MassBank Record: FU000239



 GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000239
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (2009.08.28, 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., Hamako, J., Yamamoto, S., Hatta, H., Kim, M., Yamamoto, T., Oka, S., Mizuochi, T., and Matsuura, F. (1991) Structures of asparagine-linked oligosaccharides from hen egg-yolk antibody (IgY). Occurrence of unusual glucosylated oligo-mannose type oligosaccharides in a mature glycoprotein. Glycoconjugate. J. 8, 400-413. [PMID: 1841682]
COMMENT: [Chemical] Source; hen IgY

CH$NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C70H117N5O50 CH$EXACT_MASS: 1827.67663 CH$SMILES: C(OC(C2OCC(C(OC(C(NC(C)=O)%10)OC(C(O)C(O)%10)CO)3)OC(OC(C(O)9)C(OC(C(NC(C)=O)9)OC(C8O)C(OC(C8NC(C)=O)O)COC(O7)C(C(O)C(C7C)O)O)CO)C(O)C3OC(O6)C(C(O)C(C6CO)O)OC(C(NC(C)=O)5)OC(C(C(O)5)OC(O4)C(O)C(O)C(O)C4CO)CO)C(C(O)C(O2)CO)O)(O1)C(NC(C)=O)C(C(O)C(CO)1)O CH$IUPAC: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 CH$LINK: CHEMSPIDER 24606147 CH$LINK: KEGG G00677 CH$LINK: INCHIKEY XLVQONNNXNCFCA-KKAKRDGQSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040) AC$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$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 31.336 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C79H128N6O51 MS$FOCUSED_ION: DERIVATIVE_MASS 1976.76069 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1978.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01t9-1032325219-26f4b8cc87b3fd7e4b26 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 365.6 1.327e3 375 366.2 5.060e2 143 369.5 2.800e2 79 370.8 7.380e2 209 442.0 2.870e2 81 489.3 3.290e2 93 527.1 2.540e2 72 546.0 3.380e2 96 547.3 2.950e2 83 568.3 6.780e2 192 569.2 7.420e2 210 574.1 2.940e2 83 616.0 2.500e2 71 688.3 2.650e2 75 689.4 4.160e2 118 713.5 2.750e2 78 730.7 5.450e2 154 735.1 5.100e2 144 741.5 6.580e2 186 897.5 2.870e2 81 938.0 3.750e2 106 992.6 4.660e2 132 998.0 3.370e2 95 1034.5 2.830e2 80 1053.4 3.340e2 94 1081.2 2.510e2 71 1084.1 8.320e2 235 1099.9 3.640e2 103 1100.5 2.870e2 81 1144.9 2.580e2 73 1244.8 4.270e2 121 1246.1 3.390e2 96 1246.9 1.358e3 384 1250.7 2.600e2 73 1256.2 3.930e2 111 1258.4 4.150e2 117 1259.6 4.320e2 122 1262.4 4.060e2 115 1356.6 3.580e2 101 1373.4 2.930e2 83 1398.6 3.320e2 94 1406.4 3.590e2 101 1407.4 8.280e2 234 1408.4 8.040e2 227 1409.1 3.350e2 95 1448.4 3.790e2 107 1449.8 3.860e2 109 1460.1 4.260e2 120 1460.9 3.310e2 94 1462.2 4.280e2 121 1609.1 6.400e2 181 1609.8 6.030e2 170 1610.5 1.000e3 283 1611.3 1.853e3 524 1612.1 6.690e2 189 1613.0 1.524e3 431 1772.4 6.750e2 191 1773.7 2.980e2 84 1775.5 4.230e2 120 1811.2 3.700e2 105 1861.2 2.740e2 77 1880.5 4.370e2 124 1932.0 3.420e2 97 1972.4 2.610e2 74 1973.8 3.590e2 101 1974.7 1.729e3 489 1975.6 2.877e3 813 1976.6 3.534e3 999 1977.6 6.040e2 171 1978.9 8.020e2 227 //