MassBank Record: FU000204



 GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:40V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000204
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:40V; 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

CH$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C62H104N4O45 CH$EXACT_MASS: 1624.59726 CH$SMILES: C(C(CO)3)(C(O)C(C(OC(C(O)4)C(O)C(COC(C8OC(O9)C(NC(C)=O)C(O)C(O)C9CO)OC(CO)C(O)C8O)OC4OC(C(CO)7)C(O)C(C(O7)OC(C(COC(O6)C(O)C(C(C(C)6)O)O)5)C(C(NC(C)=O)C(O)O5)O)NC(C)=O)O3)OC(C(NC(C)=O)2)OC(C(C2O)OC(O1)C(C(C(O)C1CO)O)O)CO)O CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 CH$LINK: CHEMSPIDER 24606135 CH$LINK: KEGG G00414 CH$LINK: INCHIKEY NLSKTRPDDPYIMQ-UNNYNMINSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.713 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O46 MS$FOCUSED_ION: DERIVATIVE_MASS 1773.68132 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1774.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066r-3079651340-4ca96e296535ff284b4c PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 312.6 8.970e2 24 324.7 1.678e3 46 365.1 1.241e4 339 365.8 3.661e4 999 366.6 1.410e4 385 367.4 1.275e3 35 370.5 2.769e3 76 371.3 3.082e3 84 477.9 7.850e2 21 510.9 8.940e2 24 512.2 1.342e3 37 516.7 9.710e2 26 517.4 4.152e3 113 526.5 1.558e3 43 527.5 7.573e3 207 528.5 2.385e3 65 529.4 1.054e3 29 572.8 8.370e2 23 573.8 5.551e3 151 574.6 1.582e3 43 575.4 1.501e3 41 671.8 7.600e2 21 688.7 3.142e3 86 689.4 1.682e3 46 690.1 1.683e3 46 718.5 1.717e3 47 719.3 1.632e3 45 730.0 2.030e3 55 730.8 3.347e3 91 731.5 1.052e3 29 736.2 2.233e3 61 835.4 2.297e3 63 881.5 1.364e3 37 891.1 1.884e3 51 891.8 5.261e3 144 892.6 1.385e4 378 893.2 1.713e3 47 893.8 3.748e3 102 894.6 8.780e2 24 896.4 1.386e3 38 897.5 2.818e3 77 898.1 1.517e3 41 899.0 2.042e3 56 1014.0 8.070e2 22 1037.8 1.762e3 48 1038.5 7.530e2 21 1039.2 1.868e3 51 1039.9 1.028e3 28 1042.6 1.272e3 35 1043.5 8.402e3 229 1044.2 1.329e3 36 1053.8 4.009e3 109 1055.3 2.691e3 73 1058.5 2.565e3 70 1059.7 2.971e3 81 1061.4 1.938e3 53 1072.9 8.710e2 24 1100.6 8.850e2 24 1101.4 1.550e3 42 1114.4 8.530e2 23 1200.1 8.510e2 23 1203.6 2.124e3 58 1204.9 4.368e3 119 1205.6 6.522e3 178 1206.3 1.302e3 36 1207.0 2.172e3 59 1245.8 1.240e3 34 1246.6 1.262e3 34 1247.6 4.180e3 114 1248.3 8.790e2 24 1256.1 6.372e3 174 1256.7 8.660e2 24 1257.2 1.146e4 313 1258.2 9.960e3 272 1259.0 1.880e3 51 1260.9 2.720e3 74 1262.1 2.830e3 77 1263.2 2.546e3 69 1264.0 9.740e2 27 1406.8 5.301e3 145 1407.6 4.785e3 131 1408.3 1.750e4 478 1409.1 1.400e4 382 1409.8 1.249e3 34 1410.5 5.091e3 139 1425.2 1.029e3 28 1425.9 7.520e2 21 1552.4 7.550e2 21 1568.6 1.102e3 30 1569.3 2.352e3 64 1570.2 1.379e3 38 1570.9 5.256e3 143 1572.2 3.816e3 104 1627.8 9.710e2 26 1771.9 2.843e3 78 1773.5 3.223e3 88 1774.3 5.448e3 149 1775.3 2.413e3 66 1776.7 8.020e2 22 1779.9 1.829e3 50 //