MassBank Record: FU000190



 Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000190
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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, Asialo Fetuin

CH$NAME: Gal2GlcNAc2Man3GlcNAc2 CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C62H104N4O46 CH$EXACT_MASS: 1640.59217 CH$SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1 CH$LINK: CHEMSPIDER 24606131 CH$LINK: KEGG G00274 CH$LINK: INCHIKEY GRHWEVYJIHXESA-HBHDJDHDSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040) AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.480 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O47 MS$FOCUSED_ION: DERIVATIVE_MASS 1789.67624 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1791.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0000300900-f762524fa61338f3dd73 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 365.3 2.730e3 45 366.0 5.807e3 95 370.3 7.840e2 13 526.9 2.233e3 36 527.8 1.066e3 17 575.1 8.610e2 14 690.5 6.990e2 11 735.3 1.831e3 30 735.9 7.300e2 12 736.8 8.760e2 14 892.7 1.312e3 21 896.7 2.513e3 41 897.7 1.184e3 19 898.3 4.329e3 71 1035.5 8.580e2 14 1053.5 8.300e2 14 1054.4 1.833e3 30 1055.6 1.306e3 21 1058.4 1.167e3 19 1059.1 3.089e3 50 1059.7 6.930e2 11 1060.3 4.741e3 77 1061.0 1.026e3 17 1099.1 9.090e2 15 1102.7 1.158e3 19 1221.5 6.660e2 11 1261.9 2.009e3 33 1263.0 2.600e3 42 1264.0 1.033e3 17 1417.8 1.700e3 28 1418.6 7.220e2 12 1419.3 3.783e3 62 1420.2 4.381e3 72 1420.7 6.760e2 11 1422.7 1.087e4 177 1423.3 2.651e3 43 1423.9 1.443e4 236 1424.8 2.758e4 450 1425.8 1.123e4 183 1426.6 8.580e2 14 1428.4 1.118e3 18 1626.9 6.480e2 11 1704.6 1.830e3 30 1786.3 1.221e3 20 1787.0 6.264e3 102 1787.8 3.338e4 545 1788.8 4.975e4 812 1789.3 1.051e3 17 1789.9 6.120e4 999 1790.7 3.015e4 492 1791.5 3.460e3 56 //