MassBank Record: FU000240

Home Search Record Index Data Privacy Imprint

GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:35V; Amide

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

ACCESSION: FU000240
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.394 min
AC$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$SPLASH: splash10-01t9-1022414219-7c5bc4047bbbb6ebed0f
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  306.5 322.0 75
  365.6 2632 616
  366.2 1122 262
  369.3 397.0 93
  441.9 320.0 75
  527.2 446.0 104
  568.1 467.0 109
  569.2 1652 386
  574.1 639.0 149
  638.2 313.0 73
  689.6 647.0 151
  713.5 485.0 113
  730.8 886.0 207
  777.5 446.0 104
  800.3 349.0 82
  897.5 499.0 117
  938.0 746.0 174
  998.0 670.0 157
  1051.4 370.0 87
  1056.6 414.0 97
  1084.1 1658 388
  1088.8 418.0 98
  1100.4 575.0 134
  1144.9 551.0 129
  1146.8 378.0 88
  1243.7 311.0 73
  1245.6 530.0 124
  1246.8 1573 368
  1251.0 321.0 75
  1254.9 370.0 87
  1258.3 729.0 171
  1259.6 829.0 194
  1260.8 469.0 110
  1262.6 567.0 133
  1384.4 413.0 97
  1398.6 685.0 160
  1406.4 692.0 162
  1407.2 1069 250
  1408.2 611.0 143
  1409.1 723.0 169
  1445.2 314.0 73
  1448.4 735.0 172
  1449.8 789.0 185
  1459.6 381.0 89
  1460.2 329.0 77
  1460.9 716.0 167
  1461.5 546.0 128
  1462.3 466.0 109
  1491.0 318.0 74
  1495.8 334.0 78
  1593.8 324.0 76
  1609.1 716.0 167
  1609.8 1267 296
  1611.0 3714 869
  1612.3 1291 302
  1613.0 1250 292
  1725.9 360.0 84
  1771.4 359.0 84
  1772.5 1053 246
  1773.7 622.0 145
  1775.5 859.0 201
  1780.3 442.0 103
  1798.2 316.0 74
  1811.2 670.0 157
  1813.2 319.0 75
  1836.1 299.0 70
  1852.9 315.0 74
  1861.4 427.0 100
  1932.0 743.0 174
  1974.8 4271 999
  1975.8 4099 959
  1976.7 4020 940
  1977.6 1236 289
  1978.9 1783 417
//