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Aconitic acid, cis- (3TMS)

 

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Replica Mass Spectra of Aconitic acid, cis- (3TMS)

replica	lib entry date	detection	method	species
1	01 November 2001	MS-Quad	M[2]	Standard
2	19 July 2007	MS-TOF	MDN35	Reference Substance
3	26 November 2004		M[FAME4090]	Standard
22	28 August 2012		MassBank GC 2010 Ara
5	22 February 2005	MS-TOF	M[STR]
6	01 November 2001	MS-TOF	M[EIGTMS]	Standard
17	17 March 2010	MS-TOF	VAR5	Solanum tuberosum
21	28 August 2012		MassBank GC 2010 Tsujimoto
7	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
19	03 November 2010		Schomburg_GC_2010
22 spectrum(a)
Page of 3     Results per page: 5 10 25 50 100 500

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Spectrum Details

analyte	Aconitic acid, cis- (3TMS)
analyte InChI	InChI=1S/C15H30O6Si3/c1-22(2,3)19-13(16)10-12(15(18)21-24(7,8)9)11-14(17)20-23(4,5)6/h10H,11H2,1-9H3/b12-10-
analyte mass	390.65
chromatogram	NA(_43)
citation
authors	Moritz T, Umea Plant Science Centre, Department of Forest Genetics and Plant Physiology, Swedish University of Agricultural Sciences, SE-901 83 Umea, Sweden
lib entry date	25 January 2005
metabolite role	METB
retention time (sec)	309.3
retention index (VAR5 method, n-alkanes C10–C36)	1,741.79 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	164 intensities
minimal m/z	53
maximal m/z	378
download JCAMP DX	SpectrumJcampDx.ashx?id=d084e850-a938-473f-a18a-49d84235cb63
download MSP	SpectrumMsp.ashx?id=d084e850-a938-473f-a18a-49d84235cb63

GC-Method

name	M[MOR]
citation	Gullberg J, Jonsson P, Nordström A, Sjöström M, Moritz T (2004) Anal Biochem 331, 283-295

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:NA; SMOOTHING:NA; WIDTH:2; SN:>10
derivatization	MEOX; TMS	METHOXYAMINATION: 60min60°C, 960min20°C; SILYLATION:>60min40°C
detector	MS-TOF	m/z:50-800; SCANS:30/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:chloroform:water (3:1:1; v/v/v) 15min at 60°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	none
RI	ALKANE	C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane, 10m, ID:0.18mm, DF:0.18µm, DB-5-MS (J&W Scientific, Folsom, CA, USA); PROGRAM: iso 2min at 70°C, ramp 40°C/min, iso 1min at 320°C; FLOW:Helium, 1.0ml/min: INJECTION:1µL, splitless, 270°C; TRANSFER:250°C; IONSOURCE:200°C

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