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Lactose (1MEOX) (8TMS) BP

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Replica Mass Spectra of Lactose (1MEOX) (8TMS) BP

replica	lib entry date	detection	method	species
10	30 March 2011		Fiehn_GC_2010
1	19 July 2007	MS-TOF	VAR5	Reference Substance
2	01 January 2003	MS-Quad	M[2]	Standard
3	01 November 2001	MS-TOF	M[EIGTMS]	Reference Substance
4	12 October 2005	MS-TRAP	M[BAR]
5	22 January 2005	MS-QUAD	M[ROE]
11	28 August 2012		MassBank GC 2010 Kusano
7	01 May 2001	MS-TOF	M[EIGTMS]	Nicotiana tabacum
12	05 June 2013		MRI_2013
8	25 January 2005	MS-TOF	M[MOR]
11 spectrum(a)
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Spectrum Details

analyte	Lactose (1MEOX) (8TMS) BP
analyte InChI	InChI=1S/C37H89NO11Si8/c1-39-38-26-29(44-52(8,9)10)33(46-54(14,15)16)32(31(45-53(11,12)13)28-41-51(5,6)7)43-37-36(49-57(23,24)25)35(48-56(20,21)22)34(47-55(17,18)19)30(42-37)27-40-50(2,3)4/h26,29-37H,27-28H2,1-25H3/b38-26-
analyte mass	948.79
chromatogram	4173GX84
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)	1,624.66
retention index (VAR5 method, n-alkanes C10–C36)	2,697.77 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	174 intensities
minimal m/z	70
maximal m/z	599
download JCAMP DX	SpectrumJcampDx.ashx?id=05fbbd85-faaa-4739-80ef-7690f67effcb
download MSP	SpectrumMsp.ashx?id=05fbbd85-faaa-4739-80ef-7690f67effcb

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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