MassBank Record: FU000192



 Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000192
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.421 min AC$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$SPLASH: splash10-01b9-3005910420-08260a366491abb24c35 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 364.9 8.520e2 33 365.6 2.612e4 999 366.2 5.717e3 219 367.2 1.147e3 44 370.2 1.397e3 53 371.0 3.469e3 133 371.8 9.780e2 37 528.1 7.389e3 283 573.7 4.403e3 168 574.7 9.260e2 35 689.1 4.047e3 155 689.8 1.270e3 49 730.1 7.920e2 30 735.5 1.975e3 76 736.5 1.695e3 65 892.6 1.817e3 69 896.4 8.240e2 32 897.0 4.028e3 154 897.8 5.126e3 196 898.4 1.282e3 49 899.4 9.060e2 35 1052.7 1.124e3 43 1053.5 2.908e3 111 1054.6 2.597e3 99 1055.7 1.338e3 51 1057.8 1.099e3 42 1058.5 9.390e2 36 1059.1 4.727e3 181 1059.8 8.600e3 329 1060.7 3.366e3 129 1101.5 1.176e3 45 1261.6 2.211e3 85 1262.2 1.189e3 45 1262.9 1.581e3 60 1263.9 9.380e2 36 1417.8 9.500e2 36 1418.6 5.063e3 194 1419.6 4.343e3 166 1420.4 1.966e3 75 1421.8 7.960e2 30 1422.6 4.923e3 188 1423.6 1.445e4 553 1424.2 3.253e3 124 1424.8 1.524e4 583 1425.7 8.450e3 323 1426.5 1.943e3 74 1786.6 1.680e3 64 1787.6 5.504e3 211 1788.5 8.198e3 314 1789.3 4.150e3 159 1790.0 6.914e3 264 1791.0 3.056e3 117 //