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Quinic acid, 1-caffeoyl-, trans- (6TMS)

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Replica Mass Spectra of Quinic acid, 1-caffeoyl-, trans- (6TMS)

replica	lib entry date	detection	method	species
1	01 May 2001	MS-TOF	M[EIGTMS]	Standard
3	19 July 2007	MS-TOF	MDN35	Reference Substance
4	19 July 2007	MS-TOF	VAR5	Reference Substance
5	01 February 2005	MS-TOF	M[6]	Reference Substance
6	01 October 2001	MS-TOF	M[EIGTMS]	Standard
5 spectrum(a)

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Spectrum Details

analyte	Quinic acid, 1-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)37-34(33(36)43-49(16,17)18)24-29(40-46(7,8)9)32(42-48(13,14)15)30(25-34)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	1090DK05
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 March 2001
metabolite role	METB
retention time (sec)	2,799.96
retention index (VAR5 method, n-alkanes C10–C36)	3,398.85 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	50 intensities
minimal m/z	45
maximal m/z	373
download JCAMP DX	SpectrumJcampDx.ashx?id=dbee39df-8c7b-4ef2-a512-2c3d140f7b54
download MSP	SpectrumMsp.ashx?id=dbee39df-8c7b-4ef2-a512-2c3d140f7b54

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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