MassBank Record: FU000289



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

ACCESSION: FU000289
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II CH$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 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 11.824 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: splash10-0ik9-0025673900-cb7b99b13c21ca3b9833 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 203.2 1.016e3 20 203.9 2.550e4 504 204.8 1.946e3 38 209.6 1.415e3 28 221.7 5.895e3 117 222.3 9.380e2 19 253.2 9.180e2 18 299.5 1.080e3 21 313.2 1.109e3 22 317.2 7.980e2 16 317.9 4.237e3 84 349.4 2.980e4 589 350.2 1.053e4 208 351.0 6.930e2 14 355.5 8.090e2 16 366.5 4.088e3 81 367.5 3.542e3 70 376.0 2.987e3 59 376.7 1.293e4 256 377.4 2.524e3 50 378.2 7.820e2 15 389.2 1.034e3 20 394.0 1.325e3 26 394.7 2.407e3 48 406.0 9.575e3 189 406.7 3.343e4 661 407.3 1.089e4 215 408.0 5.430e2 11 411.6 7.270e2 14 412.3 1.782e4 352 413.0 1.952e4 386 413.8 1.628e3 32 426.4 8.870e2 18 512.0 9.840e2 19 522.3 3.438e3 68 540.9 8.640e2 17 548.5 5.870e2 12 551.6 3.036e3 60 552.2 4.286e4 847 553.0 2.249e4 445 553.8 3.500e3 69 557.7 3.188e3 63 558.4 9.061e3 179 559.1 5.061e3 100 569.0 1.040e3 21 569.7 2.878e3 57 596.8 5.613e3 111 597.6 1.233e4 244 598.3 1.461e3 29 614.6 6.571e3 130 615.3 3.341e4 660 616.1 1.640e4 324 617.2 7.820e2 15 700.3 5.430e2 11 714.7 2.074e3 41 715.5 2.423e3 48 734.7 1.104e3 22 742.8 1.090e4 215 743.7 8.988e3 178 744.5 2.872e3 57 760.4 8.734e3 173 761.0 4.296e4 849 761.9 5.054e4 999 762.7 3.955e3 78 //