MassBank Record: FU000245



 XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:20V; ODS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000245
RECORD_TITLE: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:20V; 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 20.0 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 27.712 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-9000100010-1784a9dd5bc3501d9f21 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 365.8 1.944e3 42 370.4 1.525e3 33 371.1 5.645e3 123 497.0 1.734e3 38 497.8 9.187e3 200 498.5 1.937e3 42 516.1 2.329e3 51 516.9 4.741e3 103 517.5 7.520e2 16 573.6 2.044e3 45 574.3 1.014e3 22 643.0 1.065e3 23 643.6 1.668e3 36 644.4 1.013e3 22 705.5 5.510e2 12 719.9 1.627e3 36 720.7 9.480e2 21 735.7 3.395e3 74 736.6 1.244e3 27 848.9 5.390e2 12 866.7 9.410e2 21 867.4 4.638e3 101 868.5 4.361e3 95 869.5 1.415e3 31 880.8 1.407e3 31 881.6 3.383e3 74 882.6 1.943e3 42 966.9 8.240e2 18 968.0 6.540e2 14 968.9 5.130e2 11 1012.6 1.335e4 291 1013.4 4.578e4 999 1014.0 4.774e3 104 1014.5 4.319e4 942 1015.4 7.335e3 160 1016.0 8.220e2 18 //