MassBank Record: FU000200



 GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000200
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; 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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.368 min AC$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$SPLASH: splash10-05fr-0020400900-e81b3e445c7efcb625c2 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 365.5 1.961e4 245 366.3 8.280e3 103 366.9 8.340e2 10 370.6 1.695e3 21 491.3 8.670e2 11 516.3 6.165e3 77 517.8 1.330e3 17 526.9 8.550e2 11 527.6 2.131e3 27 529.3 1.216e3 15 573.6 1.255e3 16 574.3 9.400e2 12 576.1 1.070e3 13 688.2 8.220e2 10 688.7 1.278e3 16 689.6 1.822e3 23 708.0 1.279e3 16 719.9 8.910e2 11 720.6 9.010e2 11 729.5 1.082e3 13 736.3 1.249e3 16 737.3 9.680e2 12 881.1 1.154e3 14 891.6 5.606e3 70 892.8 8.214e3 102 893.5 3.220e3 40 894.7 1.232e3 15 896.9 1.448e3 18 897.7 3.360e3 42 911.4 1.456e3 18 1038.0 1.017e3 13 1039.0 1.003e3 13 1043.8 1.699e3 21 1044.9 1.371e3 17 1055.0 2.349e3 29 1059.8 1.683e3 21 1072.0 1.279e3 16 1072.8 9.860e2 12 1073.7 2.346e3 29 1099.7 1.471e3 18 1100.5 1.807e3 23 1203.7 1.223e3 15 1204.5 2.475e3 31 1205.3 2.432e3 30 1206.0 4.432e3 55 1245.1 1.656e3 21 1245.9 9.830e2 12 1246.8 2.110e3 26 1247.8 2.630e3 33 1255.8 5.366e3 67 1256.8 1.079e4 135 1257.8 1.433e4 179 1258.6 8.032e3 100 1259.1 1.764e3 22 1259.9 1.282e3 16 1261.0 1.286e3 16 1262.2 2.923e3 36 1263.1 3.505e3 44 1368.0 9.790e2 12 1404.4 1.837e3 23 1406.2 1.552e3 19 1406.8 1.536e4 192 1407.8 4.998e4 624 1408.5 7.600e3 95 1409.1 5.026e4 627 1410.0 1.974e4 246 1410.7 7.630e3 95 1422.8 1.035e3 13 1569.5 3.745e3 47 1570.6 5.428e3 68 1571.6 4.448e3 55 1572.6 2.285e3 29 1611.7 1.662e3 21 1612.8 2.229e3 28 1627.9 1.427e3 18 1629.1 9.790e2 12 1756.0 8.950e2 11 1770.7 4.242e3 53 1771.3 1.781e4 222 1772.3 3.718e4 464 1773.1 7.435e4 928 1774.1 8.008e4 999 1775.0 4.399e4 549 1775.8 1.276e4 159 1776.5 6.149e3 77 //