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, 5-caffeoyl-, trans- (6TMS)

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, 5-caffeoyl-, trans- (6TMS)

replica	lib entry date	detection	method	species
1	19 July 2007	MS-TOF	MDN35	Reference Substance
2	19 July 2007	MS-TOF	VAR5	Reference Substance
8	17 March 2010	MS-TOF	VAR5	Brassica oleracea
7	17 March 2010	MS-TOF	VAR5	Solanum tuberosum
4	01 February 2005	MS-TOF	M[6]	Reference Substance
5	01 October 2001	MS-TOF	M[EIGTMS]	Standard
6	01 May 2001	MS-TOF	M[EIGTMS]	Standard
7 spectrum(a)

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

Spectrum Details

analyte	Quinic acid, 5-caffeoyl-, trans- (6TMS)
analyte InChI	InChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-29-24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(40-46(7,8)9)32(29)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32-,34+/m1/s1
analyte mass	787.4
chromatogram	1267BK12
citation	Schauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
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 September 2001
metabolite role	METB
retention time (sec)	2,684.64
retention index (VAR5 method, n-alkanes C10–C36)	3,184.44 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	50 intensities
minimal m/z	41
maximal m/z	448
download JCAMP DX	SpectrumJcampDx.ashx?id=2881a859-f88c-4df4-9a07-4381a6fcd73e
download MSP	SpectrumMsp.ashx?id=2881a859-f88c-4df4-9a07-4381a6fcd73e

GC-Method

name	M[2]
citation	Roessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detector	MS-Quad	m/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, 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: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