MassBank Record: FU000237



 GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:35V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000237
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.864 min AC$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$SPLASH: splash10-03di-2025639427-968f6b6b00382b46fe38 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 349.7 2.379e3 55 365.0 7.687e3 178 365.8 4.308e4 999 366.4 1.181e4 274 367.2 4.156e3 96 370.4 4.908e3 114 371.3 7.804e3 181 517.2 2.871e3 67 518.5 2.146e3 50 528.0 6.640e3 154 567.7 4.410e3 102 569.0 7.692e3 178 573.6 1.560e4 362 574.3 6.835e3 158 719.9 1.032e4 239 720.8 2.865e3 66 729.9 3.722e3 86 730.9 1.572e4 365 732.1 2.560e3 59 733.4 2.984e3 69 735.2 3.695e3 86 736.6 4.341e3 101 891.4 6.224e3 144 892.2 4.618e3 107 893.0 9.308e3 216 896.7 4.691e3 109 897.5 3.347e3 78 898.4 2.137e3 50 910.8 2.006e3 47 933.1 2.060e3 48 934.1 1.899e3 44 938.4 1.788e3 41 939.1 4.435e3 103 1085.4 6.018e3 140 1094.7 9.114e3 211 1095.8 7.123e3 165 1096.8 3.060e3 71 1099.7 3.684e3 85 1100.7 5.856e3 136 1102.7 1.926e3 45 1245.6 8.553e3 198 1246.4 4.910e3 114 1247.1 8.311e3 193 1247.8 2.302e3 53 1257.0 4.725e3 110 1257.8 2.087e3 48 1258.9 2.301e3 53 1262.7 4.790e3 111 1404.2 1.849e3 43 1406.5 6.556e3 152 1407.7 9.285e3 215 1408.6 1.557e4 361 1409.3 2.463e3 57 1410.0 6.729e3 156 1448.2 2.136e3 50 1449.8 4.488e3 104 1451.0 2.160e3 50 1458.8 4.627e3 107 1459.8 1.337e4 310 1461.2 8.469e3 196 1462.5 4.693e3 109 1465.6 4.979e3 115 1466.6 1.847e3 43 1609.1 5.521e3 128 1609.8 2.042e4 474 1610.7 2.873e4 666 1611.5 4.089e4 948 1612.3 1.740e4 403 1613.0 1.480e4 343 1772.0 3.957e3 92 1773.1 4.292e3 100 1773.9 2.858e3 66 1774.5 1.827e3 42 1812.8 2.186e3 51 1973.8 9.158e3 212 1974.8 2.394e4 555 1975.8 1.400e4 325 1976.7 3.247e4 753 1977.4 2.830e3 66 1978.0 1.305e4 303 //