ed
download MSP	SpectrumMsp.ashx?id=c842a1ef-9233-4f1b-9959-cf971b5668ed

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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