ACCESSION: MSBNK-Fukuyama_Univ-FU000238
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:25V; Amide
DATE: 2016.01.19 (Created 2009.08.28, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.580 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B 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: splash10-00b9-0010201119-3a69ef9abc70a634b790
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
365.7 2416 313
381.0 353.0 46
412.0 339.0 44
468.8 338.0 44
516.7 864.0 112
664.2 362.0 47
719.9 1107 143
730.3 838.0 109
819.1 1244 161
821.6 374.0 48
827.6 341.0 44
882.2 586.0 76
891.4 835.0 108
893.7 1071 139
909.6 504.0 65
912.6 337.0 44
940.2 328.0 43
1009.6 354.0 46
1052.6 385.0 50
1056.8 327.0 42
1095.0 1131 147
1246.5 850.0 110
1250.6 401.0 52
1256.5 966.0 125
1258.0 391.0 51
1265.9 372.0 48
1296.2 1567 203
1362.3 329.0 43
1408.7 1613 209
1409.6 1582 205
1449.1 463.0 60
1450.0 575.0 75
1459.0 641.0 83
1459.9 2623 340
1460.7 515.0 67
1461.6 623.0 81
1469.5 314.0 41
1557.1 351.0 45
1578.6 334.0 43
1609.7 1293 168
1610.9 3420 443
1611.7 1112 144
1612.4 332.0 43
1653.1 339.0 44
1771.6 391.0 51
1772.7 1505 195
1773.6 1345 174
1774.3 845.0 110
1775.5 448.0 58
1796.9 1125 146
1827.1 1294 168
1891.8 429.0 56
1950.6 3024 392
1973.0 1280 166
1974.0 2348 304
1974.7 7707 999
1975.4 2264 293
1976.1 7623 988
1976.8 2776 360
1977.6 7021 910
//
