MassBank Record: FU000229



 GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:25V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000229
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.313 min AC$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$SPLASH: splash10-001i-0011300090-813f95f25756c1f42118 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 311.2 3.293e3 56 365.4 6.790e3 115 366.5 3.825e3 65 370.5 6.318e3 107 406.9 2.536e3 43 572.7 3.176e3 54 573.4 1.624e3 28 689.4 2.468e3 42 730.2 4.347e3 74 731.6 2.313e3 39 735.3 3.116e3 53 893.3 2.985e3 51 896.1 1.291e3 22 932.3 1.231e3 21 938.9 1.500e3 25 1054.8 1.194e3 20 1099.7 1.356e3 23 1100.7 1.999e3 34 1101.9 2.720e3 46 1257.5 1.184e3 20 1258.4 2.065e3 35 1261.0 1.337e3 23 1262.4 3.826e3 65 1263.3 1.436e4 244 1264.2 6.856e3 116 1266.5 1.488e3 25 1460.9 6.041e3 103 1462.2 2.084e3 35 1463.3 2.741e3 47 1464.7 2.656e4 451 1465.3 1.865e3 32 1465.9 1.285e4 218 1467.0 1.488e4 253 1626.1 2.609e3 44 1627.1 1.990e3 34 1628.1 4.349e3 74 1629.4 2.042e3 35 1630.5 1.780e3 30 1670.3 1.581e3 27 1670.9 1.648e3 28 1828.2 1.548e3 26 1829.1 6.052e3 103 1829.8 2.382e4 404 1830.7 3.938e4 668 1831.2 1.488e3 25 1831.8 5.886e4 999 1832.4 4.433e3 75 1832.9 3.446e4 585 //