MassBank Record: FU000273



 GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE:25V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000273
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE:25V; [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$NAME: GalNAcFucGlcNAcThrNAc-I CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C28H47N3O18 CH$EXACT_MASS: 713.28546 CH$SMILES: N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O CH$IUPAC: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1 CH$LINK: CHEMSPIDER 24606158 CH$LINK: INCHIKEY YUNDIYNGCYJSTC-IFFAFSIISA-N
AC$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 25.0 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 12.081 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C37H58N4O19 MS$FOCUSED_ION: DERIVATIVE_MASS 862.36953 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 863.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ik9-0089262000-f4df9a2eee8b43b0070a PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 203.2 2.372e4 65 203.9 3.661e5 999 204.4 7.577e3 21 264.1 3.769e3 10 264.9 6.468e4 176 266.1 4.145e3 11 269.8 7.147e3 20 310.2 2.326e4 63 310.8 2.918e5 796 311.5 1.011e4 28 312.1 1.246e4 34 314.0 5.263e3 14 331.5 3.890e4 106 332.3 1.222e4 33 349.1 9.822e3 27 349.7 1.076e5 294 350.5 1.753e4 48 456.0 7.064e3 19 456.7 4.327e4 118 457.4 9.776e3 27 466.8 7.155e3 20 467.4 7.529e4 205 468.2 3.137e4 86 512.8 6.239e3 17 513.5 2.008e5 548 514.2 7.396e4 202 515.1 1.117e4 30 552.2 3.329e4 91 553.0 2.204e4 60 553.8 6.377e3 17 612.8 6.020e3 16 613.4 1.616e4 44 614.2 4.751e3 13 641.8 3.904e3 11 658.9 4.482e4 122 659.8 5.021e4 137 660.5 1.132e4 31 670.6 5.309e3 14 863.5 4.241e3 12 //