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Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS)

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Replica Mass Spectra of Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS)

replica	lib entry date	detection	method	species
2	12 May 2005		M[NIST]
3	07 September 2004	MS-Quad	M[2]	Nicotiana tabacum
4	25 January 2005	MS-TOF	M[MOR]
6	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
8	01 May 2003	MS-Quad	M[2]	Spathodea campanulata P. Beauv.
9	28 August 2012		MassBank GC 2010 Kusano
6 spectrum(a)

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Spectrum Details

analyte	Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS)
analyte InChI	InChI=1S/C21H38O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-
analyte mass	350.61
chromatogram	1180EC46
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)	859.56
retention index (VAR5 method, n-alkanes C10–C36)	2,217.41 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	75
maximal intensity	999
mass-intensity-peaks cardinality	147 intensities
minimal m/z	72
maximal m/z	361
download JCAMP DX	SpectrumJcampDx.ashx?id=bc4ee730-9980-4c61-8608-0b60886eafe7
download MSP	SpectrumMsp.ashx?id=bc4ee730-9980-4c61-8608-0b60886eafe7

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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