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Quinic acid (5TMS)

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Replica Mass Spectra of Quinic acid (5TMS)

replica	lib entry date	detection	method	species
1	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
21	28 August 2012		MassBank GC 2010 Tsujimoto
2	01 February 2005	MS-TOF	M[6]	Reference Substance
3	26 November 2004		M[FAME4090]	Standard
20	30 March 2011		Fiehn_GC_2010
22	05 June 2013		MRI_2013
18	17 March 2010	MS-TOF	VAR5	Brassica oleracea
6	01 September 2001	MS-Quad	M[2]	Standard Addition
7	19 July 2007	MS-TOF	VAR5	Reference Substance
8	19 July 2007	MS-TOF	VAR5	Reference Substance
19 spectrum(a)
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Spectrum Details

analyte	Quinic acid (5TMS)
analyte InChI	InChI=1S/C22H52O6Si5/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9/h18-20H,16-17H2,1-15H3/t18-,19-,20-,22+/m1/s1
analyte mass	553.07
chromatogram	2236BN50
citation	Schauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
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	01 August 2002
metabolite role	METB
retention time (sec)	1,623.96
retention index (VAR5 method, n-alkanes C10–C36)	1,844.56 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	113 intensities
minimal m/z	48
maximal m/z	538
download JCAMP DX	SpectrumJcampDx.ashx?id=e9071564-6984-4e9b-aa7b-69307faec75b
download MSP	SpectrumMsp.ashx?id=e9071564-6984-4e9b-aa7b-69307faec75b

GC-Method

name	M[2]
citation	Roessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detector	MS-Quad	m/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, 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, 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, #NA (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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