MassBank Record: FU000227



 GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000227
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE:30V; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-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(OC(C9NC(C)=O)OC(C(C9O)O)CO)(C6OC(O8)C(C(O)C(C8CO)O)OC(C7NC(C)=O)OC(C(C(O)7)O)CO)C(OC(C6O)OC(C4O)C(CO)OC(OC(C5CO)C(O)C(C(O)O5)NC(C)=O)C4NC(C)=O)COC(O1)C(OC(O3)C(C(O)C(C(CO)3)OC(C(O)2)OC(C(C2O)O)CO)NC(C)=O)C(O)C(C1CO)O CH$IUPAC: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 CH$LINK: CHEMSPIDER 24606143 CH$LINK: KEGG G00661 CH$LINK: INCHIKEY NJMHOTZUOLYJOC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 28.740 min AC$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$SPLASH: splash10-0159-1123920060-2310b6e706572dd629a9 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 324.6 3.103e3 26 365.0 1.520e4 125 365.7 5.547e4 456 366.5 1.443e4 119 367.3 8.883e3 73 370.4 1.483e4 122 371.1 6.363e3 52 371.9 8.641e3 71 383.3 3.816e3 31 527.1 3.384e3 28 528.0 1.264e4 104 529.2 3.388e3 28 568.2 9.798e3 81 569.2 1.731e4 142 570.1 3.139e3 26 573.0 2.269e4 187 574.0 4.299e4 353 575.1 9.502e3 78 575.9 2.539e3 21 689.5 4.423e3 36 729.7 4.833e3 40 730.5 1.050e4 86 731.2 1.603e4 132 732.4 3.619e3 30 735.8 8.913e3 73 737.0 3.225e3 27 892.0 3.993e3 33 892.9 1.356e4 111 893.8 5.744e3 47 894.8 2.609e3 21 896.8 4.078e3 34 898.4 3.690e3 30 933.1 4.143e3 34 934.2 6.368e3 52 938.2 9.826e3 81 939.2 1.307e4 107 940.0 7.540e3 62 1055.8 4.097e3 34 1059.5 2.845e3 23 1060.2 6.316e3 52 1061.1 3.801e3 31 1094.3 3.205e3 26 1095.3 1.113e4 92 1096.0 1.825e4 150 1096.9 9.250e3 76 1097.7 4.930e3 41 1099.5 7.221e3 59 1100.3 1.462e4 120 1101.2 3.792e4 312 1101.8 2.820e3 23 1102.5 1.754e4 144 1257.2 3.247e3 27 1258.1 2.558e3 21 1258.6 4.365e3 36 1260.9 4.048e3 33 1261.7 2.627e4 216 1262.9 4.201e4 345 1263.7 3.926e4 323 1264.5 1.132e4 93 1265.5 4.995e3 41 1302.5 4.059e3 33 1303.6 5.530e3 45 1304.4 6.909e3 57 1459.1 7.500e3 62 1459.9 7.440e3 61 1460.7 1.733e4 142 1461.5 1.450e4 119 1462.3 7.359e3 61 1463.5 2.278e4 187 1464.6 4.991e4 410 1465.5 8.351e4 687 1466.3 1.215e5 999 1467.1 6.380e4 525 1468.0 2.846e4 234 1468.8 5.500e3 45 1627.4 7.032e3 58 1628.3 1.460e4 120 1629.3 5.833e3 48 1828.4 6.304e3 52 1829.3 5.606e4 461 1830.1 3.046e4 250 1830.8 5.675e4 467 1831.7 1.069e5 879 1832.6 3.040e4 250 //