MassBank Record: FU000246



 XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; ODS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000246
RECORD_TITLE: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; 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 30.0 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 27.695 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: splash10-00dj-0009541100-bd6b57b1c45568c3b51a PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 324.6 8.970e2 32 325.2 9.090e2 33 365.2 1.690e3 61 365.9 1.107e4 397 366.5 1.290e3 46 370.2 5.073e3 182 370.9 2.784e4 999 371.6 3.837e3 138 372.5 1.390e3 50 486.6 5.880e2 21 497.2 7.432e3 267 497.9 2.157e4 774 498.6 8.940e2 32 511.2 9.450e2 34 513.4 7.200e2 26 516.4 4.260e3 153 517.3 1.776e3 64 527.4 1.659e3 60 573.0 2.555e3 92 573.7 1.090e4 391 574.5 3.628e3 130 575.4 9.350e2 34 642.9 5.790e2 21 643.7 3.057e3 110 644.5 6.200e2 22 688.9 8.120e2 29 690.0 1.379e3 49 705.3 6.350e2 23 717.4 5.810e2 21 719.6 2.463e3 88 734.6 7.500e2 27 735.4 2.511e3 90 736.2 4.388e3 157 867.6 1.441e3 52 868.5 1.487e3 53 882.6 1.322e3 47 1013.2 1.399e3 50 1014.2 2.530e3 91 1015.0 6.020e2 22 //