MassBank Record: FU000290



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

ACCESSION: FU000290
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II CH$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 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 11.866 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: splash10-0zfr-0079840100-932cf2747ec7ae9e037a PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 203.3 8.468e3 115 204.0 7.369e4 999 204.9 1.222e3 17 205.8 1.152e3 16 209.4 1.206e3 16 210.1 1.762e3 24 221.4 1.309e3 18 222.0 1.476e4 200 271.6 8.370e2 11 287.9 3.712e3 50 300.0 1.631e3 22 309.5 9.400e2 13 317.5 9.058e3 123 318.3 3.155e3 43 331.9 1.613e3 22 349.0 4.670e3 63 349.7 4.514e4 612 350.4 3.307e3 45 355.5 3.844e3 52 358.1 1.079e3 15 358.9 1.609e3 22 366.3 8.782e3 119 367.2 9.468e3 128 368.0 1.829e3 25 376.1 6.494e3 88 376.8 1.466e4 199 388.9 8.340e2 11 394.2 2.485e3 34 394.8 8.522e3 116 395.9 7.420e2 10 405.8 4.727e3 64 406.4 4.863e4 659 407.1 2.253e4 305 407.9 1.726e3 23 411.9 1.688e3 23 412.6 3.781e4 513 413.3 8.838e3 120 463.0 1.084e3 15 494.8 1.357e3 18 512.0 1.661e3 23 512.8 1.610e3 22 523.0 8.260e2 11 524.5 7.390e2 10 534.1 1.103e3 15 548.0 1.296e3 18 548.8 2.675e3 36 551.8 1.140e4 155 552.5 2.290e4 310 553.3 3.981e3 54 554.1 1.318e3 18 557.9 3.669e3 50 558.8 6.221e3 84 569.0 3.007e3 41 569.9 1.952e3 26 570.9 1.026e3 14 597.5 3.614e3 49 614.6 1.922e3 26 615.2 5.475e3 74 616.2 2.921e3 40 716.1 1.772e3 24 743.2 2.875e3 39 744.1 3.772e3 51 751.8 8.390e2 11 760.5 2.265e3 31 761.2 1.160e4 157 762.1 3.122e3 42 762.9 7.530e2 10 //