Aspartic acid (3TMS)

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Replica Mass Spectra of Aspartic acid (3TMS)

replica	lib entry date	detection	method	species
3	09 December 2004	MS-TOF	M[6]	Oryza sativa
7	01 October 2001	MS-TOF	M[EIGTMS]	Saccharomyces cerevisiae
2 spectrum(a)

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Spectrum Details

analyte	Aspartic acid (3TMS)
analyte InChI
analyte mass	353
chromatogram	4324GX57
citation
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	09 December 2004
metabolite role	IS (QUAN)
retention time (sec)	944.58
retention index (VAR5 method, n-alkanes C10–C36)	1,510.51 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	88 intensities
minimal m/z	70
maximal m/z	353
download JCAMP DX	SpectrumJcampDx.ashx?id=6225436b-1301-4c77-b653-0dcd07588d65
download MSP	SpectrumMsp.ashx?id=6225436b-1301-4c77-b653-0dcd07588d65

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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