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Squalene, all-trans-

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Replica Mass Spectra of Squalene, all-trans-

replica	lib entry date	detection	method	species
1	01 February 2005	MS-TOF	M[6]	Reference Substance
3	19 July 2007	MS-TOF	MDN35	Reference Substance
4	25 January 2005	MS-TOF	M[MOR]
9	30 March 2011		Fiehn_GC_2010
5	26 November 2004		M[FAME4090]	Standard
6	01 October 2001	MS-TOF	M[EIGTMS]	Standard Addition
7	01 May 2001	MS-TOF	M[EIGTMS]	Standard
8	19 July 2007	MS-TOF	VAR5	Reference Substance
8 spectrum(a)

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Spectrum Details

analyte	Squalene, all-trans-
analyte InChI	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
analyte mass	410.72
chromatogram	3157BF06
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	01 June 2003
metabolite role	METB
retention time (sec)	2,467.74
retention index (VAR5 method, n-alkanes C10–C36)	2,824.48 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	69
maximal intensity	999
mass-intensity-peaks cardinality	75 intensities
minimal m/z	41
maximal m/z	410
download JCAMP DX	SpectrumJcampDx.ashx?id=cb005299-6a1f-43ca-b74b-4844896e408b
download MSP	SpectrumMsp.ashx?id=cb005299-6a1f-43ca-b74b-4844896e408b

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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