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Lithocholic acid (2TMS)

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Replica Mass Spectra of Lithocholic acid (2TMS)

replica	lib entry date	detection	method	species
1	19 July 2007	MS-TOF	VAR5	Reference Substance
1 spectrum(a)

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Spectrum Details

analyte	Lithocholic acid (2TMS)
analyte InChI	InChI=1S/C30H56O3Si2/c1-21(10-15-28(31)33-35(7,8)9)25-13-14-26-24-12-11-22-20-23(32-34(4,5)6)16-18-29(22,2)27(24)17-19-30(25,26)3/h21-27H,10-20H2,1-9H3/t21-,22?,23-,24+,25-,26+,27+,29+,30-/m1/s1
analyte mass	520.94
chromatogram	6023hf_29
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
retention time (sec)	1,091.96
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	75
maximal intensity	197,890
mass-intensity-peaks cardinality	468 intensities
minimal m/z	45
maximal m/z	972
download JCAMP DX	SpectrumJcampDx.ashx?id=6c99c989-e4fa-4f4d-969f-f31d329f6114
download MSP	SpectrumMsp.ashx?id=6c99c989-e4fa-4f4d-969f-f31d329f6114

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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