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Ursolic acid (2TMS)

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Replica Mass Spectra of Ursolic acid (2TMS)

replica	lib entry date	detection	method	species
1	01 May 2003	MS-Quad	M[2]	Newbouldia laevis (P. Beauv.) Seem. ex Bureau
2	01 May 2003	MS-Quad	M[2]	Spathodea campanulata P. Beauv.
3	01 June 2003	MS-Quad	M[2]	Markhamia acuminata
4	15 March 2005	MS-TOF	M[6]	Reference Substance
6	01 June 2003	MS-Quad	M[2]	Kigelia africana (Lam.) Benth.
7	01 January 2003	MS-Quad	M[2]	Standard
6 spectrum(a)

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Spectrum Details

analyte	Ursolic acid (2TMS)
analyte InChI	InChI=1S/C36H64O3Si2/c1-24-16-21-36(31(37)39-41(11,12)13)23-22-34(6)26(30(36)25(24)2)14-15-28-33(5)19-18-29(38-40(8,9)10)32(3,4)27(33)17-20-35(28,34)7/h14,24-25,27-30H,15-23H2,1-13H3/t24-,25+,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1
analyte mass	601.06
chromatogram	4154GX26
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)	2,057.35
retention index (VAR5 method, n-alkanes C10–C36)	3,649.15 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	231 intensities
minimal m/z	70
maximal m/z	600
download JCAMP DX	SpectrumJcampDx.ashx?id=409c34cc-5259-4f6a-bc2e-c2f268c38a34
download MSP	SpectrumMsp.ashx?id=409c34cc-5259-4f6a-bc2e-c2f268c38a34

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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