MassBank Record: FU000266



 FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:20V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000266
RECORD_TITLE: FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:20V; [M+H]+
DATE: 2016.01.19 (2009.09.11, 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
PUBLICATION: Ohta, M., Matsuura, F., Kobayashi, Y., Shigeta, S., Ono, K., and Oka, S. (1991) Further characterization of allergenically active oligosaccharitols isolated from a sea squirt H-antigen. Arch. Biochem. Biophys. 290, 474-483. [PMID: 1656880]
COMMENT: [Chemical] Source; sea squirt H-antigen (limited periodate oxide)

CH$NAME: FucGlcNAcThrNAc CH$NAME: Fuc-alpha-1-3GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C20H34N2O13 CH$EXACT_MASS: 510.20609 CH$SMILES: CC(=O)NC([H])(CO)C([H])(C=O)OC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1 CH$IUPAC: InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1 CH$LINK: CHEMSPIDER 24606156 CH$LINK: INCHIKEY HJGQTBSNOJLBTK-HQXYHDJISA-N
AC$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 897 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 TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 82/18 at 0 min, 68/32 at 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C29H45N3O14 MS$FOCUSED_ION: DERIVATIVE_MASS 659.29015 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 660.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ik9-0089131000-3ca410d341d53ab9c10e PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 203.3 1.130e4 76 203.9 1.489e5 999 204.5 4.209e3 28 264.8 2.483e4 167 265.4 2.994e3 20 292.7 2.097e3 14 310.2 9.650e3 65 310.9 1.228e5 824 311.5 4.058e3 27 312.3 1.538e3 10 349.1 8.869e3 60 349.7 4.475e4 300 350.4 4.321e3 29 410.6 1.665e3 11 456.2 6.331e3 42 457.0 7.158e3 48 461.0 1.593e3 11 467.5 1.751e4 117 468.2 3.212e3 22 512.9 1.839e4 123 513.6 4.748e4 319 514.3 7.002e3 47 612.8 3.193e3 21 613.8 5.192e3 35 658.9 6.224e3 42 659.8 1.264e4 85 660.7 1.855e3 12 //