MassBank Record: FU000238

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GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:25V; Amide

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 1827.676629999999931897036731243133544921875
CH$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$LINK: INCHIKEY XLVQONNNXNCFCA-KKAKRDGQSA-N
CH$LINK: KEGG G00677

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.580 min
AC$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$SPLASH: splash10-00b9-0010201119-3a69ef9abc70a634b790
PK$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
//