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Isocitric acid (4TMS)

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Replica Mass Spectra of Isocitric acid (4TMS)

replica	lib entry date	detection	method	species
25	28 August 2012		MassBank GC 2010 Kusano
1	11 September 2005		M[FAME4090]	Standard
2	19 January 2005	MS-QUAD	M[ROE]
27	28 August 2012		MassBank GC 2010 Ara
3	19 July 2007	MS-TOF	MDN35	Reference Substance
26	28 August 2012		MassBank GC 2010 Tsujimoto
29	05 June 2013		MRI_2013
6	01 October 2001	MS-TOF	M[EIGTMS]	Standard
8	12 May 2005		M[NIST]
9	22 February 2005	MS-TOF	M[STR]
25 spectrum(a)
Page of 3 Results per page:

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Spectrum Details

analyte	Isocitric acid (4TMS)
analyte InChI	InChI=1S/C18H40O7Si4/c1-26(2,3)22-15(19)13-14(17(20)24-28(7,8)9)16(23-27(4,5)6)18(21)25-29(10,11)12/h14,16H,13H2,1-12H3
analyte mass	480.85
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-METB
retention time (sec)	1,767.6
retention index (VAR5 method, n-alkanes C10–C36)	1,805.92 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	273
maximal intensity	999
mass-intensity-peaks cardinality	227 intensities
minimal m/z	52
maximal m/z	535
download JCAMP DX	SpectrumJcampDx.ashx?id=0b4987a7-7060-4348-a33a-98b2a46dcdf0
download MSP	SpectrumMsp.ashx?id=0b4987a7-7060-4348-a33a-98b2a46dcdf0

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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