GOLM METABOLOME DATABASE

- home
- search
- ms analysis
  - library search
  - prediction
- GoBioSpace
- blog
- thanks to
- publications
- imprint
- privacy policy
- contact
- help

The GMD web site use latest HTML5 features! This message indicates backward compatibility problems in GMD's mass spectra, chemical compound structure and metabolite profile visualizations. As your browser does not support the HTML5 <canvas> element, please consider to upgrade to a HTML5 ready web browser, including Microsoft Internet Explorer, Mozilla Firefox, Apple Safari, Google Chrome and Opera, to fully enjoy GMD's functionalities!

How would you rate the quality of this mass spectrum?

poor, not helpful

outstanding, most helpful.

This spectrum was 0 times rated; on average=0.0

Quinic acid (5TMS)

This png spectrum visualization works for backward compatibility reasons only, as your browser does not support the HTML5 <canvas> element. To enjoy zoom-in functionality please upgrade to a HTML5 ready Browser!

Replica Mass Spectra of Quinic acid (5TMS)

replica	lib entry date	detection	method	species
1	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
21	28 August 2012		MassBank GC 2010 Tsujimoto
3	26 November 2004		M[FAME4090]	Standard
20	30 March 2011		Fiehn_GC_2010
22	05 June 2013		MRI_2013
18	17 March 2010	MS-TOF	VAR5	Brassica oleracea
5	01 August 2002	MS-Quad	M[2]	Lotus japonicus (Regel) K. Larsen
6	01 September 2001	MS-Quad	M[2]	Standard Addition
7	19 July 2007	MS-TOF	VAR5	Reference Substance
8	19 July 2007	MS-TOF	VAR5	Reference Substance
19 spectrum(a)
Page of 2 Results per page:

rotate: click+drag; translate: alt+click+drag; zoom: mousewheel; save: mol

Spectrum Details

analyte	Quinic acid (5TMS)
analyte InChI	InChI=1S/C22H52O6Si5/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9/h18-20H,16-17H2,1-15H3/t18-,19-,20-,22+/m1/s1
analyte mass	553.07
chromatogram	4132GX14
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	01 February 2005
metabolite role	METB
retention time (sec)	1,166.44
retention index (VAR5 method, n-alkanes C10–C36)	1,844.56 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	199 intensities
minimal m/z	70
maximal m/z	539
download JCAMP DX	SpectrumJcampDx.ashx?id=eb3b4c32-b80c-4db6-b384-33ef46b338c3
download MSP	SpectrumMsp.ashx?id=eb3b4c32-b80c-4db6-b384-33ef46b338c3

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

comments on this mass spectrum

Post a Comment

Name:
Website:
Email:
Comments:
		*

Top