MassBank Record: FU000236



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

ACCESSION: FU000236
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-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(C8O)(OC(O%10)C(NC(C)=O)C(C(C(CO)%10)OC(O9)C(O)C(C(O)C9CO)O)O)C(OC(C(O)8)CO)OCC(C(OC(O7)C(C(C(C(CO)7)O)O)NC(C)=O)1)OC(OC(C4CO)C(C(C(OC(C(O)5)C(COC(O6)C(O)C(C(O)C6C)O)OC(O)C(NC(C)=O)5)O4)NC(C)=O)O)C(C1OC(C2OC(C(NC(C)=O)3)OC(CO)C(C3O)O)OC(C(O)C2O)CO)O CH$IUPAC: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 CH$LINK: CHEMSPIDER 24606146 CH$LINK: KEGG G00445 CH$LINK: INCHIKEY KNMJILKSMXODBE-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$CHROMATOGRAPHY: RETENTION_TIME 30.881 min AC$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$SPLASH: splash10-01t9-0011306109-f5c335ccbcd94c7087ea PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 365.1 1.652e4 220 365.9 2.953e4 392 367.3 2.927e3 39 370.5 1.660e3 22 371.4 3.386e3 45 511.8 1.675e3 22 516.8 2.101e3 28 528.0 3.254e3 43 568.1 5.007e3 67 568.8 4.273e3 57 573.3 7.503e3 100 574.1 4.465e3 59 720.1 5.122e3 68 729.5 2.340e3 31 730.4 2.940e3 39 731.0 1.045e4 139 731.6 1.648e3 22 736.1 2.018e3 27 881.8 1.782e3 24 891.5 4.287e3 57 892.7 4.806e3 64 933.5 1.956e3 26 934.4 1.714e3 23 939.0 3.435e3 46 939.8 1.864e3 25 1043.2 1.587e3 21 1046.2 1.911e3 25 1083.9 3.983e3 53 1094.5 6.471e3 86 1095.3 2.503e3 33 1096.1 3.525e3 47 1099.4 2.837e3 38 1100.3 2.433e3 32 1101.8 2.537e3 34 1241.1 1.950e3 26 1245.7 6.088e3 81 1246.6 7.260e3 96 1247.4 5.399e3 72 1257.5 5.712e3 76 1258.3 1.691e3 22 1261.6 2.553e3 34 1262.5 1.672e3 22 1263.3 2.683e3 36 1407.0 2.043e3 27 1407.8 1.007e4 134 1408.6 1.052e4 140 1409.5 1.941e4 258 1410.2 1.737e3 23 1448.1 2.789e3 37 1450.1 1.807e3 24 1458.8 4.676e3 62 1459.3 1.632e3 22 1459.9 1.768e4 235 1460.9 8.542e3 114 1461.7 2.897e3 39 1462.4 1.628e3 22 1464.9 1.754e3 23 1466.3 3.298e3 44 1609.2 8.253e3 110 1610.0 4.129e4 549 1610.7 1.638e4 218 1611.3 5.937e4 789 1612.2 3.827e4 509 1612.9 1.177e4 156 1614.1 1.793e3 24 1771.9 2.228e3 30 1772.6 1.082e4 144 1773.7 6.503e3 86 1774.4 1.965e3 26 1896.1 2.383e3 32 1973.5 7.432e3 99 1974.2 2.471e4 328 1975.1 4.471e4 594 1976.0 7.517e4 999 1977.0 6.170e4 820 1977.8 2.744e4 365 1978.6 6.821e3 91 //