MassBank Record: FU000203



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

ACCESSION: FU000203
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; 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$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.000 min AC$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$SPLASH: splash10-00di-0021420900-e014057e2336ae4a4f61 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 365.2 8.390e3 245 366.0 5.155e3 150 367.3 2.766e3 81 370.9 7.540e2 22 517.1 1.821e3 53 527.8 8.190e2 24 573.6 1.778e3 52 574.4 1.182e3 35 678.2 1.364e3 40 689.3 2.404e3 70 689.9 7.200e2 21 719.3 9.520e2 28 720.2 7.070e2 21 730.1 2.357e3 69 730.7 9.020e2 26 851.6 8.050e2 24 891.1 7.460e2 22 891.8 1.286e3 38 892.6 3.046e3 89 893.4 1.530e3 45 894.0 1.991e3 58 896.2 1.123e3 33 897.7 1.396e3 41 1001.7 8.180e2 24 1042.8 2.333e3 68 1043.9 2.631e3 77 1045.0 1.037e3 30 1053.6 1.310e3 38 1060.0 1.123e3 33 1060.9 7.110e2 21 1072.9 1.152e3 34 1083.5 1.377e3 40 1096.2 7.490e2 22 1100.6 1.349e3 39 1203.6 1.481e3 43 1204.4 1.351e3 39 1205.2 2.866e3 84 1206.2 6.070e3 177 1207.2 1.741e3 51 1245.8 1.754e3 51 1246.7 1.155e3 34 1256.3 4.933e3 144 1257.5 7.667e3 224 1258.3 3.494e3 102 1264.5 1.370e3 40 1402.8 7.330e2 21 1404.2 1.469e3 43 1405.9 1.323e3 39 1406.6 7.710e2 23 1407.1 1.153e4 337 1408.0 1.171e4 342 1408.6 5.278e3 154 1409.2 1.773e4 518 1410.2 5.235e3 153 1411.1 1.438e3 42 1425.4 1.423e3 42 1568.2 1.184e3 35 1568.9 9.160e2 27 1569.4 8.558e3 250 1570.1 5.235e3 153 1571.0 8.559e3 250 1572.0 7.569e3 221 1572.6 1.039e3 30 1612.2 9.260e2 27 1627.8 9.500e2 28 1631.2 1.104e3 32 1771.0 1.098e3 32 1771.6 1.336e4 390 1772.4 2.236e4 653 1773.2 2.221e4 648 1774.0 3.422e4 999 1775.1 2.791e4 815 1775.7 2.724e3 80 1776.3 1.254e3 37 //