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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
2	01 June 2003	MS-Quad	M[2]	Markhamia acuminata
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	6054hf_37
citation
authors	Boelling C, Liebig F, Erban A, 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	19 July 2007
metabolite role	METB
retention time (sec)	959.08
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	69
maximal intensity	222,191
mass-intensity-peaks cardinality	822 intensities
minimal m/z	46
maximal m/z	1,000
download JCAMP DX	SpectrumJcampDx.ashx?id=59c189cc-87aa-4547-8914-4bf3df9d5f5b
download MSP	SpectrumMsp.ashx?id=59c189cc-87aa-4547-8914-4bf3df9d5f5b

GC-Method

name	MDN35
citation	Kopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany

attribute	text	details
deconvolution	ChromaTOF	BASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatization	MEOX; MSTFA	METHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detector	MS-TOF	m/z = 70-600; scans:20/s;
extraction	chloroform:dH2O	(2:1; v/v); chloroform (20°C); dH2O (4°C)
ion source	EI	70eV
RI	FAME, d6-Cholesterole	FAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separation	GC	COLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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