MassBank Record: FU000244



 XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:10V; ODS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000244
RECORD_TITLE: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:10V; ODS
DATE: 2016.01.19 (2009.08.28, 2011.05.06)
AUTHORS: Matsuura FFaculty of Life Science and Biotechnology, Fukuyama University, Ohta MFaculty of Life Science and Biotechnology, Fukuyama University, Kittaka MFaculty of Life Science and Biotechnology, Fukuyama University, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; carrot glycoprotein

CH$NAME: XylManGlcNAcFucGlcNAc CH$NAME: Xyl-beta-1-2Man-beta1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C33H56N2O24 CH$EXACT_MASS: 864.32230 CH$SMILES: C(C4O)(C(OC(C(O)5)OCC(O)C5O)C(OC4CO)OC(C3CO)C(O)C(C(O3)OC(C1OC(O2)C(O)C(O)C(C(C)2)O)C(OC(O)C1NC(C)=O)CO)NC(C)=O)O CH$IUPAC: InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1 CH$LINK: CHEMSPIDER 24606149 CH$LINK: INCHIKEY YZUGNJJKBIRSES-AJNUFMRMSA-N
AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 27.527 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C42H67N3O25 MS$FOCUSED_ION: DERIVATIVE_MASS 1013.40636 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1014.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-9000000000-77d17f4ca4638fd64042 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 1012.6 1.237e4 151 1013.2 5.091e4 621 1014.2 8.195e4 999 1014.9 2.166e4 264 1015.7 5.623e3 69 //