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Squalene, all-trans-

 

Replica Mass Spectra of Squalene, all-trans-

replicalib entry datedetectionmethodspecies
101 February 2005 MS-TOFM[6]Reference Substance
201 June 2003 MS-QuadM[2]Markhamia acuminata
319 July 2007 MS-TOFMDN35Reference Substance
425 January 2005 MS-TOFM[MOR] 
930 March 2011  Fiehn_GC_2010 
526 November 2004  M[FAME4090]Standard
701 May 2001 MS-TOFM[EIGTMS]Standard
819 July 2007 MS-TOFVAR5Reference Substance
8 spectrum(a)
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Spectrum Details

analyteSqualene, all-trans-
analyte InChIInChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
analyte mass410.72
chromatogram1313EC75
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 October 2001
metabolite roleMETB
retention time (sec)1,023.72
retention index (VAR5 method, n-alkanes C10–C36)2,824.48 (predicted, according to Strehmel, N. et.al)
base peak (m/z)81
maximal intensity999
mass-intensity-peaks cardinality34 intensities
minimal m/z70
maximal m/z363
download JCAMP DXSpectrumJcampDx.ashx?id=cac75a1f-f679-46ab-994b-bb36b73f3c9d
download MSPSpectrumMsp.ashx?id=cac75a1f-f679-46ab-994b-bb36b73f3c9d

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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