MassBank Record: FU000179



 GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE:25V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000179
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-II; 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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.218 min AC$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$SPLASH: splash10-00di-4001900010-e69a21dd530979e52ab3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 365.2 3.812e3 67 365.8 1.744e4 308 366.5 4.138e3 73 367.2 2.073e3 37 370.1 3.611e3 64 371.0 2.731e3 48 527.0 2.149e3 38 527.8 1.341e3 24 529.0 2.319e3 41 573.9 2.223e3 39 574.5 1.440e3 25 688.9 2.793e3 49 689.9 5.597e3 99 734.5 1.403e3 25 735.5 1.710e3 30 736.1 3.626e3 64 891.9 1.379e3 24 892.8 1.177e3 21 896.7 4.593e3 81 897.5 6.148e3 109 898.1 1.030e4 182 898.9 3.227e3 57 1052.9 1.443e3 26 1053.8 1.239e4 219 1054.8 9.778e3 173 1055.5 1.548e3 27 1056.4 1.399e3 25 1057.9 4.423e3 78 1058.5 8.871e3 157 1059.3 2.081e4 368 1060.1 2.244e4 397 1061.1 8.134e3 144 1262.5 3.687e3 65 1263.6 6.524e3 115 1422.7 2.051e4 363 1423.6 4.832e4 854 1424.2 2.453e4 434 1424.9 5.652e4 999 1425.8 2.795e4 494 1426.4 3.322e3 59 //