MassBank Record: FU000265



 FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:15V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000265
RECORD_TITLE: FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:15V; [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 15.0 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 7.538 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: splash10-08fr-0027179000-192215b0e3362aa7ebc7 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 203.3 6.943e3 55 203.9 5.554e4 436 204.5 1.823e3 14 264.8 3.359e3 26 310.0 3.140e3 25 310.7 7.346e4 577 311.3 1.436e4 113 312.1 1.404e3 11 349.1 1.086e4 85 349.7 8.781e4 690 350.3 2.840e3 22 410.6 1.308e3 10 455.9 4.513e3 35 456.8 1.877e4 147 467.3 4.510e3 35 468.1 3.048e3 24 512.7 8.207e3 64 513.4 1.147e5 901 514.1 5.655e4 444 514.9 1.291e3 10 612.8 3.509e3 28 613.6 6.815e3 54 623.9 1.671e3 13 631.8 2.066e3 16 640.7 1.901e3 15 641.5 6.192e3 49 658.7 4.579e4 360 659.4 1.272e5 999 660.1 3.081e4 242 661.0 5.205e3 41 //