MassBank Record: FU000231



 GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000231
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; 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: Matsuura, F., Ohta, M., Murakami, K., and Matsui, Y. (1993) Structures of asparagine linked oligosaccharides of immunoglobulins (IgY) isolated from egg-yolk of Japanese quail. Glycoconjugate. J. 10, 202-213. [PMID: 8257848]
COMMENT: [Chemical] Source; quail IgY

CH$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-II CH$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-1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C64H107N5O46 CH$EXACT_MASS: 1681.61872 CH$SMILES: C(C9O)(C(NC(C)=O)C(OC9CO)OC(C8O)C(OC(C8O)CO)OCC(C(OC(O7)C(C(O)C(O)C7CO)NC(C)=O)3)OC(C(C3OC(C(OC(C6NC(C)=O)OC(C(C6O)OC(C5O)OC(CO)C(C5O)O)CO)4)OC(C(O)C(O)4)CO)O)OC(C(O)1)C(OC(OC(C2O)C(OC(C2NC(C)=O)O)CO)C1NC(C)=O)CO)O CH$IUPAC: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 CH$LINK: CHEMSPIDER 24606144 CH$LINK: KEGG G00660 CH$LINK: INCHIKEY KQQGGCZHLHGDHS-ZZBLBEGESA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.178 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C73H118N6O47 MS$FOCUSED_ION: DERIVATIVE_MASS 1830.70279 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1833.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-1126971231-a4cfb3357a6957cb1aad PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 326.1 1.372e3 41 327.4 1.421e3 42 364.5 1.042e3 31 365.3 1.006e4 299 366.1 2.950e4 878 366.8 4.217e3 126 370.3 4.851e3 144 371.0 7.228e3 215 383.0 2.063e3 61 488.3 2.158e3 64 497.0 1.344e3 40 527.9 8.481e3 252 529.1 1.550e3 46 530.1 1.672e3 50 545.6 3.585e3 107 568.2 2.399e3 71 568.9 1.121e4 334 570.3 5.258e3 157 572.7 1.464e3 44 573.3 1.347e4 401 574.2 1.924e4 573 575.2 6.626e3 197 576.0 2.386e3 71 672.0 1.970e3 59 711.5 3.379e3 101 729.8 1.511e3 45 730.7 1.313e4 391 731.7 1.304e3 39 732.4 2.053e3 61 735.4 1.874e3 56 736.2 2.716e3 81 737.4 2.395e3 71 891.9 1.865e3 56 892.9 3.440e3 102 897.4 4.792e3 143 899.3 9.229e3 275 934.3 3.155e3 94 935.2 3.768e3 112 938.3 1.570e3 47 939.3 8.783e3 261 1055.5 2.696e3 80 1059.2 1.971e3 59 1060.6 1.012e3 30 1094.8 6.550e3 195 1096.1 5.646e3 168 1096.8 3.782e3 113 1100.1 2.203e3 66 1100.7 3.031e3 90 1101.5 8.510e3 253 1102.4 2.978e3 89 1103.6 1.055e3 31 1256.3 1.118e3 33 1257.1 2.162e3 64 1260.6 1.570e3 47 1261.6 7.089e3 211 1263.1 4.974e3 148 1264.3 1.264e4 376 1265.3 2.387e3 71 1301.8 1.264e3 38 1304.0 2.899e3 86 1304.9 2.837e3 84 1458.8 1.487e3 44 1459.6 2.926e3 87 1460.9 5.461e3 163 1461.8 9.145e3 272 1462.3 1.739e3 52 1464.0 4.230e3 126 1465.1 1.228e4 366 1466.0 3.356e4 999 1466.6 3.547e3 106 1467.2 1.914e4 570 1467.8 2.298e3 68 1625.1 1.431e3 43 1627.0 2.518e3 75 1628.4 2.220e3 66 1629.3 3.650e3 109 1829.4 4.849e3 144 1830.5 2.038e3 61 1831.2 6.663e3 198 1832.3 4.507e3 134 1833.0 1.333e3 40 //