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But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS)

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Replica Mass Spectra of But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS)

replica	lib entry date	detection	method	species
no spectra linked

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Spectrum Details

analyte	But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS)
analyte InChI
analyte mass	448.9
chromatogram	4157GX14
citation
authors	Liebig F, Erban A, 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 February 2005
metabolite role	METB
retention time (sec)	1,270.96
retention index (VAR5 method, n-alkanes C10–C36)	2,018.28 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	120 intensities
minimal m/z	70
maximal m/z	435
download JCAMP DX	SpectrumJcampDx.ashx?id=747afc3b-f59a-4647-b316-94ecb8be9a71
download MSP	SpectrumMsp.ashx?id=747afc3b-f59a-4647-b316-94ecb8be9a71

GC-Method

name	M[6]
citation	Erban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatization	MEOX; TMS	Methoxyamination:90min40°C; Trimethylsilylation:45min40°C
detector	MS-TOF	MZ:70-600; SCANS:20/s; Pegasus III 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, C18, 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, #525560 (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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