MassBank Record: FU000176



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

ACCESSION: FU000176
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-I; 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$NAME: GalGlcNAcMan3GlcNAc2-I CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C48H81N3O36 CH$EXACT_MASS: 1275.45998 CH$SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1 CH$LINK: CHEMSPIDER 24606126 CH$LINK: KEGG G00735 CH$LINK: INCHIKEY OGFVOAQTTIHERB-ITFZWLBUSA-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$CHROMATOGRAPHY: RETENTION_TIME 23.485 min AC$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$SPLASH: splash10-00di-5000900000-a9ec63b55c17211c1d58 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 365.1 1.110e4 65 365.8 2.261e4 131 366.7 2.394e3 14 370.4 3.469e3 20 371.3 5.991e3 35 526.9 3.082e3 18 527.7 9.900e3 58 572.9 2.089e3 12 573.7 5.641e3 33 688.8 6.671e3 39 689.4 2.067e3 12 689.9 8.121e3 47 691.5 1.801e3 10 735.2 2.274e3 13 852.0 1.732e3 10 896.0 2.310e3 13 897.0 1.245e4 72 898.1 1.359e4 79 899.2 2.841e3 17 1052.8 5.646e3 33 1053.6 2.074e4 121 1054.2 3.082e3 18 1054.7 4.475e4 260 1055.4 9.084e3 53 1056.1 6.665e3 39 1057.7 1.724e3 10 1058.3 3.022e4 176 1059.2 7.385e4 429 1060.2 1.096e5 637 1061.1 2.743e4 160 1061.8 1.758e3 10 1261.8 3.262e3 19 1263.3 3.399e3 20 1389.5 1.923e3 11 1422.2 5.943e3 35 1422.8 4.622e4 269 1423.6 1.495e5 869 1424.2 3.341e4 194 1424.8 1.718e5 999 1425.7 1.062e5 618 1426.4 1.472e4 86 //