MassBank Record: FU000291



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

ACCESSION: FU000291
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II CH$NAME: GalNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc-beta-1-2GA (GA, glycolaldehyde) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C24H40N2O16 CH$EXACT_MASS: 612.23778 CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1 CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1 CH$LINK: CHEMSPIDER 24606164 CH$LINK: INCHIKEY HVUVLPLEPNJPQG-MKZPGMNCSA-N
AC$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 11.858 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C33H51N3O17 MS$FOCUSED_ION: DERIVATIVE_MASS 761.32185 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 762.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0095200000-74c3e0b80c02987d4449 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 203.2 7.907e3 54 203.8 1.464e5 999 204.5 6.609e3 45 209.6 4.785e3 33 210.4 2.929e3 20 221.4 3.462e3 24 222.1 1.817e4 124 287.8 4.933e3 34 299.8 3.633e3 25 317.2 2.862e3 20 317.8 2.382e4 163 318.4 1.790e3 12 349.0 3.296e3 22 349.6 2.253e4 154 350.3 5.759e3 39 355.8 2.684e3 18 359.0 2.851e3 19 365.8 1.836e3 13 366.4 1.249e4 85 367.1 1.104e4 75 368.3 1.712e3 12 376.2 3.802e3 26 377.1 9.464e3 65 394.6 5.448e3 37 406.3 2.187e4 149 407.1 1.729e4 118 412.0 4.214e3 29 412.8 1.043e4 71 513.1 1.828e3 12 546.7 1.484e3 10 547.8 1.984e3 14 552.1 3.040e3 21 553.0 2.913e3 20 761.7 3.096e3 21 //