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Docosanoic acid (1TMS)

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Replica Mass Spectra of Docosanoic acid (1TMS)

replica	lib entry date	detection	method	species
1	19 July 2007	MS-TOF	MDN35	Reference Substance
7	30 March 2011		Fiehn_GC_2010
2	19 July 2007	MS-TOF	VAR5	Reference Substance
3	01 May 2001	MS-TOF	M[EIGTMS]	Standard
8	28 August 2012		MassBank GC 2010 Tsujimoto
5	26 November 2004		M[FAME4090]	Standard
6	12 May 2005		M[NIST]
7 spectrum(a)

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Spectrum Details

analyte	Docosanoic acid (1TMS)
analyte InChI	InChI=1S/C25H52O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-28(2,3)4/h5-24H2,1-4H3
analyte mass	412.77
chromatogram	1180EC85
citation	Wagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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 June 2001
metabolite role	METB
retention time (sec)	994.62
retention index (VAR5 method, n-alkanes C10–C36)	2,648.93 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	117
maximal intensity	999
mass-intensity-peaks cardinality	35 intensities
minimal m/z	70
maximal m/z	413
download JCAMP DX	SpectrumJcampDx.ashx?id=d7bf46c5-dce7-472f-94ff-a39ced2a06f4
download MSP	SpectrumMsp.ashx?id=d7bf46c5-dce7-472f-94ff-a39ced2a06f4

GC-Method

name	M[EIGTMS]
citation	Wagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detector	MS-TOF	MZ:70-600; SCANS:6/s; Pegasus II TOF-MS; LECO, St. Joseph, MI, 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: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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