GOLM METABOLOME DATABASE
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, 3-caffeoyl-, trans- (6TMS)

 

Replica Mass Spectra of Quinic acid, 3-caffeoyl-, trans- (6TMS)

replicalib entry datedetectionmethodspecies
101 September 2001 MS-QuadM[2]Standard Addition
315 March 2005 MS-TOFM[6]Reference Substance
411 September 2005  M[FAME4090]Standard
1817 March 2010 MS-TOFVAR5Brassica oleracea
1930 March 2011  Fiehn_GC_2010 
2028 August 2012  MassBank GC 2010 Tsujimoto 
619 July 2007 MS-TOFVAR5Reference Substance
701 May 2001 MS-TOFM[EIGTMS]Standard
815 March 2005 MS-TOFM[6]Reference Substance
919 January 2005 MS-QUADM[ROE] 
14 spectrum(a)
rotate: click+drag; translate: alt+click+drag; zoom: mousewheel; save: mol

Spectrum Details

analyteQuinic acid, 3-caffeoyl-, trans- (6TMS)
analyte InChIInChI=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 mass787.4
chromatogram6082hf_32
citation 
authorsBoelling 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 date19 July 2007
metabolite roleMETB
retention time (sec)1,000.44
retention index (VAR5 method, n-alkanes C10–C36) 
base peak (m/z)73
maximal intensity684.838
mass-intensity-peaks cardinality612 intensities
minimal m/z45
maximal m/z988
download JCAMP DXSpectrumJcampDx.ashx?id=ac253fc2-dd72-4e07-bdda-1bb3e02fc583
download MSPSpectrumMsp.ashx?id=ac253fc2-dd72-4e07-bdda-1bb3e02fc583

GC-Method

nameMDN35
citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
attributetextdetails
deconvolutionChromaTOFBASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatizationMEOX; MSTFAMETHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detectorMS-TOFm/z = 70-600; scans:20/s;
extractionchloroform:dH2O (2:1; v/v); chloroform (20°C); dH2O (4°C)
ion sourceEI70eV
RIFAME, d6-CholesteroleFAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separationGCCOLUMN: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

comments on this mass spectrum

Post a Comment
Name:
 
Website:  
Email:
Comments:
service last updated 17/02/2017 © 2008-2014 Golm Metabolome Database - All rights reserved
Top