MassBank Record: FU000180



 GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000180
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; 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

CH$NAME: GalGlcNAcMan3GlcNAc2-II CH$NAME: Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Hybrid type CH$FORMULA: C48H81N3O36 CH$EXACT_MASS: 1275.45998 CH$SMILES: C(O)C(O1)C(C(O)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(O6)C(C(C(O)C(CO)6)O)O)O)C1OC(C(O)3)C(C(OC(OC(C(O)5)C(OC(C5NC(C)=O)OC(C4CO)C(O)C(NC(C)=O)C(O4)O)CO)3)COC(O2)C(O)C(O)C(O)C(CO)2)O)O CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1 CH$LINK: CHEMSPIDER 24606127 CH$LINK: KEGG G00412 CH$LINK: INCHIKEY XAQRHAPNJNVSNV-ITWWESPWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.159 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C57H92N4O37 MS$FOCUSED_ION: DERIVATIVE_MASS 1424.54404 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1426.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-3009031130-da0de775b7d3c98b16cb PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 324.6 1.330e3 32 365.3 4.177e4 999 366.2 3.991e4 955 367.3 6.299e3 151 370.2 9.478e3 227 370.9 2.878e4 688 371.7 3.632e3 87 527.2 1.029e4 246 527.9 8.662e3 207 528.8 4.536e3 108 572.8 1.127e4 270 573.4 2.464e3 59 574.1 1.312e4 314 574.8 4.472e3 107 648.1 2.962e3 71 688.9 2.126e3 51 689.7 1.081e4 259 690.5 6.345e3 152 707.5 1.650e3 39 734.8 2.580e3 62 735.6 1.719e4 411 736.2 1.663e3 40 737.0 2.401e3 57 851.2 1.304e3 31 891.8 3.482e3 83 893.1 4.522e3 108 896.0 2.934e3 70 896.7 5.015e3 120 897.6 1.601e4 383 898.2 8.567e3 205 899.1 2.664e3 64 1018.4 1.327e3 32 1052.8 1.945e3 47 1053.7 5.886e3 141 1055.3 1.140e4 273 1058.2 1.269e3 30 1058.9 9.590e3 229 1059.7 8.747e3 209 1060.5 1.361e4 326 1061.2 4.267e3 102 1166.3 2.194e3 52 1192.6 1.425e3 34 1261.7 1.762e3 42 1377.6 1.834e3 44 1423.1 1.408e3 34 1423.9 4.023e3 96 1424.7 2.724e3 65 1425.5 2.019e3 48 //