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myo-Inositol-1-phosphate (7TMS)


Replica Mass Spectra of myo-Inositol-1-phosphate (7TMS)

replicalib entry datedetectionmethodspecies
222 January 2005 MS-QUADM[ROE] 
312 May 2005  M[NIST] 
401 October 2001 MS-TOFM[EIGTMS]Saccharomyces cerevisiae
511 September 2005  M[FAME4090]Standard
601 May 2001 MS-TOFM[EIGTMS]Standard Addition
812 October 2005 MS-TRAPM[BAR] 
901 November 2001 MS-QuadM[2]Standard
1012 May 2005  M[NIST] 
8 spectrum(a)
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Spectrum Details

analytemyo-Inositol-1-phosphate (7TMS)
analyte InChIInChI=1S/C27H69O9PSi7/c1-38(2,3)30-23-22(29-37(28,35-43(16,17)18)36-44(19,20)21)24(31-39(4,5)6)26(33-41(10,11)12)27(34-42(13,14)15)25(23)32-40(7,8)9/h22-27H,1-21H3/t22-,23-,24-,25+,26-,27-/m1/s1
analyte mass765.4
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 November 2001
metabolite roleMETB
retention time (sec)897.54
retention index (VAR5 method, n-alkanes C10–C36)2,414.29 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality117 intensities
minimal m/z72
maximal m/z433
download JCAMP DXSpectrumJcampDx.ashx?id=94f3041e-f5fb-47fe-9c6f-349c5d3080ba
download MSPSpectrumMsp.ashx?id=94f3041e-f5fb-47fe-9c6f-349c5d3080ba


citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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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