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Malic acid, 2-isopropyl- (3TMS)

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Replica Mass Spectra of Malic acid, 2-isopropyl- (3TMS)

replica	lib entry date	detection	method	species
1	01 September 2001	MS-TOF	M[EIGTMS]	Saccharomyces cerevisiae
7	28 August 2012		MassBank GC 2010 Tsujimoto
6	30 March 2011		Fiehn_GC_2010
2	19 July 2007	MS-TOF	VAR5	Reference Substance
4	19 July 2007	MS-TOF	MDN35	Reference Substance
5 spectrum(a)

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Spectrum Details

analyte	Malic acid, 2-isopropyl- (3TMS)
analyte InChI	InChI=1S/C16H36O5Si3/c1-13(2)16(21-24(9,10)11,15(18)20-23(6,7)8)12-14(17)19-22(3,4)5/h13H,12H2,1-11H3
analyte mass	392.71
chromatogram	NA(_27)
citation	Barsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230
authors	Barsch A, Puehse M, Persicke M, Bielefeld University, Department of Molecular Phytopathology (Prof. Niehaus K), D-33501 Bielefeld, Germany
lib entry date	12 October 2005
metabolite role	METB
retention time (sec)	1,434.6
retention index (VAR5 method, n-alkanes C10–C36)	1,571.48 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	213 intensities
minimal m/z	53
maximal m/z	542
download JCAMP DX	SpectrumJcampDx.ashx?id=660360cc-ca38-4148-bf10-c99a60e85a3f
download MSP	SpectrumMsp.ashx?id=660360cc-ca38-4148-bf10-c99a60e85a3f

GC-Method

name	M[BAR]
citation	Barsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA
derivatization	MEOX; TMS	Methoxyamination:90min37°C; Trimethylsilylation:30min37°C
detector	MS-TRAP	MZ:50-550; SCANS:2/s; PolarisQ; Thermo-Finnigan, Dreieich, Germany
extraction	methanol:water (4:1; v/v); 70°C
ion source	EI	70eV
metabolic inactivation	filtration; liquid nitrogen; lyophilization
partitioning	none
RI	ALKANE	C12, C15, C18, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane, 30m, ID:0.25mm, DF:0.25microm, EQUITY-5, #NA (Supelco, Bellfonte, CA, USA); PROGRAM:iso3min80°C, ramp3°C/min, iso1min300°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 250°C; TRANSFER:250°C; IONSOURCE:200°C

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