MassBank Record: FU000202



 GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:20V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000202
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:20V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.983 min AC$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$SPLASH: splash10-00di-0000000900-a72dd5cd8ecab7f7cc59 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 365.9 1.263e3 11 366.6 2.715e3 24 371.4 5.700e2 5 511.6 8.280e2 7 719.5 7.090e2 6 730.5 9.110e2 8 1042.7 1.392e3 12 1101.6 1.351e3 12 1205.0 1.029e3 9 1205.9 6.100e2 5 1207.2 1.009e3 9 1245.6 9.460e2 8 1246.8 1.244e3 11 1248.1 7.630e2 7 1255.9 7.950e2 7 1257.1 2.503e3 22 1258.0 3.705e3 33 1259.0 9.260e2 8 1262.2 5.950e2 5 1263.1 1.137e3 10 1390.5 5.790e2 5 1406.7 2.981e3 27 1407.4 1.116e3 10 1408.0 4.243e3 38 1408.9 1.148e4 102 1409.6 1.973e3 18 1410.4 3.580e3 32 1411.2 1.028e3 9 1569.3 1.926e3 17 1570.1 5.059e3 45 1571.1 4.717e3 42 1572.1 1.458e3 13 1627.5 1.273e3 11 1745.3 2.064e3 18 1755.7 5.930e2 5 1769.4 5.930e2 5 1770.9 1.153e4 103 1771.7 4.625e4 412 1772.5 8.223e4 732 1773.5 1.122e5 999 1774.0 1.979e3 18 1774.6 7.999e4 712 1775.3 3.408e4 303 1776.2 7.422e3 66 //