MassBank Record: FU000228



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

ACCESSION: FU000228
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 28.875 min AC$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$SPLASH: splash10-014i-2238960240-78fd1e8a7afb72b7e9f2 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 325.0 2.627e3 20 365.1 3.981e4 304 366.0 1.308e5 999 367.1 2.160e4 165 367.7 5.295e3 40 370.5 2.832e4 216 371.2 2.076e4 159 372.2 5.985e3 46 383.8 4.171e3 32 527.1 3.899e3 30 527.7 1.397e4 107 528.6 6.064e3 46 529.4 2.845e3 22 545.9 3.216e3 25 551.0 3.633e3 28 567.8 5.152e3 39 568.6 3.611e4 276 569.3 1.549e4 118 570.5 3.162e3 24 573.2 3.491e4 267 574.0 6.972e4 532 574.9 2.201e4 168 575.8 5.271e3 40 576.7 2.728e3 21 688.7 3.180e3 24 689.5 5.770e3 44 690.7 5.342e3 41 730.0 1.105e4 84 730.9 2.343e4 179 732.0 1.803e4 138 735.4 5.521e3 42 736.1 1.956e4 149 737.1 6.835e3 52 892.0 7.296e3 56 892.8 2.677e4 204 893.6 1.020e4 78 894.6 5.952e3 45 897.1 3.591e3 27 898.1 6.706e3 51 899.2 4.200e3 32 935.0 3.169e3 24 938.5 1.355e4 103 939.4 6.980e3 53 940.2 7.207e3 55 1055.2 5.144e3 39 1060.6 4.742e3 36 1094.9 1.567e4 120 1096.0 2.482e4 190 1097.1 9.999e3 76 1097.8 4.315e3 33 1099.3 3.569e3 27 1100.2 1.939e4 148 1101.0 2.834e4 216 1101.6 8.935e3 68 1102.3 2.116e4 162 1103.3 2.677e3 20 1257.8 4.404e3 34 1258.9 4.020e3 31 1260.8 3.918e3 30 1261.7 1.375e4 105 1262.6 3.760e4 287 1263.7 4.988e4 381 1264.6 1.444e4 110 1304.2 5.659e3 43 1305.1 8.425e3 64 1458.5 2.885e3 22 1459.7 1.056e4 81 1460.4 8.692e3 66 1461.1 1.992e4 152 1462.0 2.053e4 157 1462.9 9.316e3 71 1463.8 6.030e3 46 1464.5 3.165e4 242 1465.4 6.652e4 508 1466.2 3.661e4 280 1466.9 6.029e4 460 1467.9 2.602e4 199 1627.7 7.948e3 61 1629.1 5.038e3 38 1828.8 7.553e3 58 1829.6 2.194e4 168 1830.7 2.631e4 201 1831.9 1.837e4 140 1832.6 9.768e3 75 1833.5 4.766e3 36 //