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Quinic acid, 3-caffeoyl-, trans- (6TMS)

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Replica Mass Spectra of Quinic acid, 3-caffeoyl-, trans- (6TMS)

replica	lib entry date	detection	method	species
1	01 September 2001	MS-Quad	M[2]	Standard Addition
2	19 July 2007	MS-TOF	MDN35	Reference Substance
4	11 September 2005		M[FAME4090]	Standard
18	17 March 2010	MS-TOF	VAR5	Brassica oleracea
19	30 March 2011		Fiehn_GC_2010
20	28 August 2012		MassBank GC 2010 Tsujimoto
6	19 July 2007	MS-TOF	VAR5	Reference Substance
7	01 May 2001	MS-TOF	M[EIGTMS]	Standard
8	15 March 2005	MS-TOF	M[6]	Reference Substance
9	19 January 2005	MS-QUAD	M[ROE]
14 spectrum(a)
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Spectrum Details

analyte	Quinic acid, 3-caffeoyl-, trans- (6TMS)
analyte InChI	InChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-29-24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(40-46(7,8)9)32(29)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32+,34-/m1/s1
analyte mass	787.4
chromatogram	4131GX5
citation
authors	Liebig F, Erban A, 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	15 March 2005
metabolite role	METB
retention time (sec)	1,834.88
retention index (VAR5 method, n-alkanes C10–C36)	3,107.77 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	167 intensities
minimal m/z	70
maximal m/z	420
download JCAMP DX	SpectrumJcampDx.ashx?id=a0d95abd-848a-4f6d-95d2-216a22bafc63
download MSP	SpectrumMsp.ashx?id=a0d95abd-848a-4f6d-95d2-216a22bafc63

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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