MassBank Record: FU000191



 Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000191
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (2009.08.19, 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
COMMENT: [Chemical] Source; human IgG, Asialo Fetuin

CH$NAME: Gal2GlcNAc2Man3GlcNAc2 CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(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: C62H104N4O46 CH$EXACT_MASS: 1640.59217 CH$SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1 CH$LINK: CHEMSPIDER 24606131 CH$LINK: KEGG G00274 CH$LINK: INCHIKEY GRHWEVYJIHXESA-HBHDJDHDSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.362 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O47 MS$FOCUSED_ION: DERIVATIVE_MASS 1789.67624 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1791.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-007c-2013810910-7f57b648f88842da3cb3 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 324.4 5.700e2 22 365.0 5.556e3 215 365.8 1.490e4 576 366.5 1.984e3 77 370.8 3.366e3 130 527.0 3.844e3 148 527.9 1.578e3 61 570.6 5.740e2 22 572.8 2.213e3 85 573.4 2.141e3 83 574.8 1.749e3 68 688.2 8.690e2 34 689.7 2.231e3 86 721.8 1.017e3 39 734.6 1.219e3 47 735.8 8.860e2 34 737.0 1.578e3 61 869.9 1.717e3 66 891.8 7.900e2 31 892.9 6.550e2 25 893.5 6.800e2 26 896.1 7.050e2 27 896.8 4.235e3 164 897.4 6.370e2 25 898.2 5.624e3 217 899.1 1.134e3 44 1052.7 5.580e2 22 1053.3 1.225e3 47 1054.0 4.367e3 169 1055.1 3.516e3 136 1058.2 1.057e3 41 1058.8 2.663e3 103 1059.6 7.355e3 284 1060.3 3.833e3 148 1061.0 8.480e2 33 1100.0 5.630e2 22 1100.9 8.540e2 33 1217.0 5.600e2 22 1219.9 5.250e2 20 1243.8 1.006e3 39 1260.8 7.690e2 30 1261.5 3.071e3 119 1262.6 4.378e3 169 1263.5 9.500e2 37 1407.3 9.440e2 36 1417.8 2.468e3 95 1418.8 8.620e2 33 1419.4 4.191e3 162 1420.0 7.640e2 30 1420.7 3.904e3 151 1422.6 5.084e3 196 1423.4 1.161e4 449 1424.5 2.224e4 859 1425.3 1.298e4 501 1426.0 5.567e3 215 1426.5 1.579e3 61 1626.5 9.190e2 36 1628.2 1.133e3 44 1782.2 5.430e2 21 1786.1 1.403e3 54 1787.0 5.310e3 205 1787.8 1.327e4 513 1788.6 1.724e3 67 1789.2 2.586e4 999 1789.7 1.106e3 43 1790.3 1.507e4 582 1791.0 8.533e3 330 //