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Stigmasterol (1TMS)

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Replica Mass Spectra of Stigmasterol (1TMS)

replica	lib entry date	detection	method	species
1	19 July 2007	MS-TOF	MDN35	Reference Substance
3	01 June 2003	MS-Quad	M[2]	Kigelia africana (Lam.) Benth.
18	30 March 2011		Fiehn_GC_2010
4	01 May 2003	MS-Quad	M[2]	Newbouldia laevis (P. Beauv.) Seem. ex Bureau
5	01 December 2002	MS-Quad	M[2]	Cucurbita pepo
6	26 November 2004		M[FAME4090]	Standard
7	12 May 2005		M[NIST]
8	01 May 2001	MS-TOF	M[EIGTMS]	Standard
9	19 July 2007	MS-TOF	VAR5	Reference Substance
10	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
17 spectrum(a)
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Spectrum Details

analyte	Stigmasterol (1TMS)
analyte InChI	InChI=1S/C32H56OSi/c1-10-24(22(2)3)12-11-23(4)28-15-16-29-27-14-13-25-21-26(33-34(7,8)9)17-19-31(25,5)30(27)18-20-32(28,29)6/h11-13,22-24,26-30H,10,14-21H2,1-9H3/b12-11+/t23-,24?,26+,27+,28-,29+,30+,31+,32-/m1/s1
analyte mass	484.87
chromatogram	4173GX79
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	15 March 2005
metabolite role	METB
retention time (sec)	1,903.56
retention index (VAR5 method, n-alkanes C10–C36)	3,295.3 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	83
maximal intensity	999
mass-intensity-peaks cardinality	267 intensities
minimal m/z	70
maximal m/z	598
download JCAMP DX	SpectrumJcampDx.ashx?id=581d3f1a-e601-41b4-a42b-18371c82897b
download MSP	SpectrumMsp.ashx?id=581d3f1a-e601-41b4-a42b-18371c82897b

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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