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Cholesterol (1TMS)

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Replica Mass Spectra of Cholesterol (1TMS)

replica	lib entry date	detection	method	species
1	01 June 2003	MS-Quad	M[2]	Markhamia acuminata
2	01 May 2003	MS-Quad	M[2]	Newbouldia laevis (P. Beauv.) Seem. ex Bureau
19	30 March 2011		Fiehn_GC_2010
3	12 May 2005		M[NIST]
5	01 January 2003	MS-Quad	M[2]	Standard
6	26 November 2004		M[FAME4090]	Standard
7	16 September 2004	MS-Quad	M[2]	Reference Substance
8	23 December 2003	MS-Quad	M[2]	Ovis aries
9	12 May 2005		M[NIST]
11	12 May 2005		M[NIST]
17 spectrum(a)
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Spectrum Details

analyte	Cholesterol (1TMS)
analyte InChI	InChI=1S/C30H54OSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h12,21-22,24-28H,9-11,13-20H2,1-8H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1
analyte mass	458.84
chromatogram	1135EC30
citation	Wagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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 May 2001
metabolite role	METB
retention time (sec)	1,151.22
retention index (VAR5 method, n-alkanes C10–C36)	3,193.18 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	129
maximal intensity	999
mass-intensity-peaks cardinality	81 intensities
minimal m/z	75
maximal m/z	580
download JCAMP DX	SpectrumJcampDx.ashx?id=c42fd66b-3556-44e2-8fe7-8c2bba96baa8
download MSP	SpectrumMsp.ashx?id=c42fd66b-3556-44e2-8fe7-8c2bba96baa8

GC-Method

name	M[EIGTMS]
citation	Wagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detector	MS-TOF	MZ:70-600; SCANS:6/s; Pegasus II 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, 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:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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