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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
219 July 2007 MS-TOFMDN35Reference Substance
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
815 March 2005 MS-TOFM[6]Reference Substance
919 January 2005 MS-QUADM[ROE] 
14 spectrum(a)
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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
chromatogram1164EK03
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
authorsKopka 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 date01 May 2001
metabolite roleMETB
retention time (sec) 
retention index (VAR5 method, n-alkanes C10–C36)3.107,77 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality233 intensities
minimal m/z70
maximal m/z463
download JCAMP DXSpectrumJcampDx.ashx?id=eae25582-cc6d-4106-9907-4b84becaba02
download MSPSpectrumMsp.ashx?id=eae25582-cc6d-4106-9907-4b84becaba02

GC-Method

nameM[EIGTMS]
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
attributetextdetails
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detectorMS-TOFMZ:70-600; SCANS:6/s; Pegasus II TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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