MassBank Record: FU000199



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

ACCESSION: FU000199
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; 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$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-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(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 CH$LINK: CHEMSPIDER 24606134 CH$LINK: KEGG G00400 CH$LINK: INCHIKEY ATBRMGSBZUFAPJ-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$CHROMATOGRAPHY: RETENTION_TIME 29.502 min AC$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$SPLASH: splash10-00di-0000000900-5e5257dc18e7cc2928b5 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 365.8 7.227e3 31 730.9 2.380e3 10 892.3 1.419e3 6 1039.3 1.473e3 6 1043.7 1.785e3 8 1054.0 1.465e3 6 1245.4 1.489e3 6 1255.9 1.197e3 5 1256.7 3.340e3 14 1257.6 1.042e4 45 1259.0 5.391e3 23 1275.0 1.669e3 7 1403.7 1.476e3 6 1406.7 5.563e3 24 1407.6 1.228e4 53 1408.6 1.869e4 81 1409.5 1.958e4 84 1410.4 6.302e3 27 1411.6 1.824e3 8 1569.3 2.580e3 11 1570.2 1.543e3 7 1571.0 3.960e3 17 1572.5 1.669e3 7 1608.6 2.236e3 10 1612.2 1.514e3 7 1754.1 1.308e3 6 1755.3 1.253e3 5 1756.4 2.044e3 9 1763.1 1.638e3 7 1770.5 1.765e3 8 1771.1 2.553e4 110 1772.0 9.132e4 394 1772.8 1.623e5 700 1773.8 2.315e5 999 1774.3 7.142e3 31 1774.8 1.271e5 548 1775.6 4.121e4 178 1776.5 7.316e3 32 1777.4 2.695e3 12 1794.2 2.662e3 11 //